ID	Name_des	Formula	Molecular Weight	RT [min]	ChemSpider_Results	mzCloud_Results	TCM_Results	pos_FA1	pos_FA2	pos_FA3	pos_FA4	pos_FA5	pos_FA6	pos_FB1	pos_FB2	pos_FB3	pos_FB4	pos_FB5	pos_FB6	FC	log2FC	Pvalue	ROC	VIP
Com_10017_pos	Halofantrine	C26 H30 Cl2 F3 N O	499.16784	8.204	Full match	No results	No results	43222.2343003	37949.3557569	31107.92537	46273.3803076	39234.2583807	44871.2685399	41466.5242232	44562.7055486	46245.3637077	48157.0006549	34797.9784576	48271.5827614	0.92090079199066	-0.118882350745	0.305462569766621	0.694444444444444	0.338607199773766
Com_1001_pos	1,4,5,6-tetrahydro-6-oxonicotinic acid	C6 H7 N O3	141.04204	0.982	Full match	No results	No results	1480301.05816	1459659.66446	1531910.4464	1393953.11313	1450432.99883	1337404.6523	1625859.82331	1476565.99562	1421898.03711	1565361.3863	1532253.27657	1535944.34251	0.94494132150738	-0.0817033505258	0.0635579167466052	0.833333333333333	0.230025765250997
Com_10028_pos	diaziquone	C16 H20 N4 O6	364.13707	6.172	Full match	Invalid mass	No results	35354.9021779	41232.9645724	39177.7533631	50967.6871946	39125.1646941	39413.4763138	40176.7828297	40444.6694008	38246.4570178	42921.6913741	40976.2463189	37611.6482599	1.02036152806486	0.0290804093878	0.793004882014106	0.527777777777778	0.0912467711805699
Com_10032_pos	1-Chloro-3-isopropylcyclohexane	C9 H17 Cl	160.10157	5.788	Full match	No results	No results	36827.8599002	50544.2735305	39471.9877791	33053.9269171	47717.9842941	38448.0389479	40518.3970422	34132.809903	37069.5754203	27940.355202	37826.4367833	46400.7831575	1.09904808855359	0.136254512402	0.342703592700061	0.638888888888889	0.377447312180243
Com_10048_pos	3,4,5-Trimethoxyphenylacetic acid	C11 H14 O5	226.08343	8.584	Full match	No results	No results	32235.2629638	48864.2649367	46303.3963203	50835.9102905	43675.1092351	44041.1719335	26558.8542072	30861.1436059	32050.1096333	23970.3735697	29064.0461725	27291.5350609	1.56632086843747	0.647379785991	0.000388114135236673	1	1.76004427944767
Com_10057_pos	4-Amino-2-{[N-(6-methyloctanoyl)glycyl]amino}butanoic acid	C15 H29 N3 O4	315.21468	8.568	Full match	No results	No results	7273.8839489	6705.75944591	6835.03710108	7415.533398	6143.8502885	7065.2133512	6508.6419174	7154.4346353	6739.50556233	6336.58528187	6838.07710778	6050.89022246	1.04570345838684	0.0644737887075	0.25645676866796	0.694444444444444	0.175498217882992
Com_10064_pos	Propionyl L-carnitine	C10 H19 N O4	217.13204	13.624	Full match	Invalid mass	No results	40390.2506661	39732.4333157	35427.8842874	32587.6466396	33924.7889046	31170.2031709	48914.1910024	23701.832631	43373.7567481	35304.942212	26649.1158321	35448.4970187	0.999254291586112	-0.00107623115787	0.836985229056358	0.527777777777778	0.162325456141588
Com_1006_pos	1-Linoleoyl-sn-glycero-3-phosphocholine	C26 H50 N O7 P	519.33135	14.429	Full match	Invalid mass	No results	193558.124385	79354.9470479	136723.205309	133902.168721	128523.696491	82633.3458183	152415.200678	131124.382257	116664.855	115192.885159	118340.485592	108196.693463	1.01719961207659	0.0246028169487	0.877869552908043	0.555555555555556	0.273193050455901
Com_1008_pos	hexadecandioic acid	C16 H30 O4	286.21309	13.895	Full match	No results	No results	796311.860607	1000562.00315	1037552.37184	1110848.59709	1173073.20257	1107641.18328	1131676.62631	1415019.61502	1421358.6596	1363477.17072	1366025.56966	1466528.78536	0.762606970719745	-0.3909883766	0.00302575580563991	0.972222222222222	1.09389345635498
Com_1009_pos	Ectocarpene	C11 H16	148.12492	11.581	Full match	Invalid mass	No results	1576355.55684	1576960.94106	1505044.98166	1525841.38542	1557483.78266	1635182.28871	1628914.20279	1683801.94215	1509177.33511	1520775.53746	1476040.37639	1494378.13056	1.00684857859678	0.00984673067979	0.764708281935297	0.638888888888889	0.0305119450601196
Com_1010_pos	Tris(2-chloroethyl) phosphate	C6 H12 Cl3 O4 P	283.95277	10.382	Full match	Full match	No results	1560024.22033	1569051.52017	1414341.75067	1364549.68609	1436421.21983	1245680.59392	1334422.34382	1267491.65282	1378681.206	1277612.21128	1440408.17891	706887.708141	1.15995748592586	0.214071929518	0.183524400283687	0.75	0.685019993330919
Com_10111_pos	Aflatoxin G1	C17 H12 O7	328.05705	7.913	Full match	No results	No results	50779.269811	46561.8410727	41378.9941438	40272.2261264	44572.0662236	40293.9071156	48716.0796761	40234.5438532	42576.4190159	40158.8444358	43469.4554391	47492.8023692	1.00460753189318	0.00663199655101	0.942316098523427	0.444444444444444	0.0847853428546292
Com_1011_pos	3,4-Dihydroxybenzaldehyde	C7 H6 O3	156.04199	1.152	No match	Invalid mass	No results	1241954.94755	983501.949697	1160219.58324	1122027.10539	748560.651688	1292520.16101	814597.764444	1490112.51522	1216998.65903	1241228.52987	1390867.68127	1382135.27369	0.86900692289611	-0.202560424651	0.27899136856112	0.75	0.547159184254816
Com_10126_pos	Ubenimex	C16 H24 N2 O4	308.17224	5.78	Full match	No results	No results	38643.872941	50383.1384657	38069.0524243	34075.1571503	46812.0649255	33619.203973	34398.115093	37034.601639	31861.2454226	30555.3866253	44008.1654086	34913.7336877	1.13550346812073	0.183332112415	0.185111419496843	0.722222222222222	0.486817076510707
Com_1012_pos	thiazol-2-yl)benzene-1,4-diamine	C17 H15 N5 S	321.10478	1.343	Full match	No results	No results	1209585.09529	1129953.3467	1261543.3209	1152624.71196	1127926.30202	1273734.38987	1335369.97256	1300496.52286	1345237.88522	1368719.0797	1321486.06524	1275303.26659	0.900429825118743	-0.151314250625	0.00344518174849076	1	0.418733108531648
Com_10158_pos	4-(3-Fluoro-4-{[(2-fluoro-5-methylphenyl)carbamoyl]amino}phenoxy)-N-methyl-2-pyridinecarboxamide	C21 H18 F2 N4 O3	412.13271	7.287	Full match	No results	No results	40334.2815191	38885.009677	36350.3153817	39010.2968426	42733.8027562	42290.854463	36785.5777645	38605.566052	43897.2952712	45680.5561677	48184.48903	42034.7671801	0.938932569440773	-0.0909065421484	0.248225523001464	0.666666666666667	0.240879574493409
Com_10183_pos	(4-Methoxyphenyl)(3-thienyl)methanone	C12 H10 O2 S	218.03981	0.538	Full match	No results	No results	18952.0874975	26537.1115935	24574.9915212	28940.6352891	29312.5628857	27620.5903173	33911.7756435	37289.7061901	38181.4469375	36213.8859367	36426.9132559	27959.1117875	0.742622489004647	-0.429299089573	0.00474515661321256	0.944444444444444	1.20168044364807
Com_10184_pos	4-Ethoxy-N-(2-pyridinylmethyl)-1-naphthalenesulfonamide	C18 H18 N2 O3 S	342.10482	1.124	Full match	No results	No results	39565.2946363	25010.5523672	33497.4672906	42618.3651953	32478.271846	33723.6414227	30998.1428125	29157.1347203	29285.5238723	39183.2052254	29983.6570839	30569.1255583	1.09365209946481	0.129153876887	0.383201049410487	0.75	0.321943089584816
Com_10190_pos	6,6',7',12'-Tetramethoxy-2,2,2',2'-tetramethyltubocuraran-2,2'-diium	C40 H48 N2 O6	652.35204	9.867	Full match	No results	No results	23986.8438566	32519.8929985	36666.188951	39791.0337559	31044.1052364	45301.2885583	33029.9104242	39581.0193538	48958.7528988	30857.617263	37773.6699424	41558.5205425	0.903131746506432	-0.146991635235	0.353149341322325	0.638888888888889	0.487235160116538
Com_10192_pos	Diethyl ethoxymethylenemalonate	C10 H16 O5	216.09891	10.501	Full match	No results	No results	17270.2083147	17467.8590767	17644.6419212	36959.6708956	16980.3443958	36487.6615852	42030.0269145	38888.5340749	23267.6731083	47322.8412348	47856.1251516	46653.2831632	0.580486409281091	-0.7846658047	0.014941252353311	0.944444444444444	2.32614245338812
Com_10208_pos	santacruzamate A	C15 H22 N2 O3	278.16207	7.88	Full match	No results	No results	4801.63904922	4944.86720343	4777.74215391	5088.24539833	4593.28468612	4449.01272417	4642.66425487	4828.07935802	5019.94262115	4868.83030071	4781.31700856	4756.17034097	0.991618069815474	-0.0121435336325	0.69652999427615	0.555555555555556	0.0467327001739677
Com_1020_pos	HC Blue No. 1	C11 H17 N3 O4	255.12121	0.982	Full match	No results	No results	1731951.21845	1066531.93078	1121733.91868	1074602.5693	1085177.87323	917217.04531	1150798.57419	1270774.40894	1069981.60883	1163843.75576	1105442.47681	1123507.12646	1.01639466882899	0.0234607133314	0.971651598431714	0.722222222222222	0.23722575191204
Com_1022_pos	N1-[4-(1,3-Oxazol-5-yl)phenyl]cyclopropane-1-carboxamide	C13 H12 N2 O2	228.08921	5.983	Partial match	Full match	No results	1420475.78311	1412831.665	1442191.39964	1423233.08234	1359400.05063	1437687.51744	1218814.12012	1379137.54779	1308624.90558	1362851.34726	1275431.17053	1305860.11202	1.08217085316067	0.113928289875	0.00554543379325821	0.944444444444444	0.314879961320923
Com_10235_pos	4-[(3S)-3-Hydroxybutyl]-2-methoxyphenyl beta-D-glucopyranoside	C17 H26 O8	358.16154	7.964	Full match	No results	No results	35188.4500297	41340.3797355	40541.6563789	35279.6840499	37711.3244045	46133.9276396	38873.7409283	39023.5489749	38863.5236512	39782.3591466	44615.5282707	34690.4130216	1.00146834660066	0.00211682262448	0.993247376603102	0.527777777777778	0.0614571179974525
Com_10247_pos	(1R,3R,4R,11S,12R)-6,8,11-Trihydroxy-4,12-bis(4-hydroxyphenyl)-2,13-dioxapentacyclo[9.7.0.0~1,14~.0~3,18~.0~5,10~]octadeca-5,7,9,14,17-pentaen-16-one	C28 H20 O8	484.11794	6.403	Full match	No results	No results	29575.5908408	34904.9257299	45695.2551775	40420.4788526	37580.6747833	39583.1626313	41533.4569937	38768.5809838	42488.8915218	40106.1281127	41286.1496342	41594.4385842	0.92669163318688	-0.109838748791	0.224051961143696	0.75	0.347545218809342
Com_10248_pos	Methyl 3-(2-{[(4-methylphenyl)sulfonyl]amino}-1,2,3,4-tetrahydro-1-isoquinolinyl)-3-phenylpropanoate	C26 H28 N2 O4 S	464.17809	6.393	Full match	No results	No results	38283.0752473	33745.1195823	38806.6675798	34921.9245221	37684.7254716	29727.1894968	43035.5959003	48461.0977612	39836.7720129	30903.705477	39207.7964738	36340.9137612	0.896473334148476	-0.157667424525	0.199134466755138	0.777777777777778	0.427544044988478
Com_10252_pos	ascidiacyclamide	C36 H52 N8 O6 S2	756.34292	9.428	Full match	No results	No results	27825.1152266	23570.6411968	17290.9403876	27861.191957	30429.1164625	34448.5917989	42150.5216302	36886.9834291	30669.9690886	33050.2082625	35497.1627613	46201.2760894	0.719185541131314	-0.475564078412	0.0173553530484052	0.944444444444444	1.36060773729076
Com_10253_pos	Lunacalcipol	C28 H42 O4 S	474.28149	11.435	Full match	No results	No results	39424.0244519	41722.4590678	35802.1241612	38744.2428303	41628.613631	40173.9898843	40217.5578876	37597.9586668	45032.4863201	34682.330476	34655.6393347	39425.3663231	1.02540512499688	0.0361940134867	0.566825108881592	0.611111111111111	0.110916280313196
Com_1025_pos	D-(-)-Quinic acid	C7 H12 O6	192.06303	1.154	Full match	Full match	No results	695124.543258	769212.651258	759044.685945	729616.445873	822457.234238	695469.125424	1243320.67555	1294127.21463	1176967.00315	1093202.53532	1154462.55548	1179743.6047	0.626020039614062	-0.67571925468	1.40699913937176e-07	1	1.85446511949741
Com_10266_pos	2177	C24 H33 N O3	383.24486	14.126	Full match	No results	No results	25075.2275628	26856.2554118	24115.6014423	33189.7700522	32395.5842349	43732.4548645	24761.7893516	37515.4736942	29710.877599	28281.3066052	22097.3942851	46089.1580981	0.98359773066012	-0.0238596885109	0.963672279195968	0.5	0.268081840794979
Com_10269_pos	NECA	C12 H16 N6 O4	308.12229	9.196	Full match	No results	No results	29638.7703343	34429.3891095	31922.866195	33450.6550881	36347.6910129	44632.1522647	36863.8342109	45627.9550144	44912.0248294	36090.3846528	41110.9386153	33899.5186195	0.882253317752447	-0.180735144554	0.125412115091197	0.805555555555556	0.517455791468059
Com_10273_pos	fagaramide	C14 H17 N O3	247.12004	10.198	Full match	No results	No results	38818.2073517	36686.6758456	33390.3948793	42003.7198363	45600.3861545	34672.5462745	43722.7569462	38205.5016051	34981.5823837	39903.520633	43966.4919203	36753.0003456	0.973220868653193	-0.0391608387503	0.641938678620506	0.611111111111111	0.117568436595389
Com_1027_pos	Sorbic acid	C6 H8 O2	112.05223	1.93	Full match	No results	No results	839793.667938	1555769.88925	1595170.43934	1449713.624	1592601.15776	1511614.05453	1362721.39061	1635182.33924	1651157.24495	1597121.49572	1583055.73963	1555437.09452	0.910491045818709	-0.135283265732	0.322764081325849	0.722222222222222	0.489869447510841
Com_10288_pos	(5Z)-5-(3-Bromo-4-methoxybenzylidene)-4-(4-hydroxyphenyl)-2(5H)-furanone	C18 H13 Br O4	372.00054	1.395	Full match	No results	No results	19739.7732479	18303.2574754	13448.8081201	20375.2179631	12391.0811536	14361.2231663	10982.4257895	12799.8908752	48066.0876429	21287.6273396	12053.0520118	16799.5300889	0.808430869869588	-0.306803682921	0.73914036239698	0.555555555555556	0.365592825449012
Com_10302_pos	(2R)-(beta-D-erythro-Hexopyranosyloxy)(3-hydroxy-4-methoxyphenyl)acetonitrile	C15 H19 N O8	341.11046	2.19	Full match	No results	No results	29450.8252144	39073.378737	34084.4069043	37558.254019	33002.9628628	35238.7916204	41784.6128167	38149.194533	32767.9279898	31792.2298439	29132.8666564	38088.9779725	0.98437910490798	-0.0227140603802	0.864439464341131	0.5	0.0687485020454162
Com_10305_pos	[3,3'-(3,7,12,17-Tetramethyl-8,13-divinyl-2,18-porphyrindiyl-kappa~2~N~22~,N~24~)dipropanoato(2-)]iron	C34 H32 Fe N4 O4	616.17457	7.987	Full match	No results	No results	35630.1151977	30723.5421881	40992.837567	32806.6747745	37853.1924392	35908.8530006	42403.1027858	41185.4528133	38969.5754784	38197.6484288	39018.1232303	45697.7192962	0.87144580459291	-0.19851714927	0.0213910844789266	0.916666666666667	0.553659617803806
Com_10308_pos	Carteolol	C16 H24 N2 O3	292.17755	7.339	Full match	No results	No results	44754.9970822	36910.9314819	42204.9748722	46054.8857413	41308.4761441	33285.282335	38671.3464011	45612.9496829	38834.1757122	45803.0651353	46800.5799265	34819.8751816	0.975962335359942	-0.0351026229577	0.735726561224469	0.583333333333333	0.130389466579606
Com_1030_pos	Tetrahydrothiophene	C4 H8 S	88.03431	0.518	Full match	Invalid mass	No results	505531.723859	938057.79162	382223.431026	481314.532779	425862.36801	563630.274953	425012.520251	1285082.3565	781878.30481	771645.937166	765279.004517	472845.290294	0.732298538458043	-0.449496178415	0.195066975180029	0.666666666666667	1.15397034356248
Com_10320_pos	ARECOLINE	C8 H13 N O2	155.09453	1.343	Full match	Invalid mass	No results	18056.4741655	27452.2341397	41841.1155435	25702.8106686	19305.9753438	24324.6144395	23784.3277129	27455.6967365	32476.0247077	34570.9922782	23414.3754247	23374.83098	0.949156685778714	-0.0752818294146	0.593471047924299	0.583333333333333	0.311864095769408
Com_10328_pos	[(1R,2R,3S,4S)-3,4-Bis(4-hydroxyphenyl)-1,2-cyclobutanediyl]bis[(2,4-dihydroxyphenyl)methanone]	C30 H24 O8	512.14963	7.376	Full match	No results	No results	27069.8373879	19490.2831532	22655.6246664	20537.497806	18881.4271317	18980.744537	20007.1736368	22745.3737063	22334.0338503	22835.1077486	20755.495499	23234.0586479	0.967433947962989	-0.0477649309939	0.539665582365954	0.722222222222222	0.215987300693936
Com_10341_pos	(2Z)-5-(2-{(1Z)-3-[(Methoxycarbonyl)amino]-1-propen-1-yl}-1,3-oxazol-4-yl)-2-pentenoic acid	C13 H16 N2 O5	280.10505	6.111	Full match	No results	No results	30610.0341975	35086.9437638	31334.6231486	37798.6875571	27473.5782552	28570.3473833	29284.1164997	33565.8582022	28643.4887655	29513.2879235	31631.5243814	22637.2426158	1.08899529187448	0.122997716769	0.271540864314459	0.611111111111111	0.343026224993682
Com_10360_pos	6-(4-(tert-Butyl)phenyl)-5-(4-methoxyphenyl)-4-phenyl-3-(4-(trifluoromethyl)phenyl)-2,2'-bipyridine	C40 H33 F3 N2 O	614.25292	7.954	Full match	No results	No results	35118.3615286	30243.3251771	39082.684541	28651.2881824	32925.8559238	35747.8621039	38247.8768691	41749.5929167	25820.5925772	37533.5196826	37373.550229	45255.5120272	0.892861324828044	-0.163491974993	0.286879760434061	0.75	0.412734046479858
Com_10366_pos	(3R)-3-Acetamido-3-methoxy-2-oxo-1-azetidinesulfonic acid	C6 H10 N2 O6 S	238.02602	0.949	Full match	No results	No results	43082.8510091	30400.1302086	35239.919761	40129.648623	35019.4849512	40724.6587181	24332.2452474	37643.8629925	39490.9460568	34537.5760323	32332.7540868	37814.3162128	1.08947291041576	0.123630324499	0.335290105575508	0.694444444444444	0.361956306177028
Com_103_pos	2-Furoic acid	C5 H4 O3	112.0159	1.247	Full match	Full match	No results	37485754.6745	41764152.6262	36222835.8272	37551008.0536	36358376.679	40042873.9201	38817286.5808	38316823.6418	43268580.021	16002941.619	36348172.6199	36500865.9938	1.09639130757937	0.132762795332	0.404464814406584	0.527777777777778	0.540485580493115
Com_10404_pos	(16beta,23R)-16,23-Epoxylanosta-8,24-dien-3-one	C30 H46 O2	438.34816	14.992	Full match	No results	No results	26232.7018167	40158.0993729	34493.6726713	34302.4972417	36805.6884943	30867.1216758	30241.9702821	41139.2043918	40948.8745574	30157.4434127	30494.0023371	26042.5423063	1.01927276743844	0.0275401825843	0.803447145568252	0.583333333333333	0.0989589202508309
Com_10407_pos	(3R,5R,7R,8S)-5-Benzoyl-8-[(2S)-3,3-dimethyl-2-oxiranyl]-6,6-dimethyl-1,3-bis(3-methyl-2-buten-1-yl)-2,4,9-adamantanetrione	C33 H40 O5	516.29008	11.335	Full match	No results	No results	10007.6017919	7835.59449996	14769.5915129	11677.6071271	9557.21860264	12970.7989511	13364.1566076	14356.2777255	12491.082481	10552.8344998	10459.1165221	15532.4810581	0.870530733426138	-0.20003286286	0.22322764983348	0.722222222222222	0.595349156061897
Com_10416_pos	Ruxolitinib	C17 H18 N6	306.16048	5.92	Full match	No results	No results	29363.4086605	34147.4747636	33453.9442716	33773.9733532	26660.6107732	29152.9587711	28211.7748815	31587.927226	25745.2259756	35396.6292645	30735.1041305	26004.722064	1.04992637311943	0.0702881613582	0.45494506779139	0.638888888888889	0.202798166855382
Com_10419_pos	(1R)-1,5-Anhydro-2,6-dideoxy-1-[(3R)-3,8-dihydroxy-5-methoxy-3-methyl-1,7,12-trioxo-1,2,3,4,7,12-hexahydro-9-tetraphenyl]-4-O-[(5S,6S)-6-methyl-5-{[(6S)-6-methyl-5-oxotetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-2-yl]-D-ribo-hexitol	C38 H44 O13	708.27782	8.35	Full match	No results	No results	39523.3747155	32931.6512577	35460.1771524	42617.6058666	41532.6133033	39700.4235709	32572.0279684	37858.8917622	29585.8921618	45536.5431732	43041.4422865	43607.625359	0.998119843713934	-0.00271504530531	0.938381619320256	0.555555555555556	0.0869401196893342
Com_1042_pos	4-(Difluoromethyl)biphenyl	C13 H10 F2	204.07424	1.088	Full match	No results	No results	767950.427394	911955.119575	815757.662946	938112.529545	943868.576718	919665.456794	1110229.94766	1016829.03262	1035883.31164	1021055.1972	1009889.30172	919040.310447	0.866574995120867	-0.206603486405	0.0080736474669391	0.916666666666667	0.574773657459542
Com_1044_pos	Eicosatetraynoic acid	C20 H24 O2	308.19508	13.895	No results	Invalid mass	No results	658168.898843	903015.244609	956308.347015	1004362.4544	1071139.98451	1040106.00856	1059847.6203	1315290.85241	1335861.70092	1282213.22056	1276895.0813	1375131.61763	0.736811515312157	-0.440632486018	0.00568256317425432	0.972222222222222	1.25246013147746
Com_1045_pos	(+)-varitriol	C15 H20 O5	280.12997	8.892	Full match	Invalid mass	No results	1325402.33958	1373393.92765	1275174.675	1368024.83253	1340260.52989	1380599.6926	1352133.2215	1347918.35479	1326479.75259	1315757.00321	1385577.66241	1458319.78312	0.984934402453073	-0.0219004519499	0.462878007910192	0.416666666666667	0.0644342883872098
Com_10470_pos	fluacrypyrim	C20 H21 F3 N2 O5	426.14149	8.193	Full match	No results	No results	33823.765242	31046.0919086	28811.5785696	29904.5810517	30492.0593991	35113.4802426	40666.6214357	36525.7980799	35736.7784122	31572.2030213	37388.7998427	44256.45213	0.836587913061093	-0.257410940669	0.0131850775499566	0.944444444444444	0.693140717324518
Com_10475_pos	2,4-Dimethyl-5-{[(2-methyl-2-propanyl)(diphenyl)silyl]oxy}pentyl acetate	C25 H36 O3 Si	412.24202	14.001	Full match	No results	No results	17812.3440472	17122.7973263	15877.2822917	15072.9859536	14035.4374532	12910.9992639	11233.0037584	11767.5736234	11240.8400283	9674.35032307	10288.164539	10322.3994906	1.4386661042068	0.52473180007	0.000226034617845225	1	1.42694132873855
Com_10480_pos	3-Methoxy-4-(methoxycarbonyl)-2,5,6-trimethylphenyl 4-[(2,4-dihydroxy-3,6-dimethylbenzoyl)oxy]-2-methoxy-3,5,6-trimethylbenzoate	C32 H36 O10	580.23332	9.093	Full match	No results	No results	28654.9429805	27116.1161338	22850.9944592	29149.5479382	22595.6644788	43987.1405157	27012.2136555	31946.7282529	29116.4534518	22161.9730986	29072.6350073	34153.7303233	1.00513463360521	0.00738875734997	0.920134614685693	0.555555555555556	0.169853360706465
Com_10488_pos	L-serine phosphoethanolamine	C5 H13 N2 O6 P	228.05042	0.954	Full match	No results	No results	41500.0823429	47027.7979882	41857.5720698	35829.5572612	29443.1825892	37148.5276587	17503.8251279	24663.9474599	17831.2400727	18631.8407638	16427.9055481	17594.4499308	2.0665786813942	1.04724429287	1.03992267101283e-05	1	2.86480621414232
Com_1049_pos	Estramustine	C23 H31 Cl2 N O3	439.16763	1.087	Full match	No results	No results	1489428.53402	1280375.24485	1368245.30637	1168725.25896	1228090.04665	1357079.87216	1451469.22377	1403593.47728	1286439.46807	1345965.48356	1421664.4587	1350324.8179	0.955504015649363	-0.065666158529	0.263955879225128	0.666666666666667	0.200487688825341
Com_10506_pos	Oxatomide	C27 H30 N4 O	426.24324	15.527	Full match	No results	No results	47072.878765	27455.2690502	40503.5994383	26184.1494512	39942.8721119	24851.6182309	32575.8684978	32631.2617614	31369.8478553	31436.8775768	19454.2032993	24165.4234233	1.2002925312131	0.263386057415	0.260111337849478	0.666666666666667	0.717241370631537
Com_10513_pos	4-aminobenzoylglutamic acid	C12 H14 N2 O5	266.08949	5.89	Full match	No results	No results	39950.6454426	31322.1958087	36294.4144672	34332.1195795	33582.1619369	31456.8250605	42406.6925931	34307.9972746	36476.0650406	30493.585248	34570.7769608	27881.9738844	1.00388707966144	0.00559699959307	0.900123417886016	0.5	0.107173581619583
Com_1051_pos	AB-CHMINACA metabolite M6	C20 H26 N4 O4	386.19274	8.032	No match	Invalid mass	No results	1282711.56661	585576.889294	1366198.97912	1422968.55856	1258782.62078	1241864.91902	1432589.70102	1206589.88989	1423865.80981	1378470.41034	1395861.11322	1223019.04567	0.888058547008132	-0.171273302666	0.312909338096567	0.666666666666667	0.617921083832769
Com_10527_pos	2-(10H-Phenoxazin-10-yl)ethyl (2-(2-((6-chlorohexyl)oxy)ethoxy)ethyl)carbamate	C25 H33 Cl N2 O5	476.20751	6.209	Full match	No results	No results	36129.098701	28189.2912518	33154.5436256	35755.9495798	36322.3040186	26772.8944248	32874.9750989	28630.7540838	29007.6526904	33630.8032489	31163.296968	15119.0006636	1.15195759737319	0.204087613321	0.255689081553947	0.694444444444444	0.663596436472364
Com_10528_pos	phenylalaninol	C9 H13 N O	151.09951	1.663	Full match	No results	No results	26880.3854142	33190.0452426	33986.4103929	26751.4607517	28953.4253701	34467.6335734	25646.6695683	34010.9164055	35589.8981845	24982.0408494	24415.3489667	36245.2282891	1.01846015033225	0.0263895325446	0.770614849158985	0.527777777777778	0.115268001980893
Com_1052_pos	N-Allyl-4-methyl-N-[(1-methyl-3-oxocyclobutyl)methyl]benzenesulfonamide	C16 H21 N O3 S	307.12554	0.988	Full match	No results	No results	1335703.68034	1225934.35482	1490818.53189	1247026.90198	1345727.03751	1543747.97216	1585833.84697	1092853.17888	1434120.40986	1285014.41496	1386365.88851	1265108.91702	1.0173508106938	0.0248172461348	0.759981545735709	0.5	0.0914771284587879
Com_10532_pos	(1R,2S,5R,6S)-2,6-Bis(1,3-benzodioxol-5-yl)-N-isobutyl-5-(1-piperidinylcarbonyl)-3-cyclohexene-1-carboxamide	C31 H36 N2 O6	532.25666	0.961	Full match	No results	No results	21561.3057842	46593.3941696	18405.4075893	19703.7008798	20336.2228777	19460.9905056	23518.2278838	36693.2828158	17047.5948028	24297.3900504	21278.6204471	22041.3756019	1.00817613811118	0.0117477136197	0.889992768561216	0.666666666666667	0.189741100420861
Com_10543_pos	Ethyl 4-(5-amino-2-fluorophenyl)-7-{[2-(trimethylsilyl)ethoxy]methyl}-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate	C21 H27 F N4 O3 Si	430.18225	11.855	Full match	No results	No results	34006.4641651	34189.3602594	38519.3086893	35287.2881351	33156.3653756	33139.269829	34813.2976606	33691.0071672	33897.8331848	29855.3642541	30469.3111947	31791.3409964	1.0708412129146	0.0987445694213	0.0741570913769118	0.777777777777778	0.272441854309917
Com_10545_pos	(+)-Aspicilin	C18 H32 O5	328.22385	11.401	Full match	No results	No results	41297.7098005	38165.9239193	32116.2334912	31185.0528863	31561.4952887	43430.3107904	33559.6438551	34713.1623167	41909.7371078	32614.8821285	42505.4599271	30055.6328524	1.01113588637674	0.0159768938069	0.903867011397876	0.472222222222222	0.0470253922737381
Com_10549_pos	evatanepag	C25 H28 N2 O5 S	468.16973	5.569	Full match	No results	No results	27282.3480547	31872.784121	36806.670762	35295.474889	32754.547361	31729.9464422	31162.4710024	26241.5615299	33163.9531601	20653.8733884	28388.7401755	43566.1105429	1.06859530256043	0.0957155803421	0.452471087966662	0.666666666666667	0.361685569409513
Com_1054_pos	fosfocreatinine	C4 H8 N3 O4 P	193.02484	0.94	Full match	No results	No results	1477708.98732	1405968.0335	1406638.54153	1367844.01569	1255045.12722	1255238.46346	1356490.02703	1431068.80159	1277711.65432	1481201.91855	1315518.55702	1340434.94688	0.995856989497745	-0.00598951660612	0.895920566668984	0.472222222222222	0.0806437601602238
Com_10550_pos	Flupentixol	C23 H25 F3 N2 O S	434.16567	5.494	Full match	No results	No results	5298.00088565	7029.65724899	6083.53647444	7835.14610817	6109.89926233	9519.03083687	21331.2038277	6942.15185181	9348.54084596	6429.09877534	8564.48180741	8821.1605357	0.681600953801451	-0.55300074048	0.151711920853069	0.75	1.24723226267902
Com_10551_pos	Daclatasvir	C40 H50 N8 O6	738.38172	11.893	Full match	No results	No results	37113.3100225	20016.5672375	36257.6446569	29816.2304024	43138.2580159	20065.2901207	18656.4049243	25605.3765638	28863.8673605	32345.4806108	35509.6375668	23893.722165	1.13060123109603	0.177090173037	0.551369028116097	0.666666666666667	0.418168788809423
Com_10557_pos	Quercitrin	C21 H20 O11	448.09927	8.053	Full match	No results	No results	34931.8327406	34945.4145452	35596.1855551	33216.4328107	32201.2319531	31412.7962247	37407.5359693	45608.7925373	40272.5145432	29077.4910483	38448.030658	33252.1594846	0.902874244668865	-0.147403036558	0.213407763230315	0.75	0.378760652649636
Com_10566_pos	(2S,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furancarboxamide	C10 H12 N6 O4	280.09162	8.234	Full match	No results	No results	26913.9128777	24327.702481	25904.9416679	29453.9051126	23701.020113	26033.8077457	29083.0126874	32099.9441063	36567.7148833	35328.1266979	36947.8024623	28646.760952	0.786896082041324	-0.34575496973	0.00235244052826428	0.944444444444444	0.937054420215596
Com_10577_pos	2-Hexyl-3-methylenesuccinic acid	C11 H18 O4	214.11992	9.858	Full match	No results	No results	33018.8666425	40742.2137743	33030.7965832	45874.6923287	37084.6113574	35314.7211615	44251.3874272	37248.7165348	32160.5917398	36550.94638	34627.070316	34104.8096394	1.02796328365157	0.0397887358939	0.718628916358255	0.555555555555556	0.115262836969632
Com_1057_pos	4-Acetamidobutanoic acid	C6 H11 N O3	145.07363	0.977	Full match	Full match	No results	1480590.08439	1284204.13276	1154348.66085	1395585.33853	1332735.99659	1388879.32968	1385468.69876	1370238.90299	1335476.10361	1535449.10552	1293333.49755	1430490.68628	0.962383681263314	-0.0553159153411	0.37482587832792	0.611111111111111	0.157648717453146
Com_10584_pos	Skatole	C9 H9 N	131.07327	5.618	Full match	No results	No results	32799.3361852	30529.2286999	30777.0826074	32371.4887258	29951.8177941	25753.5916979	30804.3799572	26210.6788586	28805.1736779	27797.1971476	25223.6748358	24865.5801993	1.11285953942822	0.154271513113	0.0541409510214859	0.805555555555556	0.429211891945824
Com_10586_pos	Butyl (3beta,7beta,12beta)-12-acetoxy-3,7-dihydroxy-4,4,14-trimethyl-11,15-dioxochol-8-en-24-oate	C33 H50 O8	574.3488	11.0	Full match	No results	No results	21791.5972218	32120.3261276	33629.652861	38950.3978777	30254.999325	32223.3933166	24491.6544323	32511.9393912	34996.5837235	39053.5364954	27662.1417601	38771.6329688	0.956872599400647	-0.0636012416998	0.694409357030013	0.611111111111111	0.236692893457437
Com_10591_pos	[(2R,3R,4S)-6-Hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-5,7-dimethoxy-1,2,3,4-tetrahydro-2-naphthalenyl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)acrylate	C32 H36 O11	596.22782	7.846	Full match	No results	No results	29531.4848772	34400.8875149	32924.3864725	38257.8824909	37393.7640784	38001.1261855	30760.4778896	33534.3238173	32044.0968629	32538.9037783	36714.6594789	32660.1037107	1.06182500614031	0.0865460226619	0.268671358009078	0.75	0.262912476439724
Com_105_pos	DL-Arginine	C6 H14 N4 O2	174.11139	0.936	Full match	No results	No results	13137609.9871	17194651.4646	14493037.8746	14312116.2145	12191249.0527	13932673.9703	15019510.6079	19558940.7096	13724526.9913	13042097.1933	16251716.7768	13644616.6351	0.934458811833599	-0.097797019224	0.43143101412879	0.583333333333333	0.255429206368805
Com_10600_pos	sulfadimidine	C12 H14 N4 O2 S	278.08489	11.754	Full match	No results	No results	22466.4088748	25833.5731819	26217.9893112	24288.4732831	20777.8220771	27970.2210689	30830.9712899	30648.607109	32763.1866435	33872.826138	30421.2157586	32644.8926479	0.771802364535055	-0.373696631084	0.00114104944644718	1	1.04038559603427
Com_10601_pos	methyl eugenol	C11 H14 O2	178.09869	13.091	Full match	No results	No results	35423.1362696	31783.0848644	31619.4478206	29553.1568435	25843.3031162	34077.6795007	24442.2095034	21595.2081096	29112.7045602	21837.9266205	21469.0632647	24210.630521	1.3198485166344	0.400372356219	0.00183191794203224	0.972222222222222	1.10065879434472
Com_10605_pos	riboprine	C15 H21 N5 O4	335.1581	7.413	Full match	No results	No results	36998.0375975	37455.9416041	45132.0706784	43371.083899	41472.7917042	32674.9591641	39550.2950132	39256.3495782	40000.5494385	37736.506272	41802.9698927	39257.3076496	0.997899474573497	-0.00303360481468	0.886953824282672	0.472222222222222	0.0412083403682915
Com_10623_pos	Methyl (9Z)-12-hydroxy-9-dodecenoate	C13 H24 O3	228.17168	12.46	Full match	No results	No results	29686.1043305	23122.3307917	32357.1006045	28267.667183	31375.2957703	31116.2620977	28070.3629056	25375.9414398	39821.1422744	34987.0263556	44188.499993	35958.8704671	0.844161250580053	-0.244409487908	0.150802091959817	0.722222222222222	0.624365230221453
Com_1062_pos	(6aR,6bS,14aR,14bS)-2,2,10,10-Tetramethyl-6a,6b,14a,14b-tetrahydro-2H,6H,10H,14H-pyrano[2'',3'':7',8']chromeno[3',4':3,4]cyclobuta[1,2-c]pyrano[2,3-h]chromene-6,14-dione	C28 H24 O6	456.15784	1.039	Full match	No results	No results	1385143.52319	1130819.38355	1296343.5225	1082256.85746	1064966.23871	1421110.28939	1111989.96698	1207865.44883	1207805.1221	1076692.9129	1371157.00199	1360320.71488	1.00610818952833	0.00878545037565	0.959642268225137	0.527777777777778	0.0153002215344326
Com_10643_pos	geroquinol	C16 H22 O2	246.16123	10.601	Full match	No results	No results	43545.6246402	39096.3443389	32587.6726406	42268.8449699	40155.9410396	28414.6963178	33101.607304	37402.9040447	30357.2115713	43747.7950065	36714.4249338	40428.1249082	1.01946794102956	0.0278164079735	0.863712841370747	0.527777777777778	0.114119903556703
Com_10656_pos	Bizelesin	C43 H36 Cl2 N8 O5	814.22229	5.956	Full match	No results	No results	16448.9434455	32996.5275211	30429.4871634	34575.6675552	28399.119157	36250.0100054	33536.247166	30006.301171	21007.2465867	35587.5542352	33740.5761589	32709.2336374	0.959871814601144	-0.0590863398734	0.695988985676613	0.527777777777778	0.375298964119232
Com_1065_pos	Ferulic acid	C10 H10 O4	194.05755	6.968	Full match	Full match	Partial match	1335654.51684	1265119.35247	1099334.48511	1294902.47211	1014619.71107	1125816.99454	1580539.26714	1107573.5923	1321549.72923	1379590.76291	1180352.70664	1109197.09481	0.929239542925958	-0.105877546886	0.359055150750098	0.666666666666667	0.289986739970193
Com_10663_pos	2,2'-{[2-(Carboxymethoxy)phenyl]imino}diacetic acid	C12 H13 N O7	283.06812	1.235	Full match	No results	No results	23544.9846794	16625.7038516	27510.6332069	22334.6007414	16885.8739035	16840.4552991	16512.5200342	23474.8292432	21961.7281677	22537.8507686	25900.7574309	20546.7783828	0.945070135667299	-0.0815066961095	0.550976745967288	0.527777777777778	0.298363202656124
Com_10666_pos	(+)-Marmesin	C14 H14 O4	246.08857	9.933	Full match	No results	No results	45067.747845	40203.6055249	36322.867496	37440.3663191	36099.4995315	36749.8878827	34626.4273848	32981.4462659	36034.7370767	34530.6578204	29675.1026238	30221.8993406	1.17071569599799	0.227390765187	0.00821419471629156	1	0.625721127841918
Com_1066_pos	Azelaic acid	C9 H16 O4	188.10435	9.906	Full match	Invalid mass	No results	1233231.93513	1287674.81932	1318108.53414	1300033.75721	1304282.68175	1436941.23121	1483122.04321	1472435.01889	1582384.06239	1448549.50413	1433153.66576	1422820.87097	0.891185072420705	-0.16620302752	0.00139076328881004	0.944444444444444	0.45829987741884
Com_10674_pos	Kyotorphin	C15 H23 N5 O4	337.17485	6.222	Full match	No results	No results	34203.7735249	20583.7018099	31804.9697055	44319.6452377	36164.4808902	39911.3137881	35476.1047841	36086.5268073	33071.1574255	33417.0596652	32071.4527481	36422.6119449	1.00214467436627	0.00309079787849	0.837696979098737	0.555555555555556	0.193321660608945
Com_10681_pos	Tetrahydrofolic acid	C19 H23 N7 O6	445.17233	7.271	Full match	No results	No results	30824.4852925	26677.9628403	28806.7297132	26340.1847991	42138.2792047	25984.5251219	24723.3870204	29368.9337995	23864.0191094	28583.0002962	27548.1819339	31298.5165444	1.09303160283956	0.128335114277	0.389933290458164	0.416666666666667	0.309743998891484
Com_10695_pos	zinniol	C15 H22 O4	266.15093	11.681	Full match	No results	No results	14047.7732586	13864.4540293	13877.1992505	12302.607415	6383.05084558	13111.3718281	13644.2646326	12746.1747385	16681.6136693	9750.55806762	17822.411546	17659.9250689	0.833322011106069	-0.263054007392	0.250593487837081	0.666666666666667	0.777256869723629
Com_10704_pos	ibufenac	C12 H16 O2	192.11458	10.205	Full match	Invalid mass	No results	32606.2370378	29872.6713786	30836.3987618	32899.2357602	29942.3903545	28969.5516742	32711.5501757	31356.2040411	29734.5186569	25050.4932568	26029.1650627	26629.7320826	1.0793813168811	0.110204620887	0.145850572394551	0.722222222222222	0.319563045418708
Com_10709_pos	Clorexolone	C14 H17 Cl N2 O3 S	328.06576	0.96	Full match	No results	No results	18069.3689075	35285.3965806	28456.5734675	21977.6381486	25625.0130459	23366.2569527	21164.0279903	24337.6602824	24835.1210383	19614.1326812	19156.7553221	24115.7687985	1.14679681861333	0.197609807444	0.286413521680998	0.666666666666667	0.476983381118511
Com_10712_pos	Tobicillin	C27 H30 N2 O6 S	510.18405	5.438	Full match	No results	No results	28714.7198794	24976.863554	29553.0609337	38696.0636083	29018.2855847	30647.7608516	43650.0370304	41360.0518877	27240.5970277	28874.4302497	30554.5400917	35346.2577341	0.877217498448118	-0.188993504179	0.240104725013037	0.666666666666667	0.493285980526781
Com_10713_pos	gibberellin A7	C19 H22 O5	330.14711	14.847	Full match	No results	No results	25190.8563445	23365.4583871	15951.5886626	17374.1346427	20069.0682598	19656.1346819	21156.6693712	24008.4153373	31550.0271151	22867.5512413	23688.4096078	39633.2020445	0.746495088540241	-0.421795326506	0.0453922154692948	0.833333333333333	1.11074609520435
Com_1071_pos	N-Acetyl-b-D-glucosamine	C8 H15 N O6	221.08937	1.31	Full match	No results	No results	981806.11289	745460.109427	970801.002574	1278000.2151	813397.129917	697789.286621	1007345.86842	1058756.40619	1018608.35672	869657.554928	854424.049418	911001.271765	0.959344747216926	-0.0598787439571	0.565183914727817	0.666666666666667	0.250106529426633
Com_10726_pos	Phosphoarginine	C6 H15 N4 O5 P	254.07818	7.139	Full match	No results	No results	34283.564816	34905.0951557	27518.1677614	44547.3630086	28895.2342069	32585.509314	27782.1151453	27810.4758988	25550.7803396	27530.3363916	25409.0638357	31356.5906464	1.2254334850927	0.293292178753	0.0389723401725678	0.861111111111111	0.766664237397825
Com_1072_pos	2-O-ETHYL ASCORBIC ACID	C8 H12 O6	204.06286	1.311	Full match	No results	No results	988456.079364	618583.779731	1077044.37034	1189381.20011	950106.357137	1142722.24025	1102780.71751	1123249.39511	1107362.19948	897893.938506	1148526.58657	969227.843351	0.939715829074948	-0.0897035444439	0.474535262357948	0.555555555555556	0.332067734209183
Com_10730_pos	N~2~,N~6~-Diacetyl-N-(4-methyl-2-oxo-2H-chromen-7-yl)lysinamide	C20 H25 N3 O5	387.17802	5.33	Full match	No results	No results	23508.5229444	35766.3749002	42057.8752544	34214.7568594	38982.7398133	41911.1423127	29316.6424771	28024.6090353	33686.1185866	42047.6786998	37011.2301369	31769.5261748	1.07225755516873	0.100651481295	0.584396600435492	0.666666666666667	0.321106167866235
Com_1073_pos	Chlorogenic acid	C16 H18 O9	354.0937	7.174	Full match	Full match	Full match	1201155.09748	1148848.25275	1124245.8836	1163163.79371	1259993.85846	1188047.10018	1240551.61333	1378954.24647	1260079.32044	1280715.78833	1004068.36129	1330040.06127	0.945431936846949	-0.0809544948909	0.322629328180584	0.805555555555556	0.205113901138034
Com_10750_pos	DL-Tryptophan	C11 H12 N2 O2	204.08936	8.857	Full match	No results	No results	44851.3989716	40311.573805	28492.26466	35085.6921043	37048.7493298	32748.6050294	32821.0714514	30373.6855408	26775.2882665	31049.3756456	30839.6714862	26503.4606162	1.22524756579309	0.293073280539	0.0301611539504605	0.861111111111111	0.7782876410147
Com_10754_pos	methyl diethyl-3,6-epidioxydodecaenoate	C17 H30 O4	298.21343	11.991	Full match	No results	No results	20415.6653893	30959.948942	20113.9364064	29129.4284273	28395.4143328	35266.7123665	34784.6122193	43888.8310751	31084.029704	28623.3313425	35070.6883933	39674.3939546	0.770817231152114	-0.37553927232	0.0405912095416611	0.833333333333333	1.09033366506446
Com_1075_pos	(1R,3S)-5-(1,8-Dihydroxy-6-methyl-9,10-dioxo-9,10-dihydro-2-anthracenyl)-10-hydroxy-7-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-6,9-dione	C31 H24 O9	540.14467	7.683	Full match	No results	No results	1095861.93723	1138596.54014	1102651.42726	1183566.0757	1118024.10167	1093293.79916	1309457.50919	1194088.05666	1228821.77254	1241785.48685	1214439.5028	1116691.10848	0.921523981876725	-0.117906383633	0.0110371875859382	0.916666666666667	0.320414670109489
Com_10765_pos	Dodecanedioic acid	C12 H22 O4	230.15106	9.736	Full match	No results	No results	38171.1277831	41929.1307016	39099.8194704	35049.3720598	35803.1772785	34279.7918653	40933.7031026	35245.6058174	39378.7472579	38739.0032225	34866.0075675	41812.6815706	0.971237978784198	-0.0421032577951	0.520235023424366	0.611111111111111	0.136106698309743
Com_1076_pos	Dimethyl [2-(2-benzoyl-1-benzylhydrazino)-2-cyclohexyl-1-diazoethyl]phosphonate	C24 H31 N4 O4 P	470.20987	0.981	Full match	No results	No results	1408393.29249	1167286.16881	1302383.31484	1336725.48476	1290294.12003	1276999.17388	1497644.69181	1373229.62615	1272703.2352	1197656.01395	1251948.10433	1063574.74765	1.01636791467044	0.0234227373354	0.716752799880407	0.611111111111111	0.088042756867983
Com_10790_pos	hexobarbital	C12 H16 N2 O3	236.11545	8.749	Full match	No results	No results	22091.1764653	19612.4522338	18607.1762238	18656.3890949	18274.976331	19510.5112076	30785.7739569	27715.3952978	28650.9193939	33435.3017737	42660.0331403	29077.6345273	0.607059125399174	-0.720091058199	0.000263727559061956	1	1.9399126719898
Com_1079_pos	2-pyridone	C5 H5 N O	95.0369	1.006	Full match	No results	No results	1006007.49698	1205565.75977	1042085.79277	873190.162625	938109.696787	931759.124132	1026463.79848	861975.164661	1000510.94342	1002709.2633	1037698.59577	942056.639738	1.02134130194939	0.0304650526494	0.752978068233383	0.472222222222222	0.10314903045046
Com_1080_pos	2H-Pyran	C5 H6 O	82.04171	1.147	Full match	No results	No results	398462.376469	1232190.73544	1274420.97284	1223710.8943	1148355.9182	1194644.65541	1412731.78123	1429574.30407	1556027.02592	1410597.07486	1327090.84544	1389841.45763	0.75907693337712	-0.397681982927	0.126126560437042	1	1.39225164089055
Com_1081_pos	Plagiochin D	C29 H26 O4	438.18391	0.979	Full match	No results	No results	1414133.33063	1195563.12604	1327665.22769	1383312.95293	1298782.64504	1281171.30606	1520977.7541	1379099.76924	1306827.58358	1191824.22276	1266010.8925	1071012.93034	1.02131343033048	0.0304256820737	0.654221267021137	0.611111111111111	0.107432789206895
Com_10822_pos	enoxolone	C30 H46 O4	470.33814	11.888	Full match	No results	No results	26261.8219788	30967.4908218	33404.7090413	23066.6831785	27087.1464297	31571.8984441	26701.6659878	40271.2309887	29582.1824065	23087.843903	36192.4725498	25842.5573299	0.948710324455267	-0.0759604473327	0.699574288579724	0.472222222222222	0.164846045973228
Com_10832_pos	Quillaic Acid	C30 H46 O5	486.33373	11.58	Full match	No results	No results	33269.6526674	26629.2736608	23159.4368676	31842.9167988	17740.6465111	24591.3419622	22498.900436	29917.791103	21085.1737313	16376.3449567	19151.2909381	34818.0760965	1.09305468650304	0.128365582138	0.510259286501892	0.638888888888889	0.410284606956587
Com_10845_pos	chlorocide	C13 H10 Cl2 S	267.98722	8.624	Full match	No results	No results	30198.2246468	31637.6291749	27875.3275047	21400.6934048	25684.033145	24996.6539674	26258.9275425	23757.716286	25658.8989478	23129.8145891	31574.423737	26289.8646326	1.0326988427437	0.046419594546	0.699899647504598	0.583333333333333	0.160339018995778
Com_1084_pos	L-(+)-Aspartic acid	C4 H7 N O4	133.03806	1.144	Full match	No results	No results	1329569.94248	1300082.65506	971533.415211	1041859.36175	933733.628248	1010839.14264	957478.52274	1199611.20498	1335103.65034	1203719.56473	1397030.03789	937945.913404	0.93695381119335	-0.0939501654712	0.505426725975639	0.611111111111111	0.294464243933813
Com_10859_pos	Loxoprofen	C15 H18 O3	246.12485	8.146	Full match	No results	No results	43988.0554684	34358.2055751	35780.9777975	37220.6087583	31649.5474201	35860.3371117	37105.2371686	36667.082365	37566.1060291	27288.4332114	29855.1397394	30714.4506616	1.0987029790813	0.135801424028	0.206461521558102	0.638888888888889	0.39174369146881
Com_10868_pos	(3S,8aS)-3-(4-Hydroxybenzyl)hexahydropyrrolo[1,2-a]pyrazine-1,4-dione	C14 H16 N2 O3	260.11519	8.024	Full match	No results	No results	32872.3589146	37511.3710937	37009.4044358	32936.2817516	32055.4528504	34620.1957406	32761.5832158	30960.8616335	43011.670037	35600.9598776	34722.8188489	36566.0500325	0.969016212575918	-0.0454072913655	0.614527962096259	0.527777777777778	0.111686851042781
Com_10869_pos	balgacyclamide A	C25 H36 N6 O5 S	532.24875	9.861	Full match	No results	No results	39834.7973619	25773.4121471	30598.3078933	37281.5701318	39021.730938	40022.7213613	41759.6119245	31389.048866	43010.4058208	27085.8016856	38833.0948533	35559.7285027	0.976542887490086	-0.0342446895766	0.823458440004446	0.444444444444444	0.120296784366443
Com_1086_pos	Torasemide	C16 H20 N4 O3 S	348.12685	1.113	Full match	No results	No results	1227228.25452	1272495.56639	1348960.70367	1235267.40035	1450288.13233	1431250.69648	1112127.35558	1406198.44847	1101368.47646	1165719.49743	1286729.70983	1270122.63476	1.08488178183812	0.117537842626	0.124241207751113	0.75	0.336501587422537
Com_10883_pos	Dimethyl 2-(3-heptanyl)succinate	C13 H24 O4	244.16672	11.4	Full match	No results	No results	33439.9064423	40032.3892576	39523.3032715	33744.4832871	40464.6566553	33139.4336454	31954.4622738	35536.7697942	32974.9199489	34283.7079481	30396.5612122	31204.1944238	1.12219751328387	0.166326621007	0.0423418880415496	0.833333333333333	0.445931983228188
Com_1088_pos	D-PANTOTHENIC ACID	C9 H17 N O5	219.11008	5.423	Full match	No results	No results	373358.524626	405498.548199	446974.979453	426701.608183	390568.229138	410407.430862	530609.642852	516811.597738	446901.272829	464651.548203	460347.575069	511160.757477	0.837237352233806	-0.256291417933	0.00115969266687037	0.972222222222222	0.700530587473078
Com_10909_pos	(2R)-3-{[(2-Aminoethoxy)(hydroxy)phosphoryl]oxy}-2-[(9Z,12Z,15Z)-9,12,15-octadecatrienoyloxy]propyl (11Z)-11-icosenoate	C43 H78 N O8 P	767.54991	8.992	Full match	No results	No results	36012.7508706	32634.7654113	22476.8704389	23281.3692556	31551.8220288	20527.9952758	32209.690439	29310.1643559	28581.6527427	29731.9863739	41682.3750905	28333.9934217	0.876932809724368	-0.189461786757	0.234593800274016	0.611111111111111	0.609446510178023
Com_1090_pos	Talarozole	C21 H23 N5 S	377.16722	1.079	Full match	No results	No results	1272887.20451	1178773.85464	1148626.93337	1140921.25375	1439920.04374	1157794.05559	1192995.3824	1198392.05016	1254861.93827	1129993.64019	1279992.66046	922172.491739	1.05166152135972	0.0726704460458	0.412664343750643	0.472222222222222	0.208695815546466
Com_10919_pos	2-(5-Hydroxypentyl)-1H-benzo[3,4]isothiochromeno[7,8,1-def]isoquinoline-1,3(2H)-dione	C23 H19 N O3 S	389.1089	8.101	Full match	No results	No results	27356.5044128	26879.7638859	21724.794506	25361.5208383	33851.3459416	30751.8432668	34068.2307234	38116.8952996	28254.9012148	35383.109267	32364.0793317	31757.7337732	0.829857284093913	-0.269064846661	0.0322484580338562	0.888888888888889	0.760653113253154
Com_1091_pos	(+)-a(S)-butyr-amido-r-butyrolactone	C8 H13 N O3	171.08915	1.089	Full match	No results	No results	911536.066402	972607.765465	922740.036518	819363.605478	871418.36763	1011516.04386	1193140.1599	1276291.25286	1412752.97521	1480213.35917	1436531.4853	1194729.91907	0.689193995006945	-0.537017963567	2.9677030984579e-05	1	1.46690400312173
Com_10928_pos	N-(tert-Butoxycarbonyl)-L-leucine	C11 H21 N O4	231.1463	9.868	Full match	No results	No results	33139.4633424	43136.8162864	35109.2355356	42822.7809553	39576.9343526	32146.5364391	41244.9975114	38907.3417568	36054.7846066	40513.1657529	36952.3263624	37203.7343023	0.978583413265422	-0.0312332652152	0.64729361455574	0.555555555555556	0.108229611770928
Com_10937_pos	butalbital	C11 H16 N2 O3	224.11558	5.966	Full match	No results	No results	36127.5182956	28212.1531673	30320.2199095	34672.8066777	35037.5473316	37840.1113541	36326.0369493	31609.7669934	34893.9798752	40158.7564393	31295.7978756	32555.2320089	0.97761930464887	-0.0326553211401	0.701208607983952	0.444444444444444	0.105995286157637
Com_10941_pos	(1R,2S,6S,7S,11S,16S,19S,20R)-6-(3-Furyl)-2,20-dihydroxy-7,17,17-trimethyl-4,14-dioxo-5,13,21-trioxahexacyclo[17.2.1.0~1,10~.0~2,7~.0~11,16~.0~11,20~]docos-19-yl ethaneperoxoate	C28 H34 O11	546.21179	11.118	Full match	No results	No results	21232.0919454	25063.3895491	13652.2551248	18071.5826322	12360.1989169	18740.0793333	17357.725444	20852.6446642	20950.5922231	18214.7849273	17401.5736518	18387.0025152	0.964257941005946	-0.0525089728793	0.604639256112916	0.5	0.275593447025183
Com_1094_pos	(2S)-2-Piperazinecarboxamide	C5 H11 N3 O	129.09001	1.081	Full match	No results	No results	1138294.37839	1138416.50124	1167815.4709	1273579.85325	1172296.14989	1219810.11651	1016211.71891	1033198.43351	1052173.16534	1109470.14795	1130577.57756	1185663.83796	1.08930461999292	0.123407454788	0.0184081392865899	0.888888888888889	0.34720559779698
Com_10964_pos	(2-((2,3,5,6-Tetrafluorophenyl)thio) ethyl)diphenylphosphine	C20 H15 F4 P S	394.05635	7.657	Full match	No results	No results	33301.2955604	34371.5504086	32685.7074383	32372.967158	27735.09434	29910.246297	32725.3429154	38160.1256103	32635.3268545	40883.2485899	28612.5591588	36883.4217391	0.906988273688974	-0.140844196394	0.170031134752852	0.722222222222222	0.378370029500695
Com_1096_pos	Licoricone	C22 H22 O6	382.14275	11.583	Full match	Invalid mass	No results	908604.016103	877474.134377	813769.713033	795030.081136	828769.225916	849662.488871	694254.725776	622026.008188	1031752.25705	1006838.15261	1066644.51817	555919.429125	1.0192618420463	0.027524718526	0.681124599770077	0.5	0.209069187276466
Com_10974_pos	plakortether F	C16 H30 O5	302.20806	10.961	Full match	No results	No results	27121.1445657	24368.2649469	33640.2994301	29707.688737	30494.5035437	36381.021994	41435.8188117	32004.7943341	27427.7050928	27566.4142129	28337.7129561	24622.5525479	1.00175266829562	0.00252635257553	0.936854060470378	0.527777777777778	0.100898868656683
Com_10975_pos	[2-(4-Chlorophenyl)-1-piperidinyl](2,4,6-triisopropylphenyl)methanethione	C27 H36 Cl N S	441.22508	8.031	Full match	No results	No results	7094.83736048	9432.55319858	6415.96478438	8001.74887768	4816.66873178	8672.99741686	8269.45133358	9848.29647833	5776.59734847	18178.0792887	9810.98470646	9745.85866204	0.721001107806197	-0.471926618743	0.145081022728345	0.805555555555556	1.14665222135613
Com_10979_pos	alpha-Phocaecholic acid	C24 H40 O6	424.28112	14.132	Full match	No results	No results	30030.9545772	27727.9437496	29025.0434792	29060.0805925	28876.9015908	33498.1786254	31347.7640617	39560.7299518	27723.5397586	32106.1926029	31158.1753636	29459.758662	0.93134760982663	-0.10260836494	0.269785135718393	0.694444444444445	0.264201392437654
Com_1097_pos	6-Methoxyquinoline	C10 H9 N O	159.06812	8.743	Partial match	Full match	No results	1358444.90378	1535514.23191	1312557.6	1410790.04827	1317765.42227	1147829.60879	1240971.29397	1173070.38686	1276224.81103	1268712.4804	1148875.3742	1235703.20694	1.10067930376302	0.138394183465	0.0675378768681462	0.833333333333333	0.371687655299133
Com_10985_pos	imolamine	C14 H20 N4 O	260.16287	8.193	Full match	No results	No results	32325.5243416	42586.1568424	29615.8205299	35309.0954711	32190.6603694	34872.8533827	36474.2000744	32197.2662434	28198.8675342	38202.2004922	38544.5346231	31570.5949867	1.00834575992582	0.0119904211764	0.912581775116257	0.5	0.0387964486751343
Com_10986_pos	5-[(3-Hydroxypropyl)thio]-3-methyl-1-(2-methyl-2-propenyl)-6-(1-naphthalenylmethyl)-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione	C25 H27 N3 O3 S	449.17855	6.535	Full match	No results	No results	34434.9200659	26145.9387224	37601.4102422	31535.3731121	33884.7222221	23792.4976951	35726.4659311	32739.3554681	36310.8934648	25761.1767992	33122.6445547	31393.0206178	0.96073542620732	-0.0577889082705	0.609823372953808	0.527777777777778	0.224031637786399
Com_11007_pos	8-(6-Pentyltetrahydro-2H-thiopyran-2-yl)octanoic acid	C18 H34 O2 S	314.22911	14.843	Full match	No results	No results	39815.4687284	22646.7234859	24861.7868801	31850.8373381	24054.585486	30069.9552581	38944.2430435	36846.2068199	34618.5609356	26590.2440971	25672.4173576	31587.1491803	0.892105469894859	-0.164713810864	0.303293958280308	0.694444444444444	0.491293878333131
Com_1101_pos	3-(4,4-Dimethylpentyl)-1,1,1,3,5,5,5-heptamethyltrisiloxane	C14 H36 O2 Si3	320.20151	15.685	Full match	No results	No results	443722.536265	489825.676108	459680.450756	474842.763665	341692.766421	543420.831098	548361.012788	613422.02678	633013.547239	533760.916773	740547.946635	680491.794783	0.734261533818272	-0.445634072231	0.00364864883178287	0.972222222222222	1.23373641244506
Com_11020_pos	Tentoxin	C22 H30 N4 O4	414.2252	11.409	Full match	No results	No results	40096.3533128	38057.1704465	35908.457984	35258.0037206	26662.3420791	36766.2032244	34393.3354465	40226.2381356	37525.5372024	38793.1913866	33137.8408416	29194.589782	0.997551459497245	-0.00353682904453	0.951499623523298	0.5	0.1063692427412
Com_11022_pos	Dehydrogriseofulvin	C17 H15 Cl O6	350.05669	7.215	Full match	No results	No results	30332.5789653	40650.6375222	41287.4915132	36422.7739949	29541.0731929	32329.058562	21684.8863269	24126.5271604	39460.8631543	30457.0832499	31553.3471933	31298.8499784	1.17908935958029	0.237673059911	0.133320334239288	0.722222222222222	0.690637031914527
Com_11026_pos	(Z)-N-(6-Amino-2-{(Z)-[(2,3-dihydroxyphenyl)(hydroxy)methylene]amino}-1-hydroxyhexylidene)serine	C16 H23 N3 O7	369.15424	7.84	Full match	No results	No results	40282.3935102	32343.0324752	31273.6664036	32236.2143938	34793.5116249	38092.7526684	23444.4710698	33301.0293895	35537.7516617	30586.1359129	28986.9265761	31968.9894595	1.13706636925825	0.185316465141	0.100585724322538	0.777777777777778	0.523688627640708
Com_11031_pos	6-Nitroveratraldehyde	C9 H9 N O5	211.04767	2.231	Full match	No results	No results	33380.9255909	32450.3346325	24595.777889	31939.260486	35124.6618184	36943.6473268	32655.8151723	26281.1098084	30828.0895667	35126.9310386	25673.8782927	23661.4258667	1.11598276404942	0.158314745436	0.221612085758691	0.694444444444445	0.446978912618252
Com_11040_pos	Methyl O-sulfo-L-tyrosinate	C10 H13 N O6 S	275.04603	8.739	Full match	No results	No results	31525.6971753	28820.8196238	29867.8884359	29809.4172948	27294.5349677	36868.6025982	29186.4827076	34690.569559	31657.1760959	40132.0326969	36578.3751724	33503.2581332	0.895207023450502	-0.159706739697	0.106189654624159	0.777777777777778	0.437036461136932
Com_11061_pos	(11E)-11-(11H-Benzo[a]fluoren-11-ylideneethenylidene)-11H-benzo[b]fluorene	C36 H20	452.15702	8.708	Full match	No results	No results	28518.3364216	35971.7620181	25884.9832462	41492.5592893	27745.8037184	33776.6763648	33060.4691202	31073.6293096	29914.7992091	36133.268051	38925.7161993	35707.4813056	0.944216869485843	-0.0828098363617	0.449178721341266	0.638888888888889	0.283641933712004
Com_11080_pos	N~4~-(1-Naphthylmethyl)-4,6-quinazolinediamine	C19 H16 N4	300.13899	5.71	Full match	No results	No results	26066.805051	26204.1446638	32805.1941089	41345.5049226	30454.5572016	26670.3856984	29385.3272162	32799.8827619	31670.173148	32803.2279865	22885.768359	34070.0539366	0.999630520538932	-0.000533144685265	0.949802516447238	0.555555555555556	0.0614535721393991
Com_11084_pos	bromosalinosporamide	C15 H20 Br N O4	357.05868	14.14	Full match	No results	No results	22226.4760271	21515.8989817	20622.32647	18124.9503706	17327.7659476	17456.2976447	15519.8253132	15837.1659638	15317.4941256	14501.7192991	13719.7873174	13656.1830775	1.3243459611666	0.40528004908	0.000719155337662138	1	1.10238703314648
Com_1109_pos	Isorhamnetin	C16 H12 O7	316.05707	9.859	Full match	Full match	Full match	1397993.7586	1464041.71401	1302731.36756	1380449.70804	1367987.96492	1359102.60228	1194540.40161	1378869.45938	1315165.41532	1303015.71538	1321870.1887	1291334.78722	1.05990049576442	0.0839288298776	0.0407366450422473	0.833333333333333	0.231311970527288
Com_11110_pos	N,N'-1,4-Butanediyldibenzamide	C18 H20 N2 O2	296.15141	10.18	Full match	No results	No results	29992.6700863	33889.5815179	29414.4346063	33506.9675451	24232.1835894	27417.1510325	35352.947262	37188.504512	25062.2326928	27388.2412877	29650.2058756	30115.2414553	0.965877493262551	-0.050087877949	0.69897924790732	0.583333333333333	0.141327881765206
Com_11112_pos	(2E,4E,6E,8E)-9-[(1R,2R,4aS,8aR)-1,6-Dimethyl-2-propyl-1,2,4a,5,8,8a-hexahydro-1-naphthalenyl]-8-methyl-2,4,6,8-nonatetraenoic acid	C25 H34 O2	366.25463	13.604	Full match	No results	No results	24272.2211055	22642.6603578	40526.445889	27111.2329061	21575.1269309	20610.072359	21926.8388207	20071.1804006	21687.6228676	21480.0393025	22583.5131337	18419.9068655	1.24228323591736	0.312994140118	0.121772847626184	0.805555555555556	0.760309129680979
Com_11118_pos	Torcetrapib	C26 H25 F9 N2 O4	600.16515	7.878	Full match	No results	No results	34494.0096121	26093.4359668	33533.9560428	34503.3605113	35076.9408693	29239.002274	31803.5713068	38411.5420325	24995.026281	39500.4311174	35970.7125327	28543.3246436	0.968458200502959	-0.046238312686	0.786579489707424	0.416666666666667	0.100112095879747
Com_11128_pos	robustine	C12 H9 N O3	215.05768	9.111	Full match	No results	No results	31633.6378396	32698.886691	35737.8239012	34118.908846	30971.4806552	30508.2891722	34957.5022261	33101.5730455	38907.3523255	32575.9102806	30983.4848218	35868.6398804	0.948034286673035	-0.0769888582125	0.236286662571463	0.722222222222222	0.209026167526892
Com_11130_pos	4-Nitro-o-anisidine	C7 H8 N2 O3	168.0531	2.098	Full match	No results	No results	31294.3955337	27333.1120041	32639.4908324	34817.0057943	34539.7857727	29851.8288953	24706.5327103	29171.5204451	31139.3751302	33985.6674827	30692.2800042	30056.6704298	1.05965758308048	0.0835981487517	0.328071819545808	0.694444444444444	0.235852592613802
Com_11133_pos	(3S)-5-Hydroxy-8-(hydroxymethyl)-2,2-dimethyl-6-oxo-3,4-dihydro-2H,6H-pyrano[3,2-g]chromen-3-yl D-glucopyranoside	C21 H26 O11	454.1462	9.134	Full match	No results	No results	28512.0519156	26164.5970472	28885.1814823	28294.037896	26357.2902769	38481.225834	28221.2424583	28607.8921222	32979.1546503	26968.308425	34977.9568303	28742.2954869	0.97893334137649	-0.0307174693175	0.725464222834798	0.611111111111111	0.144929210306915
Com_11138_pos	Diflucortolone	C22 H28 F2 O4	394.19529	9.522	Full match	No results	No results	16499.8260714	23857.8057329	26264.4838365	18974.9812135	17862.7767218	24197.8876669	35152.7382758	35627.1288691	34388.1561885	27630.0268283	29038.594547	31162.5711622	0.661441864760695	-0.596313733708	0.00150350205575284	1	1.6749134588165
Com_1113_pos	Fructoselysine	C12 H24 N2 O7	308.15725	0.977	Full match	No results	No results	1121905.51231	1220629.3525	1295495.31547	1229654.88505	1403704.00906	1342585.92593	1231364.72473	1139383.09168	1105237.66202	1161271.39706	1336040.83789	1222286.55727	1.05814548394306	0.0815379965765	0.219839115068107	0.694444444444444	0.23993972233467
Com_11143_pos	Alovudine	C10 H13 F N2 O4	244.08623	7.378	Full match	No results	No results	36837.0236792	26537.6442875	29869.6571611	27481.7220435	27881.6858139	29384.2662694	31834.5304803	34396.7395485	40279.9125739	34824.2134698	30093.7928502	33238.9943914	0.869661304324177	-0.201474452214	0.048471221607786	0.861111111111111	0.572109472232966
Com_1114_pos	1-Palmitoylglycerol	C19 H38 O4	330.27569	15.017	Full match	No results	No results	622728.371838	862573.562848	1191546.91708	659084.944724	631608.73131	659828.989036	801720.673501	794342.686421	857283.140586	775763.952095	762388.496766	828435.905463	0.960048560033347	-0.0588207145249	0.538832726517447	0.666666666666667	0.293366722883363
Com_11156_pos	Pranazepide	C26 H19 F N4 O2	438.14908	7.452	Full match	No results	No results	35818.4351857	28347.3853645	30412.6704878	29822.7465413	36949.6590527	30256.4884408	29778.4944342	31067.4955043	26593.1059048	30177.4322635	28115.7202465	28884.7849937	1.09730065503997	0.133958871326	0.112852626946862	0.777777777777778	0.353326440094895
Com_11159_pos	Dehydrojuvabione	C16 H24 O3	264.17168	10.623	Full match	No results	No results	36879.9806154	30412.6724055	37249.1572755	30397.7213838	32681.3412288	35732.2185196	33143.2529601	35000.9795657	32158.4296867	28977.4758366	34260.7071932	28365.5877987	1.0596470801224	0.0835838491884	0.297346711680629	0.694444444444444	0.229502262856815
Com_1115_pos	Tamsulosin	C20 H28 N2 O5 S	408.17461	8.031	No results	Invalid mass	No results	1131201.69741	437939.192884	1174791.01618	1270868.16276	1010779.84916	1089743.02813	1280179.85728	1068926.11142	1188497.47935	1232348.39764	1241019.74799	1089555.76441	0.861249121103166	-0.215497489327	0.273324651284364	0.694444444444444	0.796406466415135
Com_1116_pos	n-Propyl GalIate	C10 H12 O5	212.06815	7.671	Full match	No results	No results	1492272.55096	1335938.49544	1270480.72755	1266013.65315	1157660.25202	1240619.80681	1180622.30583	1177143.62789	1138458.16757	1127380.05243	1060219.40362	1167642.16402	1.13304011165498	0.180198936058	0.0150129626038676	0.916666666666667	0.489663179239377
Com_11170_pos	Amorolfine	C21 H35 N O	317.2722	11.515	Full match	No results	No results	34279.0857818	39633.204563	24118.7765169	22557.0438192	26113.8007334	19857.6243384	32180.855552	39071.0051722	31012.4857532	27826.301174	17885.3129687	21798.4079578	0.98106408610364	-0.0275807141166	0.919059734245678	0.5	0.331752926212968
Com_1117_pos	D-(-)-Salicin	C13 H18 O7	308.08838	6.673	No match	Invalid mass	No results	1104304.26254	1077027.49415	1224397.62042	1030997.68056	1038532.98585	1073855.39743	1158355.30408	1048181.71314	1156703.19039	1020274.53695	1062131.03449	1139104.31808	0.994588305455126	-0.00782862710993	0.868819937939934	0.527777777777778	0.0417711903825095
Com_11186_pos	2,2-Dimethyl-4-oxo-3,8,11-trioxa-5-azatridecan-13-oic acid	C11 H21 N O6	263.13616	1.593	Full match	No results	No results	30799.7050747	28524.8737455	31330.5532667	33794.1529394	30907.2623369	34399.395593	31053.8758534	30988.5733379	25524.5968225	38702.0246848	35119.4513988	27686.5791933	1.00360090599372	0.0051856782432	0.872989702767422	0.5	0.0786422851211421
Com_1120_pos	Adenosine 5'-monophosphate	C10 H14 N5 O7 P	347.06193	1.239	Full match	Full match	No results	1258159.08512	388812.8281	1177731.28521	1340861.42122	1335925.73875	1393340.89528	1192197.87551	1280331.11927	1247522.49614	746401.101387	845638.561959	1327791.45051	1.03839655971035	0.0543575086952	0.940729484007078	0.666666666666667	0.212050150284866
Com_11214_pos	3,3'-Dimethyl-1,1'-binaphthalene-2,2'-diol	C22 H18 O2	314.13023	7.906	Full match	No results	No results	21404.7271918	34509.2914035	26896.4811432	18173.3658239	31053.9341466	22053.9090066	39323.1186909	31268.8231494	36209.6646856	27134.7427491	34235.5430385	21417.5648845	0.812765176887829	-0.299089504056	0.14525477864049	0.777777777777778	0.849506168832708
Com_1121_pos	Allyl 1-acetyl-3-methyl-2-oxo-3-piperidinecarboxylate	C12 H17 N O4	239.11484	10.174	Full match	No results	No results	701341.749078	657252.1628	857638.85163	759678.274438	916572.962857	975975.297195	1007547.40991	1016948.84769	994473.861354	1003119.89037	1037386.20837	1015741.11913	0.801363807758544	-0.31947074053	0.0147377403703971	1	0.921923248182887
Com_11222_pos	L-Hexanoylcarnitine	C13 H25 N O4	259.17757	11.527	Full match	No results	No results	35260.4539132	28617.6336477	25747.9316186	31284.3165617	30297.7931387	32568.584791	27665.8248838	37549.5805303	30942.2139356	34846.7640377	32549.8258285	37946.0611928	0.91204202008339	-0.132827800355	0.201938982362058	0.694444444444444	0.359314074023913
Com_11231_pos	4-Nitrophenol	C6 H5 N O3	139.02667	13.837	Full match	No results	No results	31670.4947274	28450.1986355	30609.0287637	24075.2845934	22337.6855089	19851.2189798	18176.1701774	21118.743536	21433.3282105	18602.7450699	18828.486327	22771.6175366	1.29820966713866	0.37652340438	0.0207947271876471	0.888888888888889	1.0065528409763
Com_11234_pos	Sterculic acid	C19 H34 O2	294.25502	14.483	Full match	No results	No results	35913.6113635	38266.5306194	30671.7418714	33026.9263188	34880.891158	37663.1571025	24906.9718126	25809.8820003	26019.56638	25557.5946796	29014.6162383	35292.6281482	1.26303282081725	0.336892129082	0.00522861298041216	0.916666666666667	0.944984328535443
Com_11236_pos	Tetraphenylphosphonium	C24 H20 P	339.13028	6.496	Full match	No results	No results	35273.6064593	36071.2443633	30547.120666	39063.7799352	31577.3253775	33957.930544	36638.5292831	28232.9269243	31752.8565225	25298.2784095	31883.3687224	31548.1191689	1.11403540955308	0.155795089388	0.112095682018727	0.722222222222222	0.440000334763819
Com_11245_pos	4-[5'-(4-{[4-(Hexyloxy)benzoyl]oxy}phenyl)-2,2'-bithiophen-5-yl]phenyl 3,4,5-tris(hexyloxy)benzoate	C58 H70 O8 S2	958.45108	7.793	Full match	No results	No results	30616.7541312	31005.5104324	26590.1328623	35439.6204108	30267.4628068	37535.3370103	34461.7028627	35025.1525054	33008.1528416	35146.392973	31310.4724637	34159.7623679	0.942608810655834	-0.0852689284608	0.269567472145593	0.666666666666667	0.271307629409135
Com_1128_pos	Pitavastatin	C25 H24 F N O4	421.16886	1.079	Full match	No results	No results	1143453.04182	1087737.82386	1183880.14007	1342269.21179	1367820.61301	1209561.56048	1219346.62734	895402.233887	1219740.17113	893987.486827	1284924.94688	1230078.30747	1.0876761905354	0.121249119235	0.274023621913261	0.444444444444444	0.377996344850998
Com_11309_pos	Methyl N-{4-[(2-amino-3-sulfanylpropyl)amino]-2-(1-naphthyl)benzoyl}leucinate	C27 H33 N3 O3 S	479.2257	7.798	Full match	No results	No results	32935.3157027	33353.5119445	28603.7643521	26143.2176929	32559.5730623	23660.4469529	38590.5919831	32632.4713518	24761.1069091	37807.9774042	26989.1476892	33127.2848309	0.914120610617403	-0.129543565425	0.383638503999419	0.666666666666667	0.366793611217906
Com_11320_pos	nobilamide C	C38 H54 N6 O9	738.39806	13.375	Full match	No results	No results	34837.0314233	9646.6768054	29071.8462765	14502.948177	11659.8398216	11128.8592356	5458.4542084	23165.7545095	13898.5639116	5416.39570851	20476.9321343	6195.22076453	1.4856619598993	0.571105889594	0.229720349394161	0.694444444444444	1.84825962719772
Com_11341_pos	7,26-Bis(2-methyl-2-propanyl)-3,11,22,30-tetraazanonacyclo[30.6.6.6~13,20~.1~5,9~.1~24,28~.0~14,19~.0~33,38~.0~39,44~.0~46,51~]dopentaconta-1(38),5(52),6,8,13,15,17,19,24(45),25,27,32,34,36,39,41,43,46,48,50-icosaene-4,10,23,29-tetrone	C56 H52 N4 O4	844.39512	9.692	Full match	No results	No results	18898.0614277	30127.1421389	37705.5509231	23900.9350291	27787.0203128	32503.0720411	31309.8320422	32157.1357048	38808.7057695	29267.0176937	35459.0764587	34633.8940491	0.847676350583979	-0.238414557144	0.131195847677541	0.75	0.738142000765014
Com_11359_pos	2-(2,2-Dimethyl-5-oxotetrahydro-3-furanyl)ethyl D-glucopyranoside	C14 H24 O8	320.1472	6.304	Full match	No results	No results	33406.4124691	29694.20774	29142.7818409	25964.8538728	29358.4037812	32569.5657984	30336.3073251	30828.3119522	35089.8400764	36202.3683886	29845.1340277	32560.1922225	0.924428996660548	-0.113365581207	0.139296556588277	0.777777777777778	0.31643549092443
Com_11376_pos	1-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-3-iodo-1,2-dihydropyridine	C11 H17 B I N O2	333.03852	0.896	Full match	No results	No results	28904.0475733	27010.870035	18754.8314245	27298.8146885	22820.564378	23501.2346288	30730.6009744	25926.0405802	29291.4709488	18609.4814826	22207.5832351	28688.9787518	0.953917004019829	-0.0680643455306	0.686346184200318	0.583333333333333	0.178400995262809
Com_11386_pos	2-Methyl-1-oxo-N-[4-(trifluoromethoxy)phenyl]-1,2-dihydro-4-isoquinolinecarboxamide	C18 H13 F3 N2 O3	362.08766	7.666	Full match	No results	No results	34874.5613028	35681.7904775	29494.0189977	29625.6583933	29055.6783386	27945.0439306	28635.1024312	38439.4343796	33586.8152189	27677.920484	30041.7827565	29600.5776874	0.993058462698883	-0.0100494412193	0.940162904010903	0.5	0.124732813323071
Com_11396_pos	(1R)-1-{(3S,6S,9S,12R,15R,19E,21E,24S,25R,26S)-9-(1-Amino-1-oxo-2-propanyl)-15,24-dihydroxy-3-isopropyl-4,25-dimethyl-2,5,8,11,14,18-hexaoxo-26-[(2R)-2-pentanyl]-6-[(phosphonooxy)methyl]-1-oxa-4,7,10,13,17-pentaazacyclohexacosa-19,21-dien-12-yl}ethyl carbamate	C37 H62 N7 O16 P	891.4002	8.565	Full match	No results	No results	18186.8692483	38976.6466818	25080.6785828	27898.9048602	35022.6497414	30527.9330889	26848.5692946	23158.6652109	21852.8109604	33572.6806306	23955.7950687	31723.8322496	1.09050410151392	0.124995196134	0.603395827765457	0.638888888888889	0.351624812702143
Com_1139_pos	N~2~-Acetyl-N~5~-(diaminomethylene)-3-hydroxy-L-ornithine	C8 H16 N4 O4	232.11666	0.993	Full match	No results	No results	163505.480733	118692.523995	133292.175771	1320980.11053	1347277.3034	1323083.31456	1175745.568	1210497.40799	136327.573589	1377488.67845	1092085.68651	1236096.69885	0.707556190420669	-0.499083371081	0.306184554331006	0.555555555555556	2.99998620633236
Com_113_pos	Methyl 2-[(4-methylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate	C19 H21 N O3 S	343.12541	1.301	Full match	No results	No results	32308096.8622	28860384.1257	17606744.4562	23778379.3156	25896901.4467	30342058.2931	31295995.8344	29786292.4431	29007747.3733	30302175.1686	26167554.5615	29926272.6606	0.89974576041058	-0.15241069568	0.236978085897726	0.666666666666667	0.487419981591073
Com_11407_pos	Azomycin	C3 H3 N3 O2	113.02235	1.922	Full match	No results	No results	26782.9191977	24892.6579032	25481.7001377	25824.7119872	24308.0691771	31245.5268235	17314.1941235	21390.3893513	29953.1585148	23529.2062518	26839.7470583	19648.2536811	1.14321718804706	0.193099512347	0.147211829386086	0.722222222222222	0.586208563640163
Com_11416_pos	Tetramethylscutellarein	C19 H18 O6	342.10916	8.863	Full match	No results	No results	32396.7169631	29174.2426022	28555.4818751	31427.9173151	27768.0168306	24717.5864077	31490.1824822	30046.5009422	31873.6659325	34416.5046077	30770.2162594	31168.0357977	0.917133637697851	-0.124796127265	0.0785671922525346	0.777777777777778	0.367349091642818
Com_11421_pos	(1S,3R,4S,9R,13S,14R)-3-[(2S,5S)-5-(2-Bromo-5-hydroxyphenyl)-5-methoxy-2-pentanyl]-13-hydroxy-9-[(1R)-1-hydroxyethyl]-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.1~1,5~]octadecane-7,11-dione	C32 H47 Br O10	670.23374	8.204	Full match	No results	No results	22721.2258916	21635.1261349	15340.3683798	16015.0406243	23726.455698	22209.5490522	26999.7514858	29617.4442339	38122.8509491	24023.7606332	29579.8037467	21781.8744173	0.715047280820907	-0.483889455023	0.0133363107023178	0.916666666666667	1.32265414096658
Com_11422_pos	tiopinac	C16 H12 O3 S	284.05199	1.239	Full match	No results	No results	23191.9606384	19554.3735341	18600.513562	21891.3039421	23897.5013155	15181.6702862	27281.9753437	23323.9892402	26142.7700611	27113.2109779	24775.3333827	21870.5297467	0.812697522422941	-0.299209598797	0.0258310337523743	0.888888888888889	0.86474017924845
Com_11427_pos	(4-{2-[Cyano(2-pyridinyl-kappaN)methylene]hydrazino-kappaN~1~}benzonitrilato)(difluoro)boron	C14 H8 B F2 N5	295.08337	5.996	Full match	No results	No results	32465.6892884	23451.2475496	19235.801939	22142.425543	26952.5869522	26115.0812619	21896.4905711	18353.6214472	22171.2949148	22035.7170222	26241.9820422	21003.8317063	1.14168169029203	0.191160472199	0.189782113776305	0.75	0.492217475354485
Com_11439_pos	(2R,3R,4S,5R)-2-(Hydroxymethyl)-6-[(3-hydroxypropyl)amino]-2,3,4,5-tetrahydro-3,4,5-pyridinetriol	C9 H18 N2 O5	234.12232	10.149	Full match	No results	No results	17908.6481718	11370.273506	19262.4714581	17384.1993532	20402.0435171	25586.2135386	21350.3122183	17867.4703929	18738.4007299	33541.2428502	19393.2141117	24263.8781439	0.828043714933357	-0.272221160915	0.214294767543526	0.694444444444444	0.779817969503175
Com_11447_pos	tribromo4,5-dihydroxybenzyl ethyl ether	C9 H9 Br3 O3	401.80818	0.933	Full match	No results	No results	23516.11407	24809.0178222	37712.4773795	22625.8125693	24564.2439062	27267.3620664	18289.7191213	29150.2911121	24132.6141849	23241.6179119	31718.404096	32390.019044	1.00989388353604	0.0142037070965	0.910203279303912	0.5	0.0579034642615596
Com_11460_pos	Norcapillene	C11 H8	140.06217	11.626	Full match	No results	No results	6316.39006139	7200.15188065	5301.96982656	5776.10246365	5324.31963973	4665.20892898	4503.90401639	7671.60872572	7332.22642854	6187.39788567	3902.98237631	4911.89865359	1.00214791874507	0.00309546850315	0.859248486816487	0.527777777777778	0.204145612937612
Com_11468_pos	surugapyrrole A	C9 H12 N2 O4	212.07929	5.416	Full match	No results	No results	24568.258465	27911.6781323	29026.6995652	24855.4367654	22305.6844832	25320.358246	26442.6188259	28600.8227035	27047.5646002	25110.4748964	25460.2724264	28045.2559774	0.958191657000282	-0.0616138429457	0.334913533427642	0.694444444444444	0.184351543321844
Com_1146_pos	DL-Glutamic acid	C5 H9 N O4	147.05274	0.901	Full match	No results	No results	455621.589599	776432.742587	773775.496597	777568.825757	1328783.55183	304019.583993	1374121.42313	760444.414618	675606.414151	782083.936742	797687.457512	673622.813351	0.872152429652437	-0.197347792127	0.40707337488979	0.388888888888889	0.822830338407453
Com_11478_pos	5-(Benzyloxy)tryptophan	C18 H18 N2 O3	310.13048	9.09	Full match	No results	No results	26048.4129329	26123.8363931	27360.5558281	24553.0001401	23579.5744054	32673.4458717	25513.5297209	28623.4665416	27479.0910373	16520.7156143	36801.019338	24328.9414398	1.00673123415425	0.00967858016057	0.814088513960804	0.527777777777778	0.129079887072007
Com_1147_pos	6-Methyl-1-[(4-methylphenyl)sulfonyl]-4-azepanecarbaldehyde	C15 H21 N O3 S	295.12559	1.066	Full match	No results	No results	1133967.22022	1161962.9045	1080391.6717	1190997.83107	1241677.68179	1241763.11156	1081673.31092	1100074.14109	1164690.94008	1264524.73375	1001274.33391	1156089.40894	1.04172871045229	0.058979616346	0.308676641913567	0.638888888888889	0.175390247112246
Com_11487_pos	Taiwanin C	C20 H12 O6	348.06236	7.469	Full match	No results	No results	27857.9440742	25229.8526476	27541.3202366	25131.1306197	27075.5495076	28935.5329795	26043.4078046	24339.115306	20780.2478743	23419.2683177	22271.7755233	22534.0060031	1.16058439756842	0.21485143912	0.00398358509309243	0.944444444444444	0.594213559461077
Com_11488_pos	(3E,5S,6R,9E,11R,14R)-5,11-Dihydroxy-6,14-dimethyl-1,7-dioxacyclotetradeca-3,9-diene-2,8-dione	C14 H20 O6	284.12636	5.636	Full match	No results	No results	30263.3958163	36925.8712674	28986.2143809	37911.0122226	30879.8767082	27726.4267138	31527.4187053	30501.7161865	29328.2386367	32077.5318072	30436.149898	28712.2289251	1.0553693236321	0.0777479545078	0.425162623520534	0.527777777777778	0.188326643998154
Com_11489_pos	Ninhydrin	C9 H6 O4	178.02635	1.16	Full match	No results	No results	17550.7539192	18941.44799	20134.2900313	18215.6165241	18964.0936014	18793.4643862	22476.1613162	19550.248159	21280.8807283	25846.3374466	21540.9266597	22841.1297223	0.843217805550258	-0.246022763363	0.00490633228488995	0.972222222222222	0.663449063633583
Com_11501_pos	4-(Hydroxymethyl)-1,2,5-pentanetriol	C6 H14 O4	150.08898	9.972	Full match	Invalid mass	No results	18767.9858942	16853.3879792	15847.5611376	12697.6444622	12143.9977411	17504.1529933	11507.6177176	15277.9246045	14393.2554269	17053.966849	14054.7601218	11826.5414114	1.11532748947446	0.157467385544	0.293328456404068	0.722222222222222	0.430287297203722
Com_11524_pos	(2E)-1-{2,4-Dihydroxy-3-[(1S,2E,5S)-5-hydroxy-1,7-diphenyl-2-hepten-1-yl]-6-methoxyphenyl}-3-phenyl-2-propen-1-one	C35 H34 O5	534.24089	11.173	Full match	No results	No results	27724.4548043	28147.3874603	19736.496407	31195.3945223	31153.6296003	26402.9886789	26737.8624415	37377.9495288	36556.2704699	33300.4508237	19202.2100725	27859.3418922	0.907897268437348	-0.139399033826	0.517629608118911	0.638888888888889	0.328789482528417
Com_11529_pos	4-[4-(1H-Benzimidazol-2-ylmethyl)-1-piperazinyl]-6-ethylthieno[2,3-d]pyrimidine	C20 H22 N6 S	378.16402	5.548	Full match	No results	No results	29433.1774003	33856.3046633	32383.2459021	33755.1838303	28468.4336973	28400.8978559	27697.1144865	31538.7273647	26249.0418611	25314.3742725	22211.7911437	24655.2845297	1.1815917769298	0.24073169108	0.0181208784325919	0.916666666666667	0.67202687296918
Com_1152_pos	Ricinoleic Acid	C18 H34 O3	298.24953	14.43	Full match	No results	No results	376569.125402	340504.043301	331630.687211	336679.40496	360407.524223	378907.943673	400517.69459	436026.947542	425588.960691	352416.657196	363789.960074	392580.855425	0.896149075019629	-0.158189349321	0.0294918635926857	0.861111111111111	0.42800728398067
Com_11532_pos	8-(5-Methylhexyl)[1,3,4]oxadiazolo[3,4-a][1,2,4]triazin-1-one	C12 H19 N3 O2	237.1484	11.148	Full match	No results	No results	23271.5595274	18638.7683132	15703.2477372	17476.9538571	16383.5762469	11036.0091634	14825.3932837	17504.2244472	17386.1601362	14999.3989169	14002.3198391	16562.5765963	1.07588199065666	0.105519842921	0.639008586786389	0.638888888888889	0.33909496998335
Com_11543_pos	(3S)-3-{(Z)-[(3S)-3-{(Z)-[(3R)-3-Amino-1-hydroxy-4-methylpentylidene]amino}-1-hydroxybutylidene]amino}-5-methylhexanoic acid	C17 H33 N3 O4	343.2455	8.84	Full match	No results	No results	4048.72932929	4438.27552668	4133.16965834	4141.26741151	4007.73548358	4000.89039274	4195.83225278	4396.04938084	4488.48737075	4180.35550928	4121.5420225	3914.33946547	0.979185421180759	-0.0303460165819	0.434362317339293	0.666666666666667	0.0872061171475563
Com_11561_pos	N-{[(2-Methyl-2-propanyl)oxy]carbonyl}phenylalanyl-N-methoxy-N-methylphenylalaninamide	C25 H33 N3 O5	455.24081	7.575	Full match	No results	No results	30044.6309235	30115.3287476	26797.0217498	25628.4608965	31347.650438	30321.6781318	31735.1469199	31409.2845324	36211.5220224	24214.2680154	31055.6488501	34620.7165863	0.920781577714146	-0.119069125455	0.273244046929801	0.805555555555556	0.306193517762453
Com_11592_pos	(11S,12R,12aS,13aR)-2-Hydroxy-3-methoxy-8-oxo-12-vinyl-5,11,12,12a,13,13a-hexahydro-6H,8H-pyrano[4',3':4,5]pyrido[2,1-a]isoquinolin-11-yl beta-D-glucopyranoside	C25 H31 N O10	505.19369	8.058	Full match	No results	No results	30684.382336	32751.6168452	21252.1044875	30744.207784	26516.0080912	27330.5275933	23311.7192842	22789.9083471	28405.3309437	22083.2492823	31279.3796223	20648.3594652	1.13978714774529	0.188764430036	0.178573180336045	0.694444444444445	0.522873818043557
Com_11595_pos	CHAPS	C32 H58 N2 O7 S	614.39702	15.208	Full match	No results	No results	18261.1141835	17507.0342483	7979.97013739	9789.25066901	19215.2083705	15477.6356998	14055.2856145	20966.7325678	20882.868475	16234.2555039	19871.1967153	23920.8257786	0.76105690450871	-0.393923766279	0.107896644545267	0.805555555555556	1.22459694348287
Com_11601_pos	Tetragastrin	C29 H36 N6 O6 S	596.24295	8.951	Full match	No results	No results	28497.8635558	23114.5302285	24013.3743444	26647.2621593	21717.5036674	20332.3977027	21658.7095707	22798.2464752	30217.5293231	29875.7708179	30148.6571679	27174.7727527	0.891577470857465	-0.165567933082	0.190300751968229	0.722222222222222	0.458344876892997
Com_1161_pos	Cytidine	C9 H13 N3 O5	243.08529	1.083	Full match	Invalid mass	No results	800596.518497	1060973.34385	898217.68413	986116.601424	869240.998692	1032276.66627	969878.762872	1123195.37671	1169421.08271	969411.312317	1175167.7835	1207384.89677	0.853799476177783	-0.228030817422	0.0248407355462355	0.833333333333333	0.631979145736356
Com_11620_pos	(2S,3S)-3-{[(2S,3R,4S,5R)-5-(Aminomethyl)-3,4-dihydroxytetrahydro-2-furanyl]oxy}-2-[(3-aminopropyl)(methyl)amino]-3-[(2S,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)-3,4-dihydroxytetrahydro-2-furanyl]propanoic acid	C20 H33 N5 O11	519.21841	7.693	Full match	No results	No results	21755.3654803	25514.4059181	20028.8242223	24250.6808751	26999.8609307	20284.6110223	24758.3983787	26619.3319326	13684.8174127	26520.9210407	26623.8106276	34926.4164416	0.906617891593169	-0.141433462609	0.634261918111003	0.694444444444445	0.27372232124536
Com_11641_pos	Methyl (4-chlorophenyl)(diazo)acetate	C9 H7 Cl N2 O2	210.02013	9.467	Full match	Invalid mass	No results	23640.0527744	32418.4269956	24736.3899493	23584.6119181	29585.0157628	19252.9208376	25837.6108747	26397.0758821	33695.8841899	26259.6888733	28911.7615783	30228.0066282	0.894282339194513	-0.161197709733	0.198732889002701	0.75	0.490595546793224
Com_11664_pos	10-Undecenoic acid	C11 H20 O2	184.14582	15.198	Full match	No results	No results	5290.02579587	5570.1420157	4143.30198651	6412.21499966	5212.16329867	4039.94190785	4613.01926694	3931.34687343	4476.58323187	4575.77222567	4468.58815946	3944.54271583	1.17908358134132	0.23766598983	0.0936333032782724	0.777777777777778	0.609002871207716
Com_11665_pos	4,4'-[(Z)-1,2-Diazenediyldimethylylidene]bis(2,6-dimethoxy-2,5-cyclohexadien-1-one)	C18 H18 N2 O6	358.11522	9.531	Full match	No results	No results	20531.1763423	21545.4899847	26092.2619293	21583.4735466	26623.8940784	23979.5719072	29376.1781324	28313.0507914	36211.6436524	28858.450765	28472.6010682	26450.2238295	0.789926670628647	-0.340209361636	0.00360654938773502	0.972222222222222	0.932421708399105
Com_1167_pos	Benzoic acid	C7 H6 O2	122.03657	0.593	Full match	No results	No results	1115143.80334	888916.62707	882870.164544	963477.062895	845481.863114	603289.685641	893352.638745	1038100.6066	874764.509717	856219.481662	535176.954865	738125.225912	1.07363431461036	0.102502687611	0.562164660445994	0.611111111111111	0.382691072395322
Com_11680_pos	Camptothecin	C20 H16 N2 O4	348.11212	0.932	Full match	No results	No results	26444.0156939	35138.0684314	31908.4823357	31220.1731975	25447.4628865	24378.7499295	17467.2553748	30158.950398	26328.432323	27299.5242187	22419.0919345	34178.1808386	1.1057039321666	0.144965135323	0.343876082195205	0.638888888888889	0.451608124343941
Com_11689_pos	(2S,3S)-4-[(1R,7aS)-Hexahydro-1H-pyrrolizin-1-ylmethoxy]-3-hydroxy-3-methyl-4-oxo-2-butanyl (2E)-2-methyl-2-butenoate	C18 H29 N O5	339.20331	10.979	Full match	No results	No results	10203.866327	6826.22080601	5866.48764353	10945.2139262	7451.05850842	7908.13219238	32514.5601721	36058.4277723	27932.8956632	33299.9023868	26286.9943587	32702.9532797	0.260604296807013	-1.94006722383	3.2015861641042e-06	1	5.39203044066408
Com_1168_pos	Bis(2-ethylhexyl) phthalate	C24 H38 O4	390.27562	15.879	Full match	Full match	No results	780345.878019	768623.170213	781232.264335	768570.025921	601965.490057	634278.888849	1221968.47775	723237.907954	710545.932202	582102.916575	880615.417595	1191081.35738	0.816456022970223	-0.292552915348	0.23749866243333	0.611111111111111	0.681206381407781
Com_11693_pos	(2Z,4E,6S,7S,8R,9R,10R)-10-(1,4-Dimethyl-2,8-dioxabicyclo[3.2.1]oct-3-yl)-7,9-dihydroxy-2-(hydroxymethyl)-6,8-dimethyl-2,4-undecadienamide	C22 H37 N O6	411.26077	11.834	Full match	No results	No results	20367.8996549	26781.8285426	24332.403642	28932.819987	29732.5666869	29604.1883785	33489.6045083	36041.4174524	23355.6777596	31999.6001368	25910.6403063	33186.2710547	0.868295024498322	-0.203742777951	0.163466475036439	0.75	0.567064559883654
Com_11698_pos	Cyclo(L-phenylalanyl-L-prolyl-L-threonyl-L-threonyl-L-prolyl-L-tyrosyl-L-phenylalanyl)	C45 H55 N7 O10	853.4013	6.957	Full match	No results	No results	30646.4094756	35070.853801	19162.2885575	26338.8514552	30939.0759759	31299.5597801	24867.0048614	26209.358765	27502.631623	30390.693879	27644.9008803	31347.4180342	1.03271591633387	0.0464434463983	0.855621174492051	0.638888888888889	0.0797696224610452
Com_1170_pos	dihydroconiferyl alcohol glucoside	C16 H24 O8	344.14575	10.548	Full match	Invalid mass	No results	1257499.77694	1314487.0843	1242306.64894	1261645.88463	1208215.25611	1300901.9176	1208675.33599	1225134.99298	1210121.45587	1198143.9439	1177896.15055	1173241.23312	1.05447405074569	0.0765235926933	0.00650763371466792	0.916666666666667	0.20872609606663
Com_1172_pos	1-[4-(Difluoromethyl)phenyl]ethanone	C9 H8 F2 O	170.05516	1.181	Full match	Invalid mass	No results	795641.227487	659671.575936	1001468.09382	740285.71984	945430.890028	938637.313973	921456.062669	1172832.24929	1137498.94202	1324376.16324	1161081.61356	1239641.64827	0.730374814985284	-0.453291076173	0.00389781906211043	0.916666666666667	1.26225946582115
Com_11731_pos	lycopsamine	C15 H25 N O5	299.17214	8.139	Full match	No results	No results	36383.2693018	32672.9075497	32232.8665886	30481.4741682	26226.3707001	20628.1232394	25453.0650704	25942.8083844	22633.5121861	18562.275949	21487.8075519	19746.2401434	1.33475856397015	0.416578805536	0.0205946678563161	0.888888888888889	1.12768071993517
Com_1173_pos	Aspirin	C9 H8 O4	180.04186	1.097	Full match	No results	No results	760978.921723	651520.10434	649006.5579	660957.901561	612492.946958	730860.74868	638662.444887	741397.069244	589320.580687	743998.99726	763719.382029	564201.188887	1.00606674095279	0.00872601453487	0.873556841473631	0.472222222222222	0.0493520063345871
Com_11756_pos	(1Z,3Z,5Z)-9-Hexyl-18-hydroxy-2-methyl-7,11,15,17-tetraoxo-7,8,9,10,11,12,13,14,15,16,17,19,20,20a-tetradecahydrocyclopenta[i]azacyclononadecin-19-yl 2,6-dideoxy-3-O-methyl-beta-D-glycero-hexopyranoside	C35 H51 N O9	629.35741	9.195	Full match	No results	No results	23887.4634956	31190.9347196	22182.6861263	28032.176809	33528.7557956	29458.7229606	26438.3333008	27916.8338679	30068.2241865	18979.278686	21699.50527	25002.2852008	1.12109086787096	0.164903217763	0.250877235548769	0.722222222222222	0.469788897667147
Com_11761_pos	6-{5-[(5E)-5-Octen-7-yn-1-yl]-2-thienyl}-5-hexynoic acid	C18 H20 O2 S	300.11727	7.676	Full match	No results	No results	26051.9767079	24212.4414343	27517.8100295	20034.7352294	22286.5465279	25582.0005449	28450.6024247	30342.934019	28255.5552426	24198.9408513	27979.1898395	28523.2390116	0.868465632033807	-0.203459336885	0.0322624356557236	0.888888888888889	0.576171069537636
Com_11763_pos	Haplopine	C13 H11 N O4	245.06803	6.106	Full match	No results	No results	29541.6458523	35945.3988137	30045.5882288	35770.6835198	25920.0333284	25860.6356858	27912.1036995	31910.2719005	23916.2032609	20906.8054618	28127.1830857	22317.5125797	1.18050094140675	0.239399192064	0.0882430100898797	0.777777777777778	0.66541510518962
Com_11779_pos	N,3,5-Trimethoxy-N-methylbenzamide	C11 H15 N O4	225.09947	1.355	Full match	No results	No results	22454.7423598	18346.4819185	22528.7789921	16629.1831924	18128.4483533	19089.1712099	20425.662399	24486.7778037	18653.2001842	25463.187595	29792.7655368	21019.1036033	0.837930648499074	-0.255097250971	0.0787010557996067	0.805555555555556	0.68412341123647
Com_11782_pos	Pencycuron	C19 H21 Cl N2 O	328.13406	5.375	Full match	No results	No results	26982.1392782	25147.7588778	35185.8260948	28545.6720973	26174.0701549	26509.3381387	31949.3436374	25664.1507459	26655.9870657	25497.5001016	27607.0413342	26270.4454156	1.02994501673167	0.0425673216747	0.673459856441416	0.555555555555556	0.105187474939435
Com_11785_pos	(+/-)-lauroylcarnitine	C19 H37 N O4	343.27089	13.985	Full match	No results	No results	31816.5819382	31517.7186075	31306.8194692	27595.3292606	24987.362542	26344.2712174	21060.2537715	22051.3807059	19453.2856264	19731.110053	21217.0613096	27223.1096644	1.32762067073715	0.408842997121	0.00151675086623506	0.944444444444444	1.12924621758383
Com_11800_pos	(+/-)-Eucalyptol	C10 H18 O	154.13558	11.085	Full match	No results	No results	26514.0936821	27854.5718865	28480.2002067	23027.881936	26144.199352	26148.6114613	24382.0407601	22661.8484388	27526.7715116	22445.8682781	26872.2340623	25044.793509	1.06201424432502	0.0868031164992	0.214442354408068	0.722222222222222	0.242386307263869
Com_11802_pos	N-[(3beta,20S)-3-Amino-18-hydroxypregn-5-en-20-yl]-N-hydroxyacetamide	C23 H38 N2 O3	390.28687	11.743	Full match	No results	No results	17614.468953	20995.0107482	26883.8185083	19285.771347	24112.9422237	20870.7464097	22888.114241	31553.841175	29270.9082125	29887.9185902	26310.0310333	31592.1578842	0.756621050528904	-0.402357179627	0.00597350487316749	0.916666666666667	1.11650981899582
Com_1180_pos	Thymol	C10 H14 O	150.10417	11.888	Full match	Not the top hit	No results	857784.226096	939782.477129	943822.688086	905307.489986	886282.76098	942899.654109	1021714.21227	867526.851525	960667.735841	1055761.81823	1013217.83887	1117053.73525	0.907212017977309	-0.140488342877	0.0447573155012724	0.861111111111111	0.376278478961854
Com_11822_pos	(2S,3R)-4-Amino-3-hydroxy-N-(3-{(2R,6S,8S)-8-[(3S,4E,6S)-6-hydroxy-3,5-dimethyl-4-hepten-1-yl]-3-methyl-1,7-dioxaspiro[5.5]undec-2-yl}propyl)-2-methylbutanamide	C27 H50 N2 O5	482.37246	14.494	Full match	No results	No results	14295.6847074	25173.5500374	24839.5154448	21684.6637237	18083.7304124	28163.6923902	27443.1903174	30653.0626679	27978.2987858	26040.4477209	23846.2081631	14386.5325157	0.87956650738927	-0.185135425373	0.423495223104318	0.694444444444445	0.509517368240781
Com_11843_pos	Aplotaxene	C17 H28	232.21826	0.531	Full match	No results	No results	20698.4604233	20133.8712223	17819.0957329	16950.4562937	12173.9012405	29538.3164828	34366.3593143	22907.7384306	16668.4609539	21434.7408466	26384.0342492	21728.6237983	0.817577085975143	-0.290573332092	0.200060350678372	0.75	0.837787297527208
Com_1184_pos	Caprolactam	C6 H11 N O	113.08389	6.503	Full match	Full match	No results	1189309.01496	1223047.49607	1068830.98694	1149293.62781	1107905.62267	1046865.02565	1209716.80187	1219599.03246	1087972.56734	1056872.00348	1107353.11951	1142332.3232	0.994344234230891	-0.0081827068382	0.86871085151291	0.5	0.05743165753503
Com_11859_pos	N,N-Dimethyl-N-phenylurea	C9 H12 N2 O	164.09451	6.541	Full match	No results	No results	28139.9854605	28881.4110412	22771.390959	17974.7631874	20004.3848608	25156.978137	28465.4126101	24722.6346343	34637.3689089	26129.6546403	21066.3305453	23936.6471861	0.89916122506638	-0.153348271974	0.319723593154476	0.638888888888889	0.460108206981935
Com_11872_pos	8-Hydroxy-8-azabicyclo[3.2.1]oct-3-yl 3,4-dimethoxybenzoate	C16 H21 N O5	307.14119	8.553	Full match	No results	No results	25214.8250773	35112.9973989	26618.3838754	26444.8350918	28318.9864941	30213.4699329	25774.6720762	22485.9885205	23556.1860508	26481.6239988	26631.3541369	24741.2841896	1.14867524567914	0.199970975815	0.0447375537989141	0.833333333333333	0.534479141359344
Com_1187_pos	2-Isopropyl-6-trifluoroacetyl anisole oxime	C12 H14 F3 N O2	261.09675	10.176	Full match	Invalid mass	No results	624498.792205	578248.854813	770536.069551	681268.159516	848211.642075	899601.29461	939713.749154	948804.526994	957491.084984	948187.026348	961719.14367	929395.221801	0.774340225903205	-0.368960504777	0.012949536529526	1	1.06789283676601
Com_11884_pos	Fluocinolone Acetonide	C24 H30 F2 O6	452.20088	8.003	Full match	No results	No results	14796.2141672	14397.9823741	21192.4496737	21300.8325234	14397.1267834	9628.69324012	21891.372374	16824.9102725	16695.8136568	17361.5927462	16745.3208708	27538.161396	0.817662836762843	-0.290422024342	0.173875111180944	0.777777777777778	0.870937586061119
Com_11886_pos	Fenoxanil	C15 H18 Cl2 N2 O2	328.07583	1.582	Full match	No results	No results	21778.4958653	21657.3426722	30878.008813	23373.0818974	22476.5972824	18675.6514583	33953.9548796	19350.4250485	22641.1181011	14426.8172092	13249.6947513	24843.2940356	1.08075234042382	0.112035960466	0.483094127503717	0.555555555555556	0.470079241580195
Com_11887_pos	12S-HHTrE	C17 H28 O3	280.2029	11.98	Full match	No results	No results	17354.7581086	22461.7076752	15514.5101491	22726.3682679	22787.8643827	25646.7012103	29630.5497211	32587.7186159	26848.2890815	25045.3833265	25344.6790676	28488.4426306	0.753174329472058	-0.40894426564	0.0114497121394696	0.944444444444444	1.17031030312237
Com_11890_pos	4-(p-Tolyl)cyclohexan-1-one	C13 H16 O	188.11971	11.882	Full match	No results	No results	27253.2817898	29015.5132496	22829.938933	33781.50258	26113.1168394	26110.4269587	27335.3397053	28872.9461826	27334.0355739	17410.9744722	28647.816303	22168.6132272	1.08785714572203	0.121489118454	0.36836263435394	0.444444444444444	0.367007653343467
Com_11899_pos	metominostrobin	C16 H16 N2 O3	284.11568	6.824	Full match	No results	No results	19932.8249967	18387.6895271	22899.4156987	18559.5182262	15281.2535633	14955.4843471	23903.2478514	14714.1742762	14924.6715043	14028.554624	17069.5196699	16226.3759178	1.09071037994211	0.125268068764	0.389744034440095	0.722222222222222	0.388508220980821
Com_118_pos	9-Oxo-10(E),12(E)-octadecadienoic acid	C18 H30 O3	294.21826	13.794	Not the top hit	Full match	No results	1921160.61072	1763126.70359	1732139.09291	1831668.53731	1875142.03693	1955192.58531	4757432.15478	5103257.1505	5176460.54488	4974934.41999	4212720.91519	4692377.92489	0.383108877671103	-1.38417363758	2.06688284273664e-09	1	3.79034685875347
Com_11901_pos	N-Glycosyl-L-asparagine	C10 H18 N2 O8	294.10677	7.852	Full match	No results	No results	21325.0163595	34869.109275	22471.8433388	18744.5269814	18731.4485333	19550.3185348	19947.6368771	19483.6858238	26301.9665022	17351.2204431	17985.0669075	22065.8219729	1.10197607387032	0.140092900421	0.496742073866593	0.611111111111111	0.34669032273265
Com_11904_pos	1-[6-(Aminomethyl)-2-methoxy-3-quinolinyl]-4-(dimethylamino)-2-(1-naphthyl)-1-phenyl-2-butanol	C33 H35 N3 O2	505.27257	7.318	Full match	No results	No results	22458.0888901	25353.0107692	22929.5028418	25356.3226753	25180.5183667	32552.3566128	22955.597855	20480.113719	19264.3367245	24358.3413717	22481.3806302	26242.4393018	1.13291572295497	0.180040543773	0.115364355867696	0.722222222222222	0.516054822029213
Com_11906_pos	IN00105	C8 H8 N2 O2	164.05787	1.2	Full match	No results	No results	21199.3346641	17439.5548702	25987.3541804	34576.6889797	28470.6881547	24301.2700731	21903.3652065	33510.6462084	18236.3596802	21629.4259438	31588.1138644	17873.5906173	1.04997453616004	0.0703543402713	0.706703201316778	0.555555555555556	0.270362918417428
Com_1190_pos	(3,4-Dihydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl)acetonitrile	C10 H8 N2 O3	204.05307	5.142	Full match	No results	No results	1059401.82665	954650.363457	1015248.70752	957393.715013	1050531.47239	725928.10573	948378.190867	879116.984089	913812.425754	1031462.25369	922179.761016	879469.408287	1.03385736993478	0.0480371664254	0.6777902398929	0.75	0.164700796568819
Com_11912_pos	glisoxepide	C20 H27 N5 O5 S	449.17209	8.044	Full match	No results	No results	29069.4361888	34789.1821801	28665.2868967	22912.2709988	31325.4050685	25123.4252251	26025.943692	28371.537126	23140.6066638	26465.2112963	22243.511614	28081.5192109	1.11376185435405	0.155440787192	0.198426811911141	0.75	0.414583970791388
Com_11931_pos	(3beta,5xi,9xi,15alpha,16alpha,18xi,22alpha)-22-[(2Z)-2-Hexenoyloxy]-15,16,28-trihydroxyolean-12-en-3-yl 6-deoxy-L-mannopyranosyl-(1->2)-L-threo-hexopyranosyl-(1->3)-[D-erythro-hexopyranosyl-(1->2)]-D-erythro-hexopyranosiduronic acid	C60 H96 O26	1232.62033	8.738	Full match	No results	No results	24218.9485222	28504.686673	26855.1987901	28387.5098567	20459.7646255	21056.9113311	26235.2617671	34084.7553135	30023.3463207	24989.5099784	28665.5842364	28111.6771329	0.868531187989605	-0.203350439446	0.0836579396126215	0.777777777777778	0.582518550182478
Com_1195_pos	Salicylic acid	C7 H6 O3	138.03148	1.144	Full match	No results	No results	552909.674534	316077.414495	770236.926232	260134.512609	355755.588478	824270.557235	355267.464215	881488.645533	556464.214042	754861.364195	1183463.98266	809887.437926	0.678064522798169	-0.56050553201	0.140552346459271	0.75	1.65273545040099
Com_11973_pos	9,9'-(2,2,4,7-Tetramethyl-1H-indene-1,3(2H)-diylidene)bis(9H-fluorene)	C39 H30	498.2325	14.595	Full match	No results	No results	9124.38572879	9429.37764123	8553.97483593	8271.67671907	7371.99184831	7960.35335587	7765.87916386	8053.47888603	7890.35430481	7136.44269177	7567.38699389	6938.15198986	1.11818888386856	0.161163908041	0.0350862950718416	0.861111111111111	0.441252930032767
Com_11974_pos	3-Ethyl 1-(2-methyl-2-propanyl) 5-[ethoxy(oxo)acetyl]-3-methyl-4-oxo-1,3-piperidinedicarboxylate	C18 H27 N O8	385.17201	12.372	Full match	No results	No results	20378.1493508	14083.1827411	13515.5061846	15010.5711966	14752.1577462	14094.9771504	17469.0029049	15108.857282	22255.3318785	15451.292561	17704.3905924	16580.5793681	0.878215772784614	-0.187352649339	0.146691143601952	0.861111111111111	0.537488137621601
Com_11978_pos	Triethyl({3-(2-methyl-2-propanyl)-1-[(triethylsilyl)oxy]cyclohexyl}peroxy)silane	C22 H48 O3 Si2	416.31313	0.534	Full match	No results	No results	19091.5783261	20872.9306363	31571.0472343	20644.4300555	14618.5676467	27444.6239591	25193.2737841	33695.7292156	22744.1022222	25639.7806634	26257.1763114	25714.0333481	0.843002545235553	-0.246391107856	0.158692977553603	0.722222222222222	0.768092149035648
Com_1198_pos	L-(-)-methionine	C5 H11 N O2 S	149.05077	1.165	Full match	No results	No results	36328.6486435	38241.966882	34778.4726512	37608.3919023	33056.23267	41413.0340355	33677.0215157	36569.6679807	33359.7271234	35069.9911075	39179.9987469	34148.4109625	1.04444205307086	0.0627324521309	0.32129275867714	0.638888888888889	0.174340614760711
Com_11997_pos	2-Oxo-3-(phosphonatooxy)propanoate	C3 H2 O7 P	180.95525	0.955	Full match	No results	No results	23942.5197388	20368.4420219	18782.3396848	22373.8026991	21924.1934559	31861.202193	17576.9619197	21836.2834118	23828.6068314	18198.2919401	18083.3055658	19451.0300829	1.17044008163869	0.227051080426	0.131257167658104	0.805555555555556	0.60367284570254
Com_119_pos	N(2)-malonyl-D-tryptophan	C14 H14 N2 O5	290.08915	9.937	Full match	No results	No results	22937401.0056	31085765.0259	24875708.9172	29519548.4099	28836182.9713	28670454.8198	26915127.8084	24548759.1252	18292833.494	25081501.5123	34689310.0528	24932065.519	1.07422953201164	0.103302288774	0.409999128233393	0.638888888888889	0.355107553725004
Com_1200_pos	nicotianamine	C12 H21 N3 O6	303.14192	0.987	Full match	No results	No results	1042823.87347	1094367.93155	1089772.15465	1208939.57616	1228450.59044	1063736.11514	1140319.2811	1246818.16615	1164589.27858	1039270.88624	1029004.60836	1201805.90485	0.986262017027025	-0.0199571212572	0.759402706307066	0.5	0.0601787313621286
Com_12044_pos	2-PHENYLCYCLOHEXENE	C12 H14	158.10915	7.719	Full match	No results	No results	27921.5463668	27746.8411952	25714.0956701	28961.6799942	23618.8455016	31516.8613263	24376.1978506	23134.6763534	30234.5295371	23205.2786801	26238.1265859	20097.3598962	1.12352620267314	0.168033771181	0.115422763775568	0.777777777777778	0.477261944608136
Com_1204_pos	4-Methoxy-3-(trifluoromethyl)phenol	C8 H7 F3 O2	192.03953	4.704	Full match	No results	No results	942696.205101	909708.195796	1169619.53286	1305276.66839	1048733.74838	1034099.58694	689682.376649	584956.108839	605664.557289	622793.509886	829697.643146	705539.75677	1.5873214084668	0.666594281577	0.000123094964138919	1	1.83170180778043
Com_12060_pos	Carbamoylaspartic acid	C5 H8 N2 O5	176.04283	1.193	Full match	No results	No results	3337.21700201	3347.23116672	4535.42911019	3561.1853798	3292.11048673	3365.2379603	27151.0073781	29708.5240623	3462.62671468	16380.9977588	31288.8317267	31579.3983019	0.153601764150892	-2.70273330906	0.0049264346530813	0.944444444444444	6.60915383800127
Com_12067_pos	Cycloaspeptide E	C36 H43 N5 O5	625.32632	8.915	Full match	No results	No results	23891.3290452	32072.9938333	28366.3392982	32857.8500638	25614.1849617	22744.3294476	25041.4733172	25737.1897457	26916.2793059	32104.8936285	29248.0705755	26633.5473153	0.999188640399119	-0.00117101959583	0.92612551109159	0.444444444444444	0.0314967750077958
Com_12096_pos	2-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1-benzothiophene-5-carbaldehyde	C17 H15 N5 O S	337.09972	1.246	Full match	No results	No results	20358.9173807	21269.632392	24187.4967485	22435.1847878	19465.1970608	22958.5538231	20833.4163459	25904.4936301	26007.0336816	19878.9386532	31637.0042155	20707.5219788	0.901403164595705	-0.149755579892	0.293454457579719	0.638888888888889	0.365411641893818
Com_1209_pos	Timosaponin A-III ֪ĸÔíÜÕA-¢ó	C39 H64 O13	740.43174	12.178	Not the top hit	No results	Full match	715179.01071	841178.341574	885349.100614	732119.838474	861546.515218	820404.266067	985764.676632	981337.456946	1061152.72013	833006.06576	911800.994164	1109032.92688	0.82551832371243	-0.276627856447	0.0065628521031057	0.916666666666667	0.753501990831568
Com_120_pos	N2-Succinyl-L-glutamic acid 5-semialdehyde	C9 H13 N O6	231.07356	1.003	Full match	Invalid mass	No results	12019057.4329	30807183.6532	29870305.093	29543072.695	27631548.8588	29177104.1114	30809266.0399	28527144.5975	29831164.9132	12227012.8283	31397583.4225	28858584.231	0.983900575215507	-0.0234155586833	0.940183507056067	0.416666666666667	0.321681321471268
Com_12106_pos	Ketotifen	C19 H19 N O S	309.1201	7.272	Full match	No results	No results	29046.8218192	31245.7451694	22699.7062713	23070.2326505	22564.2505481	25182.2184495	26202.3581932	23430.9370109	20526.706881	22857.5046682	22413.9558385	26374.1006106	1.08464697318304	0.117225556114	0.295238265578608	0.638888888888889	0.312653082604858
Com_1210_pos	2-(4-Benzyl-1-piperazinyl)-N'-[(E)-phenylmethylene]acetohydrazide	C20 H24 N4 O	336.19636	15.201	Full match	No results	No results	644117.175926	590928.863529	544781.589435	831273.441392	696708.141954	676835.04737	839227.783881	880241.845948	927271.51222	621433.117431	766281.641096	928516.326485	0.802874583476291	-0.316753452012	0.0295526581190854	0.861111111111111	0.869174867602215
Com_1211_pos	Diethyl malonate	C7 H12 O4	160.07332	8.101	Full match	No results	No results	842003.713	777786.245273	870786.322289	941898.780113	874332.077821	995025.191279	968514.559801	1107257.00541	1189327.91051	981705.602783	1034606.24554	1164560.47916	0.822503183637834	-0.281906831833	0.00293651418361459	0.944444444444444	0.774592504830055
Com_12125_pos	Guaiacol	C7 H8 O2	124.05204	13.804	Full match	No results	No results	22786.8822837	28591.1951427	19812.2056083	21361.8677715	21166.7187449	20868.4990386	20310.4424503	18337.3365471	19235.317907	20866.2367384	22179.6240686	16437.4906901	1.14672779506191	0.19752297172	0.0804525551717184	0.833333333333333	0.532125678850539
Com_12131_pos	phyllanthin	C24 H34 O6	418.23418	10.724	Full match	No results	No results	28336.3694693	21021.8176518	27562.7128579	23751.8695166	21969.2841089	30837.7732086	20494.1576036	26543.6548008	26413.92638	13754.4994279	19700.2533672	21098.6815169	1.19901268910058	0.261846926814	0.131663705405504	0.805555555555556	0.77014659035022
Com_12139_pos	3-(acetamidomethylidene)-2-(hydroxymethyl)succinic acid	C8 H11 N O6	217.05928	3.189	Full match	No results	No results	11607.088002	13438.5486964	13689.6821263	14380.5537251	13195.549524	14095.4894852	13321.9485638	19118.4687716	14491.8661613	13909.3278846	6619.90123435	18184.5590953	0.938827782205449	-0.0910675595272	0.936843017864262	0.666666666666667	0.0666408052901865
Com_12159_pos	9-ribosyl-trans-zeatin 5'-monophosphate	C15 H22 N5 O8 P	431.12013	9.102	Full match	No results	No results	25242.4022957	25157.7285931	24083.3876702	21844.5516872	20913.452401	24284.4849835	24295.2737038	21919.1049854	23891.4503001	21260.7859187	22140.632597	25905.0303398	1.01516171902917	0.0217095723925	0.742556192253842	0.527777777777778	0.0718912176610925
Com_1215_pos	(1S,2S,5R,11S,17R,18R)-18-(Methoxycarbonyl)-2,7-dimethyl-9-azoniahexacyclo[12.5.1.0~1,5~.0~2,11~.0~5,9~.0~17,20~]icosa-6,8,14(20)-triene	C23 H30 N O2	352.2276	15.678	Full match	No results	No results	397361.80947	443345.695997	407609.216509	404453.778477	310429.975	543658.902585	495640.779341	548583.070625	511626.42607	482975.623224	624389.919884	569318.530707	0.775508968111522	-0.36678462997	0.0144749324319797	0.916666666666667	1.04447999362392
Com_12160_pos	Allyl Sulfide	C6 H10 S	114.05087	10.197	Full match	Invalid mass	No results	26259.2170468	23624.7736072	28599.2513549	24917.0625738	22091.2659519	23278.2282826	23411.246082	21273.5362199	24007.3033188	22025.2297387	24020.7360658	19185.9358456	1.1108525205151	0.151667293735	0.0727455899822888	0.777777777777778	0.41792218938839
Com_1216_pos	Chlorproethazine	C19 H23 Cl N2 S	346.12263	7.669	No match	Invalid mass	No results	943944.903984	935358.128125	968271.241966	974144.040703	961641.080577	997170.071353	1049260.81915	1209879.94554	1074061.81126	1080455.00443	1093961.89747	1073039.57612	0.878411937056776	-0.187030435108	0.00075059722712359	1	0.50917764643162
Com_12173_pos	spiromustine	C14 H23 Cl2 N3 O2	335.11696	8.212	Full match	No results	No results	25093.6780388	18432.7932577	20188.2703639	21415.0622494	22203.9543179	21161.0461013	24742.6520201	24061.5670131	30764.0073507	24073.3847893	31443.1356819	26521.7798645	0.795109002942366	-0.330775439239	0.00597895056842685	0.916666666666667	0.90070387771899
Com_12179_pos	3,4-Dimethoxyphenyl 6-O-sulfo-beta-D-glucopyranoside	C14 H20 O11 S	396.07209	7.33	Full match	No results	No results	21619.5765607	25252.4924897	26287.7561172	24741.5070622	19434.55673	18582.4451644	26916.9803819	24295.1033029	24964.7990049	25239.0378708	16456.3941197	25690.562692	0.946751253611469	-0.0789426684763	0.602159144652441	0.611111111111111	0.230271141144178
Com_12182_pos	1,3,5-Trimethoxybenzene	C9 H12 O3	168.07819	13.873	Full match	No results	No results	23814.5215544	20347.2170229	19343.3392434	19461.3618781	17078.1147086	15133.4159105	15323.5792583	13200.8182234	12664.1239392	13423.9099721	11868.1944323	10984.8794888	1.48682913576678	0.572238864508	0.00069467243180472	0.972222222222222	1.5573981914604
Com_12192_pos	polypodine B	C27 H44 O8	496.30219	13.977	Full match	No results	No results	25066.7148341	21309.7004044	19162.4491706	17206.5340058	15610.3675554	16575.2772348	11876.7716336	13377.010506	12199.6778278	11373.9335321	10493.7380253	10630.6220699	1.64300446091759	0.716336397351	0.000430162871986849	1	1.93018883512557
Com_12199_pos	4-Hydroxy-2-(4-methoxybenzyl)-3-pyrrolidinylacetat	C14 H19 N O4	265.13036	8.714	Full match	No results	No results	24828.1199116	28397.4263545	27143.742348	23762.4990963	25512.6989001	26365.9390732	24018.0271418	28579.6624303	26619.0477368	25478.1285609	30659.109348	30498.6712119	0.940656836306969	-0.0882595896307	0.254933654715105	0.694444444444444	0.23251056859195
Com_1219_pos	6-Bromo-2,4-dihydroxy-3-methylbenzaldehyde	C8 H7 Br O3	229.95831	0.875	Full match	Invalid mass	No results	842201.466068	779611.228751	671631.439695	790110.465771	764924.359533	770635.96905	1260127.49893	742594.77305	630743.724945	813641.131818	759798.292821	663590.81763	0.948386920350523	-0.0764523288152	0.803426039306121	0.638888888888889	0.112541384585369
Com_12229_pos	Cethromycin	C42 H59 N3 O10	765.42202	6.23	Full match	No results	No results	25907.4959964	32342.4744471	16161.2793836	24200.4487848	17441.3239803	22241.0847001	21277.4423245	18003.5591485	20298.8436277	22814.6466408	21986.2571035	22582.8952798	1.08924179236981	0.123324242331	0.601477136703728	0.611111111111111	0.249055289278742
Com_12233_pos	Pramiconazole	C35 H39 F2 N7 O4	659.3027	7.77	Full match	No results	No results	24714.7883424	20242.0014373	15995.5143905	28734.7301069	22572.3419675	27896.6072302	23448.986377	25600.9179763	27831.0795278	26365.7514726	28922.2924951	15127.6253477	0.951521846785113	-0.0716913139669	0.725833820914571	0.583333333333333	0.207338188741664
Com_1224_pos	Syn-Propanethial-S-oxide	C3 H6 O S	90.01358	0.527	Full match	No results	No results	475322.013898	503210.050568	512694.739782	520452.474325	344678.393689	713073.703549	566117.09587	650650.680055	587076.551694	597745.399718	780383.999482	521024.901529	0.828904270261734	-0.270722599672	0.104785526017903	0.861111111111111	0.799878831348211
Com_12259_pos	(+)-Gallocatechin	C15 H14 O7	306.0726	6.651	Full match	No results	No results	28753.8800138	25707.4641311	28422.2373454	25444.8556778	27867.0503562	27418.5212867	28382.7187122	30371.7929639	30935.6039037	26825.5077266	28565.5876705	25615.4861357	0.958507174295658	-0.0611388645776	0.281131905480939	0.666666666666667	0.168694927309824
Com_12260_pos	Streptidine 6-phosphate	C8 H19 N6 O7 P	342.10488	1.28	Full match	No results	No results	17704.5985842	26093.4122578	27721.6069175	26728.3622316	19649.9979657	23266.0099987	27054.3157691	28653.8524629	25240.5533691	23796.443781	24950.8157378	20009.1886686	0.942946647433307	-0.0847519503506	0.482563839198637	0.611111111111111	0.262585729439738
Com_12268_pos	2-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27-Heptamethyl-2,6,10,14,18,22,26-nonacosaheptaenoyl]-3-methyl-1,4-naphthoquinone	C47 H64 O3	676.48599	9.855	Full match	No results	No results	16306.5893865	22753.3252201	24957.7163826	22656.1548356	22938.9805881	28006.8318529	23945.9468562	28380.1288373	24359.7384215	22917.2409703	24137.7260346	24491.3077574	0.928406253383607	-0.107171854739	0.322829917159285	0.694444444444444	0.373094166995871
Com_1227_pos	Pyridine	C5 H5 N	79.04202	0.604	Full match	Invalid mass	No results	652547.332794	796408.383198	794880.270519	839909.810469	806346.24293	800332.418747	883385.934261	967803.96078	948741.866781	874992.787776	1016935.86759	904873.016718	0.838064652184715	-0.254866550499	0.00295217619233557	1	0.707977431256129
Com_122_pos	Andrographolide	C20 H30 O5	350.20553	11.584	No match	Invalid mass	No results	22848218.659	24340701.8544	25363894.9262	26161129.7897	28015115.8809	29196094.1992	31887942.4859	30072833.6143	31011689.3419	31218406.1021	32318310.8664	32110595.1718	0.826663870077372	-0.274627260713	0.00250148486382265	1	0.769783767555059
Com_12308_pos	Di-1,2,3,4-tetrahydro-2-naphthalenylsilane	C20 H24 Si	292.16404	11.537	Full match	No results	No results	24877.8279065	23692.9804606	22516.8959072	19330.0930405	15833.5178305	22645.5548433	27916.8541001	20677.7252827	20846.5101031	30348.1229181	22174.0334716	22746.0436499	0.890729754884785	-0.166940306716	0.249334118307317	0.388888888888889	0.472914199463702
Com_1232_pos	(2Z,4E)-5-[3-(Ethylsulfanyl)-1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl]-3-methyl-2,4-pentadienoic acid	C17 H24 O4 S	324.14049	7.671	Full match	No results	No results	934441.74517	921256.129067	953966.749838	958719.71965	950069.442302	981469.33949	1037003.45	1197486.47644	1054616.73339	1056813.02801	1073656.30849	1057199.33096	0.880055712524144	-0.184333237458	0.00111529147583442	1	0.501322164408236
Com_1233_pos	(1E,2S)-2,5-Dicarboxy-1-{(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-4(1H)-pyridinylidene]ethylidene}-7-oxo-1,2,3,7-tetrahydropyrano[3,4-b]pyrrol-1-ium	C18 H15 N2 O10	419.07296	1.388	Full match	Invalid mass	No results	921777.671167	1186194.56605	662547.358919	1143556.0215	1047458.51966	1085297.51612	1008095.54372	1060398.39451	1068628.02532	1205913.38935	1230534.12133	961280.220467	0.92532069380616	-0.111974639333	0.375249954099263	0.388888888888889	0.373295514320428
Com_12346_pos	[4-({2-[(trans-4-Aminocyclohexyl)amino]-9-(3-fluorophenyl)-9H-purin-6-yl}amino)phenyl](1-piperidinyl)methanone	C29 H33 F N8 O	528.27865	7.693	Full match	No results	No results	23906.5318141	31430.1866816	15432.7100974	15883.5973029	21046.4903737	26299.7837315	29302.3230468	24892.674931	19798.5667041	21765.9813351	19178.0502151	24783.4197891	0.959048995040718	-0.0603235746422	0.643788571833232	0.555555555555556	0.255374338324979
Com_1234_pos	Mimosine	C8 H10 N2 O4	198.06346	1.008	Full match	No results	No results	649920.543905	749998.445809	950792.15835	953249.956548	803784.633394	916521.0678	860921.540006	974776.230867	1230615.51208	842247.441165	936116.866349	850557.871379	0.882187723311001	-0.180842411131	0.174506716146367	0.694444444444444	0.508050286944527
Com_12357_pos	1-(2-Hydroxyethyl)-1-azaspiro[4.5]decan-2-one	C11 H19 N O2	197.14114	10.358	Full match	No results	No results	25211.0218227	29883.3440137	25631.8985455	26019.133171	23465.0255524	21640.3035539	28604.0427726	28652.2245963	24963.7976863	23196.1297989	30113.9107908	23929.2627187	0.952284762052671	-0.0705350472254	0.455410462843999	0.583333333333333	0.213195711872887
Com_12364_pos	1-[2-(Methoxycarbonyl)-1-pyrrolidinyl]-3-methyl-1-oxo-2-pentanyl N-(5-methoxy-9-decynoyl)-N-methylisoleucylvalylvalyl-N-methylvalinate	C46 H79 N5 O10	861.57842	8.992	Full match	No results	No results	6699.27168018	6849.68135989	5755.91997272	8684.31285598	13186.4634587	7540.95949092	14050.3392769	11167.8551826	5681.02086986	12229.9371835	8682.97564793	6750.05893681	0.831878234622602	-0.265555724168	0.381156279868775	0.611111111111111	0.689870878133253
Com_12378_pos	Z-Gly-Pro	C15 H18 N2 O5	306.12056	5.899	Full match	Invalid mass	No results	19145.3055395	4749.87704759	24713.1653001	17408.6732542	16852.7215131	18774.92095	20890.0076937	6771.53580583	16521.7026254	19482.8844045	20291.0094388	19525.0752124	0.982242827205307	-0.0258483673962	0.837694963808267	0.611111111111111	0.30212157514402
Com_1237_pos	Cyprodenate	C13 H25 N O2	227.18785	15.447	Full match	Invalid mass	No results	1275635.80535	1181205.75304	765924.619504	702423.198406	564815.68295	466522.493905	537525.317444	750117.7625	834680.06869	427956.107474	579080.123695	558151.391484	1.34413913899568	0.426682486888	0.217520844961164	0.694444444444444	1.10138319947062
Com_12386_pos	(5alpha,14xi,24S)-24,25-Dihydroxy-4,4,17-trimethyl-3-oxocholesta-7,9(11)-dien-27-yl (2Z,5E,9E)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethylidene]-11-hydroxy-6,10-dimethyl-5,9-undecadienoate	C51 H72 O9	828.51665	15.392	Full match	No results	No results	16625.9117322	13998.552644	30434.4671869	23654.7683645	20478.9475742	16247.9598504	21482.3735518	20369.9260583	21291.0486123	22090.3482276	18071.0023324	23482.8785323	0.95782733548707	-0.0621624855727	0.562015462863222	0.611111111111111	0.296147354379265
Com_12387_pos	(1S,2R,4S,5R,6R,7S,9R,12R)-4,5-Diacetoxy-6-(acetoxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0~1,6~]dodecane-7,12-diyl dibenzoate	C35 H40 O11	636.25804	8.09	Full match	No results	No results	22824.7680333	18342.6695238	23246.0634336	21038.1822325	23494.1171803	24221.4585471	30149.3986436	21473.1279847	18612.8467458	23010.5158548	18435.3948421	20445.9428562	1.00787144366523	0.0113116314821	0.837154136949293	0.611111111111111	0.0773281342775233
Com_12397_pos	N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-ethyl-6,7-dimethoxy-1-oxo-1,2-dihydro-4-isoquinolinecarboxamide	C22 H22 N2 O6	410.1465	8.305	Full match	No results	No results	16855.7251936	18523.7055924	13175.7189646	18217.3275321	16638.7344107	14671.7606968	22975.8579248	19777.3791566	21238.1991371	16542.3552433	15299.4474193	17234.1303231	0.867473728985963	-0.205108027843	0.129032460243673	0.722222222222222	0.553186446324058
Com_12400_pos	1-Naphthylmethanol	C11 H10 O	158.073	8.048	Full match	No results	No results	24831.549983	24489.4941659	30348.7880511	26223.9159003	22298.1148621	24211.2474085	27358.1850532	24484.7411047	22353.9601951	19686.9489443	24733.9270498	25674.9154558	1.05620820606766	0.0788942553907	0.402234198169003	0.583333333333333	0.220526864783407
Com_12416_pos	Dinobuton	C14 H18 N2 O7	326.11071	1.194	Full match	No results	No results	19158.3286801	26889.98851	28335.2810477	20785.0409437	24089.6413138	23466.0684371	24543.4565593	30331.6176519	22199.0684011	16206.8912041	17567.302958	16784.8282453	1.11823873450424	0.161228224243	0.306474911388835	0.666666666666667	0.511176198088992
Com_1241_pos	Adrafinil	C15 H15 N O3 S	289.07623	0.981	Full match	No results	No results	1147021.66718	1163468.53698	1159232.01447	1109899.74742	1104905.9755	1181729.38472	1140284.83304	1041856.59425	1078884.80105	1023586.00394	907239.870613	1066743.63254	1.09709232174827	0.133684935517	0.0277993738719846	0.944444444444444	0.374699527125607
Com_12436_pos	Troxipide	C15 H22 N2 O4	294.15651	6.373	Full match	No results	No results	6721.59615631	3942.60126918	5716.94502033	4728.28441162	3994.78205249	4022.73036796	4474.04482984	3325.07211277	4108.04642474	5896.18939506	3311.50819859	3192.30688947	1.19828601411196	0.260972300357	0.196110668938017	0.694444444444444	0.755077372264828
Com_12456_pos	Dinitrosopentamethylenetetramine	C5 H10 N6 O2	186.08733	8.168	Full match	No results	No results	15528.362312	20471.421505	17699.8599319	21012.7477836	21220.7121961	21729.2755953	25251.4760109	21855.1697551	29409.3989404	22466.0726392	26735.7799194	20953.8187534	0.802215877184796	-0.317937575121	0.0161809801953912	0.916666666666667	0.877010645320813
Com_1246_pos	Quercetin-3¦Â-D-glucoside	C21 H20 O12	464.094	9.276	Full match	Full match	Full match	1122152.48271	1176992.96657	1118511.42575	1112070.62382	807213.236508	1119547.80652	1131749.47316	1180260.99367	1044621.61044	1203817.61085	1121098.76707	1140225.25962	0.946453050452411	-0.079397153205	0.344139366747231	0.75	0.24920604551507
Com_12470_pos	sulcatone	C8 H14 O	126.10428	5.935	Full match	No results	No results	29934.2516633	22332.3631725	21152.1810793	26935.8851346	27451.9866805	26675.27348	25886.8512984	23020.399196	21180.3081518	23598.6495008	25078.1112951	20070.4838546	1.11270328146798	0.154068928326	0.158341347818415	0.75	0.409668890595795
Com_12487_pos	6-(6-Amino-9H-purin-9-yl)tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-2,7-diol 2-oxide	C10 H12 N5 O6 P	329.05113	3.053	Full match	No results	No results	17825.8986897	10495.5809145	24452.1000691	26102.8987208	20050.213073	16786.3052034	24440.4616191	20003.2715234	16207.6213726	23477.2772129	25614.5572802	21232.5408559	0.883468996817681	-0.178748587074	0.337118958047753	0.583333333333333	0.613779876774545
Com_12498_pos	Dezaguanine	C6 H6 N4 O	150.05391	1.653	Full match	No results	No results	19066.9705835	21722.319562	19523.3003908	14253.2202298	15441.547589	17381.2463103	12760.8466704	16049.1301028	11410.1839103	13969.4649006	18358.6872002	11054.4701407	1.2845099278781	0.36121804076	0.0329954101095994	0.861111111111111	1.01920039996977
Com_124_pos	D-(+)-Maltose	C12 H22 O11	342.11484	1.125	Not the top hit	Full match	No results	33587024.0468	34435096.0548	31429974.1928	30935350.5924	26937771.7956	30362506.4068	29487724.9667	30629871.6378	30160616.0458	27751098.4084	28982446.3582	28635827.4858	1.06854713199256	0.0956505444903	0.142266038354394	0.805555555555556	0.260316014908673
Com_1250_pos	NADH(2-)	C21 H27 N7 O14 P2	663.10698	1.177	Full match	No results	No results	1053458.9714	1057700.33891	1112463.2877	1104597.32837	1065982.69453	1171869.53299	1068113.37603	1001776.41512	948242.192133	987398.170972	767551.907796	939683.240771	1.14936844169959	0.200841342638	0.0247950928423356	0.916666666666667	0.569389695215233
Com_12527_pos	4-(Methyl{4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-2-pyrimidinyl}amino)phenol	C16 H17 N5 O S	327.11684	1.193	Full match	No results	No results	15982.1818714	11177.2698972	17148.2290975	11428.8448235	12847.1590136	16339.4200262	10430.1164933	14453.0385925	16896.0052465	12567.6678163	11317.0425318	15808.7392116	1.04235159327747	0.0598419919349	0.713746866286385	0.611111111111111	0.166585071184522
Com_12533_pos	(5S)-1,5-Anhydro-5-[(10'R)-1',4,5,8'-tetrahydroxy-2,3'-dimethoxy-6',7-dimethyl-9,9',10-trioxo-9,9',10,10'-tetrahydro-1,2'-bianthracen-10'-yl]-D-xylitol	C37 H32 O13	684.18446	7.285	Full match	No results	No results	20149.4444735	18563.7969691	21189.1361342	24400.7054258	19697.4314598	21889.5005305	18207.3338074	27974.0866851	21204.8474005	17949.8183959	18438.6674094	17343.3624117	1.03939872115057	0.0557491890647	0.570715464197168	0.722222222222222	0.198252948059712
Com_12543_pos	Butylated hydroxytoluene	C15 H24 O	220.18195	14.612	Full match	No results	No results	19486.6972661	23101.6139188	18140.480413	10458.9074827	13152.2440877	10921.3891699	11852.8802436	16200.9402787	11640.5709712	11050.3679972	13729.7157939	18771.6493191	1.14433353854848	0.194507615295	0.510111324257087	0.555555555555556	0.531857891006043
Com_12544_pos	(2E,6E)-Farnesol	C15 H26 O	222.19751	14.967	Full match	No results	No results	5778.183397	6660.08402126	4618.06737103	4744.29067302	3418.59744061	3431.16197274	4094.47383008	5769.33788973	5430.93204622	4240.53572266	5131.96230044	4778.51377088	0.972988613495448	-0.039505173077	0.697357608803705	0.555555555555555	0.340177396526413
Com_12549_pos	Fluocinolone	C21 H26 F2 O6	412.16979	11.116	Full match	No results	No results	5410.8660074	4787.3420141	6229.57366121	5375.04658588	5323.44633758	7272.85290419	7887.5373043	5943.6025968	8954.73593281	7768.73011219	7507.60702638	6814.36533372	0.766527413824853	-0.383590706028	0.00917183713877753	0.916666666666667	1.05806258568311
Com_1254_pos	Kukoamine A	C28 H42 N4 O6	530.30907	6.034	Full match	Invalid mass	No results	900834.561953	1031079.18504	1132009.52778	958391.880655	1107155.16668	975158.371746	959964.721733	915840.561144	1016186.31081	1196500.22005	905200.192853	1028276.15738	1.01372649732334	0.0196684667601	0.792921926269157	0.555555555555556	0.0620759328020041
Com_1255_pos	6-(1-Azepanyl)-1,5,7,11-tetramethyl-6,7-dihydro-5H-dibenzo[d,f][1,3,2]diazaphosphepine 6-selenide	C22 H30 N3 P Se	447.1341	5.015	Full match	No results	No results	443553.910977	459506.319759	477335.794459	414314.725899	450788.0121	419958.95952	470337.126771	459833.262425	378176.207835	471836.834239	473880.262585	497028.99979	0.96887237891736	-0.0456214503292	0.535089587848785	0.722222222222222	0.118968546331597
Com_1256_pos	6-[(3E,5E,7S)-5,7-Dimethyl-2-oxo-3,5-nonadien-1-yl]-2,4-dihydroxy-3-methylbenzaldehyde	C19 H24 O4	316.17031	14.842	No results	Invalid mass	No results	720149.367053	654687.64377	686774.444949	701121.4667	678460.050956	764915.077376	830431.791005	825168.700436	820460.907349	765894.386962	748997.281371	883224.994857	0.862936888500825	-0.212673044146	0.00121143444571317	0.972222222222222	0.581882808829041
Com_12576_pos	D-Glucono-delta-lactone	C6 H10 O6	178.04744	12.31	Full match	No results	No results	19387.0375371	21705.6980167	23143.5674965	20319.8157381	21616.7144822	22614.4708367	27875.6368883	24488.251993	22246.8102817	22280.7504622	19664.7898925	20621.8655031	0.938832797608425	-0.0910598523866	0.345053254154276	0.638888888888889	0.230505956669987
Com_1257_pos	4-Methylumbelliferyl-¦Á-D-glucopyranoside	C16 H18 O8	338.09888	7.004	Full match	Full match	No results	1183432.71031	1054697.87174	1055287.52039	838833.01993	1150612.49692	815656.698137	1103223.54933	1159647.99538	960752.485481	898421.849167	1036286.54391	1118793.29573	0.971546626662193	-0.0416448593031	0.656622752834344	0.527777777777778	0.208426442307127
Com_12593_pos	N~2~-Acetyl-N~1~-[(2S,5S,11S,12S,15S,18S,21R)-2-benzyl-5-(3-chloro-4-hydroxybenzyl)-21-hydroxy-15-isobutyl-8-isopropyl-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docos-12-yl]-L-glutamamide	C46 H63 Cl N8 O12	954.42946	6.637	Full match	No results	No results	22959.876749	21721.4856169	11486.1722212	8794.54036641	12847.6209647	16032.0947275	22462.9389041	29019.918878	23815.6386865	16258.9584658	21254.5395797	20031.2141203	0.706410147800431	-0.501422026991	0.0554561904201093	0.805555555555556	1.57434889840619
Com_1260_pos	tebipenem pivoxil	C22 H31 N3 O6 S2	497.16504	8.888	Full match	No results	No results	907233.142221	963785.793978	961305.00207	1073922.20434	1103336.65237	1042186.42467	1037910.84742	1067719.6233	1094145.71667	1038056.95695	1106184.36151	1041461.90649	0.947739210928141	-0.0774379670515	0.139146960320091	0.666666666666667	0.23204833389659
Com_12617_pos	(3beta,5xi,9xi,18xi)-28-Hydroxy-28-oxoolean-12-en-3-yl D-allopyranuronosyl-(1->3)-6-deoxy-L-threo-hexopyranosyl-(1->2)-L-arabinopyranoside	C47 H74 O17	910.49238	10.623	Full match	No results	No results	27936.86473	28949.2341664	20639.6089863	20847.3760911	15059.5449981	27412.7501816	21829.8538837	21195.2895906	13031.5515876	23931.2700173	25297.9592817	26009.9346426	1.07273283576861	0.10129081747	0.64847993972889	0.583333333333333	0.276099312714534
Com_12619_pos	alfaprostol	C24 H38 O5	406.27023	11.885	Full match	No results	No results	16513.1025889	17880.9675459	18027.9325716	23809.1720386	25057.5516771	23329.0036528	26913.9605671	27446.5021881	22157.474807	17596.4650899	24424.3495713	27535.0832877	0.853114656973804	-0.229188444866	0.148742357231405	0.75	0.66031863395899
Com_1261_pos	2,2,2-Trifluoro-1-p-tolyl-ethanone	C9 H7 F3 O	188.04455	8.623	Full match	Invalid mass	No results	783679.429526	863200.42984	845042.721145	833937.692271	957400.494905	1039900.31985	1029383.63459	1041301.17486	1145908.62566	1117207.65622	1191801.21111	1120334.91362	0.800964696848701	-0.320189438775	0.00170722453216251	0.972222222222222	0.894219549802784
Com_12620_pos	(2E)-4,4-Dimethyl-1-(1-methyl-1H-imidazol-2-yl)(2-~2~H)-2-penten-1-one	C11 H15 D N2 O	193.13176	6.354	Full match	No results	No results	8873.39074205	6723.2787434	7502.50466581	7787.45231406	6859.76845923	6718.10426276	7992.82585457	9214.12707458	6604.79536817	7567.69625836	5230.98556539	8248.7414419	0.991201969142342	-0.0127490413182	0.984438990094866	0.555555555555556	0.105858553617425
Com_12643_pos	glutaral	C5 H8 O2	100.0522	13.428	Full match	No results	No results	21611.3557413	21909.142878	21505.1799339	18072.2154827	18583.7439879	19326.8476141	20283.215663	17975.7792996	17191.2399826	15141.7010286	17033.4262837	17197.8044904	1.15440593326975	0.207150619942	0.01964907705099	0.916666666666667	0.574760986194665
Com_12647_pos	4-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-6-ethylthieno[2,3-d]pyrimidine	C20 H22 N4 O2 S	382.14682	1.177	Full match	No results	No results	19551.6455209	18698.4342643	18895.5943127	22668.0240878	18111.1547251	18710.3232597	21609.9093947	17275.5998939	19897.114817	24927.4907064	23572.1109626	20566.8314661	0.912288120755652	-0.132438563546	0.196810250345369	0.75	0.346613466382137
Com_1264_pos	Diftalone	C16 H12 N2 O2	264.08893	8.988	Full match	Invalid mass	No results	1059073.93221	1081294.96136	1192221.60025	1136964.60572	1090441.34681	1151610.32906	1134579.44518	1119833.80659	1085557.23673	1067712.19544	1104592.64601	1157313.78606	1.0062998872448	0.00906030650342	0.796334712741	0.527777777777778	0.0381657640946623
Com_12656_pos	Metronidazole Benzoate	C13 H13 N3 O4	275.09141	1.54	Full match	No results	No results	19365.716344	26603.3398937	22765.4465959	9077.12311532	15722.0047357	27142.2976833	23031.2094209	23340.1738889	22683.7460911	18870.569013	10191.2446626	10808.7297976	1.10787406847054	0.147793900233	0.683355432224056	0.583333333333333	0.416340691058574
Com_1265_pos	(+)-Prosopinine	C18 H35 N O3	313.26041	13.989	Full match	No results	No results	1221276.54025	1168028.4301	1058413.2685	1055929.39751	1143944.15338	1118903.23	944851.398299	1046836.87614	885027.225521	828485.580462	846085.8187	830766.660528	1.25723293994496	0.330251976862	0.000687987188568752	1	0.914321768289699
Com_12663_pos	N-NITROSODIMETHYLAMINE	C2 H6 N2 O	74.04818	11.387	Full match	No results	No results	17738.4790685	17904.0997723	19205.6661042	19224.9983542	20347.9894713	15717.7484459	18266.7932226	24110.8314904	17611.8493251	19136.8941811	23007.2791079	26072.7149696	0.859075784098079	-0.219142689344	0.0957765451667008	0.694444444444444	0.570180255742216
Com_12665_pos	Naphthalen-2-amine	C10 H9 N	143.07334	5.316	Full match	No results	No results	18512.0944318	21156.9333555	21697.0069449	19539.5841925	25905.7998792	18921.3566674	24425.5046683	21714.9370515	20384.2213668	24022.6246512	27624.9217464	16403.461123	0.934290536350284	-0.0980568402708	0.50875587870188	0.666666666666667	0.243063228450586
Com_12672_pos	respirantin	C37 H53 N3 O13	747.36032	7.996	Full match	No results	No results	11635.435874	11600.3566406	5415.23954185	10295.5347158	7443.27434367	12956.5222644	23817.9712111	16002.3027629	28431.2392719	19861.1624475	27783.8086504	24775.2140184	0.421878487793014	-1.2451005706	0.000481511753292498	1	3.50537256157574
Com_12679_pos	metharbital	C9 H14 N2 O3	198.10006	6.173	Full match	Invalid mass	No results	12838.7792027	7485.97568692	11861.35384	12083.6536152	12676.2670377	13429.7444436	11918.2413795	14300.7474531	13738.7130419	11027.8846809	6931.03509833	11088.4092305	1.01986439139763	0.0283773337021	0.844149536095192	0.555555555555556	0.118189513155653
Com_1267_pos	(10Z)-1,3,8-Trihydroxy-6-methyl-10-(2,4,5-trihydroxy-7-methyl-10-oxo-9(10H)-anthracenylidene)-9(10H)-anthracenone	C30 H20 O8	508.11822	7.033	Full match	No results	No results	928740.59059	956757.48946	914087.655278	955163.860273	881132.781759	901932.303164	975046.423975	1044381.07551	1052256.12445	994686.371225	1084975.57701	1058126.83267	0.891833366745865	-0.165153917731	0.00035880549836333	1	0.45242569834768
Com_12683_pos	Pancopride	C18 H24 Cl N3 O2	349.15587	7.581	Full match	No results	No results	22143.5286669	23444.823239	20498.0236665	17985.4478989	22174.292251	21548.8378397	22635.4580375	28383.7308648	24844.7818481	14569.2235023	19230.9595738	18265.9322661	0.998943700151173	-0.00152472397829	0.862636525600412	0.472222222222222	0.103107402878796
Com_1269_pos	p-Cresol	C7 H8 O	108.05734	11.888	Full match	Invalid mass	No results	767756.930416	1019830.71665	921960.021749	952940.923189	842075.858612	947838.014663	963718.369857	994479.560705	1032324.37195	954771.224564	993072.313966	986616.675044	0.920239418509005	-0.119918839197	0.0915948287100333	0.861111111111111	0.346902412355103
Com_126_pos	Golvatinib	C33 H37 F2 N7 O4	633.2871	7.148	Full match	No results	No results	30049809.1683	24638370.9053	27403129.9732	29030795.2657	31645220.7046	32680103.4624	26347886.5789	14251835.812	19745746.2579	24428261.1029	28646540.4168	26576520.8196	1.25322465065941	0.325645052602	0.0709278528298858	0.888888888888889	0.990298135079931
Com_1271_pos	2'-deamino-2'-hydroxy-6'-dehydroparomamine	C12 H22 N2 O8	322.13638	1.088	Full match	No results	No results	1068045.57565	1001819.57364	880470.635701	1182069.46338	1137894.83872	870725.319241	939016.329127	1013438.91327	932288.602906	789355.09758	987506.998708	1104780.41515	1.06496946725622	0.0908120688835	0.400548408653851	0.638888888888889	0.242221245667128
Com_12720_pos	3-(2,5-Difluoro-4-methoxyphenyl)-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine	C15 H15 F2 N5 O	319.12541	4.866	Full match	No results	No results	16961.8320668	15036.1299371	19675.1275841	17525.0180896	21399.6611114	14126.0231641	19358.5562139	17602.7845234	13986.4840282	13565.7297457	18807.5632845	20069.3045899	1.01289645149651	0.0184866948219	0.883129284784883	0.472222222222222	0.0567832924450069
Com_12737_pos	1,3,4,5-Tetrahydroxycyclohexanecarboxylic acid	C7 H12 O6	192.06283	8.002	Full match	No results	No results	14835.5105002	9946.73498541	15967.2069563	16692.1734015	17493.5059122	13838.7651329	12463.8312986	23653.1199984	19765.6444039	21814.2456906	19527.0947354	19956.5200662	0.757582789592667	-0.400524538172	0.0505242863293808	0.861111111111111	1.08693656548126
Com_12740_pos	3-O-(3-Methylbutanoyl)-beta-D-fructofuranosyl 2-O-acetyl-3-O-isobutyryl-4-O-(3-methylbutanoyl)-alpha-D-glucopyranoside	C28 H46 O15	622.2858	8.115	Full match	No results	No results	20751.9438704	19982.885157	27883.624794	21711.1647654	22470.6999246	26209.921473	22813.7780363	12909.650688	24866.283176	18805.2568059	25028.5399049	22853.9227372	1.09218294643292	0.127214535566	0.396783386127409	0.444444444444444	0.430411211389694
Com_12744_pos	(E)-Dantrolene	C14 H10 N4 O5	314.06643	8.721	Full match	No results	No results	5307.1626826	5448.48807383	5257.41942822	5316.05645753	5717.28330502	5057.98314424	5296.39660744	5375.15463254	5260.24556226	5459.45831469	5310.6339497	5198.35743057	1.00639953030639	0.00920315401426	0.757325589034378	0.527777777777778	0.0254822303832231
Com_12757_pos	(+/-)-2-Hydroxyglutaric acid	C5 H8 O5	148.0369	8.669	Full match	Invalid mass	No results	20928.6094444	19378.7377351	17741.4423848	18937.8680016	19119.564102	17726.1179187	22837.4455729	21579.8919434	20827.7400685	25892.7227228	14465.600172	21084.5504992	0.8985253823045	-0.154368836108	0.304573592805755	0.805555555555556	0.380940434214174
Com_12759_pos	Tonapofylline	C22 H32 N4 O4	416.24083	11.464	Full match	No results	No results	6666.2188343	16296.2001455	12628.6649097	10634.4683258	17464.4356811	14976.7586855	20067.4769548	20403.4665389	20491.6123047	27038.8824908	18907.9176221	17702.4660693	0.631294409563702	-0.663615119536	0.0169469929438955	1	1.97955590094786
Com_12761_pos	6-Chloro-2,3,4,9-tetrahydro-1H-carbazole	C12 H12 Cl N	205.0663	1.15	Full match	No results	No results	15692.8536349	11445.612682	15722.3324731	13618.8210241	15176.3253707	13084.3895529	14243.4660102	13751.8318584	16435.2780071	27021.2716218	13000.3526262	14233.3725415	0.858690206168124	-0.219790357746	0.342425870215186	0.388888888888889	0.497315133049063
Com_12763_pos	dictyoquinazol A	C17 H16 N2 O4	312.10985	9.064	Full match	No results	No results	18274.6386963	24413.8006613	23962.5087098	14476.8558323	22702.6433632	22201.667872	19128.4261445	21457.692825	22724.7268304	19292.4591989	21998.1857661	24299.1310987	0.977746370132059	-0.0324678199017	0.713045305003608	0.527777777777778	0.138124854322703
Com_12774_pos	(1R,2S,6R,7R,8S,9R,11R,12R)-1,4,4-Trimethyl-10,14-dioxatetracyclo[9.2.1.0~2,6~.0~8,12~]tetradecane-7,8,9,12-tetrol	C15 H24 O6	300.15593	9.688	Full match	No results	No results	22211.671018	18480.0556327	22546.896244	26516.9659176	19274.4182253	26331.5355367	23331.7467	25177.6153959	20903.2588419	24771.6016422	21664.5493966	19682.3592204	0.998748710933037	-0.00180635890604	0.928917350175788	0.5	0.0777286069209984
Com_1279_pos	Dodecamethylcyclohexasiloxane	C12 H36 O6 Si6	444.1114	14.691	No results	Full match	No results	316828.141724	460466.015601	427149.849177	386494.2795	341262.595845	389582.79353	451326.1633	426718.738746	435757.662831	394413.704683	363134.876362	445124.561135	0.922633057361126	-0.116171110703	0.229883120930566	0.694444444444444	0.33842289879229
Com_12827_pos	b-Sulfinyl pyruvate	C3 H4 O5 S	151.97833	13.979	Full match	No results	No results	25009.5093931	27669.1602516	25314.0402058	24689.0206974	25416.6700196	22680.3833711	19213.504547	20345.274591	18073.5084582	15142.3565237	18931.0286071	16602.3039213	1.39213000375967	0.477293943242	0.00017229055679103	1	1.32034781580776
Com_12828_pos	iso-echinofuran	C15 H18 O	214.13524	11.566	Full match	No results	No results	13566.779743	14384.3967479	13573.3808172	15834.3863748	15390.1091695	13485.7358761	17859.8891108	16038.1623835	16270.701702	11145.7507924	13291.8691448	9790.77254212	1.02177375832049	0.031075789346	0.691131576212992	0.5	0.167003457664118
Com_12833_pos	Cyclopenol	C17 H14 N2 O4	310.09415	10.448	Full match	No results	No results	19576.4836572	22356.9801856	21784.7319617	22672.7130727	23653.6655452	24778.827652	22779.6941988	22071.3960062	27151.8546862	21974.7122286	22930.0512628	21426.255832	0.974622558096043	-0.0370844801176	0.609894537346866	0.472222222222222	0.129217116132516
Com_12849_pos	ortho-Phthalaldehyde	C8 H6 O2	134.03644	13.608	Full match	No results	No results	22001.9264303	20419.7742835	18552.3733645	19812.2376206	18920.318964	14054.6543418	18239.5628386	23379.2186186	27010.9615675	18457.5174224	14114.8717325	15722.1900269	0.972947996258522	-0.0395653993825	0.9211692140995	0.555555555555556	0.216259321367503
Com_1284_pos	(+/-)-Metanephrine	C10 H15 N O3	197.10477	1.11	Full match	Not the top hit	No results	991473.661779	883066.984124	1001935.25578	803095.679476	940083.168849	1087438.48904	1021173.82857	873301.277618	1023013.08506	765598.141462	1069587.40014	982471.148897	0.995108817078313	-0.00707379910509	0.963547422641628	0.527777777777778	0.0216344707436265
Com_12850_pos	Ethyl oleate	C20 H38 O2	310.28571	14.174	Full match	No results	No results	16753.2991251	16962.0898273	13456.3941221	13990.7275607	16577.6782479	12647.9537592	19739.558521	23147.2811738	17403.032445	18587.6756478	22780.3109419	16704.8626767	0.76365380559394	-0.389009339017	0.00565977443228841	0.944444444444444	1.07251041326652
Com_12852_pos	3-[3,5-Bis(2-methyl-2-propanyl)phenyl]-4-phenylbutanal	C24 H32 O	336.24675	13.679	Full match	No results	No results	27583.9430325	21479.5373705	19665.6142847	21411.3671164	15681.2940882	19215.7306633	16627.3034926	11442.3313089	18858.0913115	23447.6044259	20921.6811386	14130.6158338	1.18600303836106	0.246107705856	0.194530990363751	0.722222222222222	0.738919594103729
Com_12873_pos	1-[2-Bromo-1-(trifluoromethoxy)ethyl]-4-(trifluoromethyl)benzene	C10 H7 Br F6 O	335.95919	0.532	Full match	No results	No results	13476.312086	16049.1262638	12817.408716	18270.4992646	17027.6585381	21073.9816927	13238.3925383	26761.1100075	13792.9234101	11032.7642312	12249.9830904	11731.8812021	1.11156694859051	0.152594843093	0.380700819200701	0.75	0.589341563121594
Com_12882_pos	barmastine	C27 H29 N7 O2	483.23591	8.11	Full match	No results	No results	13622.2635347	19434.1769704	18127.6543773	14819.958937	22428.688519	15064.0956176	21130.9312026	26717.2766346	21101.8829779	21383.5872326	19846.7624914	16694.2813476	0.815740412407945	-0.29381796881	0.0624763621870773	0.805555555555556	0.828669780090109
Com_12889_pos	coproporphyrin	C36 H38 N4 O8	654.26869	7.672	Full match	No results	No results	20742.2147113	22007.1842371	18581.674726	19674.7697667	20405.120673	21137.4756315	21061.4184686	21081.8501079	14105.2266263	22261.9792855	19187.3177401	23253.8916026	1.01320160136696	0.018921262347	0.764451934211055	0.583333333333333	0.0989877510419498
Com_1288_pos	Citroflex A-4	C20 H34 O8	402.22387	13.898	Partial match	Full match	No results	691672.962239	694947.34753	700591.651689	695734.677797	668219.6388	737347.954079	806746.904703	726384.3899	879984.238487	877198.021866	871351.984038	942391.918358	0.820624428140159	-0.285205994237	0.00226042786000743	0.972222222222222	0.770193971933643
Com_1289_pos	(2S,4aR,5aS,7R,7aR,7bR,8R,11aS,12aS,14aR)-4'-Hydroxy-1,1,5',7a,8,12a-hexamethyl-2-(beta-D-xylopyranosyloxy)-1,3,4,6,7,7a,7b,8,9,11a,12,12a,14,14a-tetradecahydro-2H-spiro[cyclopropa[1',8a']naphtho[2',1':4,5]indeno[2,1-b]pyran-10,2'-[3,6]dioxabicyclo[3.1.0]hexan]-7-yl acetate	C37 H54 O11	674.36905	9.273	Full match	Invalid mass	No results	1122939.53051	1170930.02425	785372.55184	1024729.35251	889315.160626	1120843.80008	922898.008262	1019465.5919	834631.822726	1074554.53394	915742.648239	921860.834123	1.0746995111256	0.103933334783	0.401537882309529	0.666666666666667	0.258698206787112
Com_12908_pos	Juvenile hormone III bisepoxide	C16 H26 O4	282.18242	11.805	Full match	No results	No results	8373.24278841	12125.794958	10744.9395427	11425.6668727	9263.30631541	11700.1809944	12997.9865251	12903.8186699	13340.6712686	10382.792209	10949.9778338	13383.4074295	0.860387907096996	-0.216940847316	0.0687952664670319	0.805555555555556	0.613144377303247
Com_12921_pos	Allyl [3,5-bis(allyloxy)-4-bromobenzyl]{(2S)-1-(4-hydroxyphenyl)-3-[(triisopropylsilyl)oxy]-2-propanyl}carbamate	C35 H50 Br N O6 Si	687.26054	6.19	Full match	No results	No results	20183.0596297	12580.8490773	19532.8532251	26624.3035421	15318.464584	15823.7343721	15389.7668186	5036.69765374	18696.2718246	19560.0418672	16517.7937091	15101.7262856	1.21883126647232	0.285498414824	0.313142414193559	0.638888888888889	0.998017474528068
Com_12940_pos	Biphenyl	C12 H10	154.07786	11.561	Full match	No results	No results	19297.7193358	23931.1878258	17918.690316	17032.291917	21433.5554675	20664.130689	18970.1721927	26023.8752902	20771.2364173	21225.192058	14516.6633956	16078.4471466	1.02289386931527	0.0326564655569	0.738130738198527	0.555555555555556	0.142659719043453
Com_12958_pos	gomerone A	C15 H21 Cl O3	284.11758	6.96	Full match	No results	No results	26598.9851941	24315.5015122	15973.9941562	25212.9680729	19818.1506869	23491.6880159	15127.6037352	23443.3321049	15591.6919231	11009.8017341	14490.3992037	16575.8886457	1.40703545695004	0.492658684595	0.0201126329007851	0.916666666666667	1.39421283547678
Com_1295_pos	3-Hydroxy-2-methylpyridine	C6 H7 N O	109.05257	7.587	Partial match	Full match	No results	883660.878349	852703.497166	826431.522761	863001.673332	740849.274328	944554.37918	800098.018437	826923.947178	872018.998813	802262.662648	915984.261566	852494.503702	1.00816974567479	0.0117385660461	0.870199856616261	0.583333333333333	0.0314031732292187
Com_12970_pos	Methyl (2S,3E,4S)-4-{2-[(2R)-2-(3,4-dihydroxyphenyl)-2-methoxyethoxy]-2-oxoethyl}-2-(alpha-D-glucopyranosyloxy)-3-(2-hydroxyethylidene)-3,4-dihydro-2H-pyran-5-carboxylate	C26 H34 O15	586.19187	7.539	Full match	No results	No results	17144.4605649	16313.6314189	23582.0926398	22517.8129698	16176.8265172	21157.386443	16607.2599879	20548.8429778	19766.7207925	18281.7721271	21883.6438108	21336.2565525	0.987061074832158	-0.0187887400624	0.805223019743255	0.527777777777778	0.118200759415167
Com_12983_pos	3-{[(E)-(8-Quinolinylmethylene)amino]oxy}butyl cyclopropanecarboxylate	C18 H20 N2 O3	312.14589	8.411	Full match	No results	No results	3458.27362345	3632.19489893	3451.53194029	3503.35062776	3386.35985677	3560.11364967	3707.50980507	3547.40298225	3614.02150133	3430.80576481	3547.8910111	3485.63473816	0.983994892811655	-0.0232772672643	0.31026345305447	0.638888888888889	0.0636107809539869
Com_1299_pos	5-Methyl 6-[2-(trimethylsilyl)ethyl] 3-(2-propyn-1-yl)-2,3,4,5-tetrahydroazepino[4,5-b]indole-5,6(1H)-dicarboxylate	C23 H30 N2 O4 Si	426.19899	6.626	Full match	Invalid mass	No results	1063268.01903	1025884.34283	1085557.08099	1025891.44156	1057428.47947	1047606.70189	1017936.56577	1080836.84274	1042508.37682	1018492.01692	963154.429064	1030577.2593	1.02472258705027	0.035233396115	0.200372927421299	0.75	0.0987241166745027
Com_13012_pos	4-[4-(Triethoxysilyl)butoxy]benzaldehyde	C17 H28 O5 Si	340.17205	6.359	Full match	No results	No results	19265.8542922	18309.7093802	19076.1753391	21444.3738104	24227.8315787	23508.8403009	19142.7910035	21152.5591388	21461.3537262	21993.5875852	19538.2923283	22654.9234668	0.999120855455603	-0.00126889532739	0.932459337288672	0.555555555555556	0.121790958012522
Com_13013_pos	Beta-Naphthoxyacetic Acid	C12 H10 O3	202.06217	9.533	Full match	No results	No results	19990.0914407	22148.5452232	20038.0367616	17271.9510336	24223.5752808	20826.6485295	17734.0515464	18719.1904676	16872.5477463	18825.9429189	15993.9802361	15364.4362438	1.20276947990906	0.266360165324	0.0110657646707124	0.916666666666667	0.720395460824836
Com_1301_pos	(1S,3R,5R,7S,11R,12R,13S,16S,19R,20S,21R)-1,20,21-Trihydroxy-10,10-dimethyl-17-methylene-5-{(2R)-1-[(1S,2S,5S,6S,8R,9S,10S,11R,15S,18R)-9,10,15,18-tetrahydroxy-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.1~5,8~.0~1,11~.0~2,8~]octadec-6-yl]-2-propanyl}-2,4,6-trioxahexacyclo[9.8.1.1~16,19~.0~3,12~.0~7,12~.0~13,19~]henicosan-18-one	C43 H60 O13	784.40394	9.567	Full match	Invalid mass	No results	518878.538079	580955.382927	495521.762267	470904.822235	726346.284265	741957.243733	706898.766721	822654.740476	1002889.16593	1134366.15175	722299.884819	1020597.81973	0.653374450957701	-0.614018053024	0.00377821443887374	0.888888888888889	1.68545363755013
Com_13022_pos	2-Methyl-2-propanyl 4-{1-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]-3-buten-1-yl}benzoate	C24 H35 B O4	398.26263	14.115	Full match	No results	No results	14838.1328699	12219.7866705	11044.9310864	11091.2626164	7637.67565761	5771.82981052	8836.68029535	10681.9146198	8334.84485737	10722.9048327	9119.43003481	11215.8449138	1.0626701351187	0.0876938374313	0.892034125427409	0.611111111111111	0.38172870178418
Com_13024_pos	Atrazine	C8 H14 Cl N5	215.09391	9.229	Full match	No results	No results	17859.1607928	20920.5985937	25213.4587083	22480.2346138	22318.6280651	18417.2228149	23640.3216878	21074.1317152	20227.9150646	18259.663132	19157.3393387	18092.5314288	1.05610041094167	0.0787470084472	0.4606391012214	0.611111111111111	0.204996167797106
Com_13027_pos	NAPHTHALIC ANHYDRIDE	C12 H6 O3	198.0311	10.297	Full match	No results	No results	24459.9206949	17159.3615917	16677.4800151	21591.6568731	20862.6707079	15531.9857549	16687.1230156	18371.2905339	20391.7133152	21443.7931612	22417.2703576	13899.8815939	1.02713518745599	0.0386260759472	0.801644088291195	0.472222222222222	0.155304478280385
Com_13041_pos	beta-D-Mannopyranosyl-(1->6)-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-N-(N~2~-acetyl-L-alpha-asparaginyl)-2-deoxy-D-glucopyranosylamine	C34 H57 N5 O23	903.34891	8.222	Full match	No results	No results	18972.2742707	16700.0981834	19308.519657	19220.8137294	16683.9582245	24139.579969	19938.8466981	14910.2680828	16690.3517778	15713.6832319	14169.6061983	18933.7676676	1.14616608709672	0.196816115359	0.110760000599805	0.777777777777778	0.549149072155685
Com_1304_pos	Gynocardin	C12 H17 N O8	303.0944	1.09	Full match	No results	No results	972971.838252	1062599.77391	906679.153698	712756.117663	924835.704626	976287.99468	927126.798727	1126061.37013	964265.828	785511.683778	956476.582528	694429.346338	1.01874979476045	0.0267997686953	0.801041880188646	0.555555555555556	0.122502304772635
Com_13053_pos	Benzoylecgonine	C16 H19 N O4	289.13032	8.721	Full match	No results	No results	20679.3628736	22061.1934248	19716.9260998	20268.4041586	22223.8947577	21386.054371	20694.2677827	24935.8236434	21218.9492777	21303.9364563	23912.3597404	23299.3937001	0.933299502203863	-0.0995879687873	0.100788723897733	0.75	0.267291370250688
Com_13054_pos	(2R)-N-{(2S,5S,8S,11R,12S,15S,18S)-2,5-Dibenzyl-8-[(2S)-2-butanyl]-21-hydroxy-15-isobutyl-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docos-12-yl}-2,3-dihydroxypropanamide	C43 H60 N6 O11	836.42948	8.237	Full match	No results	No results	13316.5707561	17629.0113796	16523.548614	15457.2301952	13559.213787	17395.3778572	15011.063341	20106.7751519	22823.945361	24594.3404298	21202.3622582	19793.8145239	0.759970888416414	-0.395983939412	0.011604666000876	0.888888888888889	1.06441317121324
Com_13064_pos	N-glycoloyl-D-mannosaminolactone	C8 H13 N O7	235.06861	1.297	Full match	No results	No results	18526.7884194	11879.095291	16268.9818666	17876.2420819	23820.7987794	15270.3108091	14923.637823	16287.0812591	9769.33217197	15266.8222743	17957.7213536	14578.8252497	1.16736004418048	0.223249594329	0.266544673742124	0.722222222222222	0.595545689320687
Com_1307_pos	Kaempferol-3-O-¦Â-glucopyranosyl-7-O-¦Á-rhamnopyranoside	C27 H30 O15	594.15627	9.767	Not the top hit	Full match	Partial match	986243.352057	908411.208678	1003597.87058	853927.542902	921370.598635	1102778.52728	1080574.47249	1020961.61172	994863.244843	1040216.70051	954192.472486	702251.599748	0.997111888816791	-0.00417269218566	0.965891881926767	0.611111111111111	0.0182603886711819
Com_13082_pos	Estramustine Phosphate	C23 H32 Cl2 N O6 P	519.13399	8.134	Full match	No results	No results	21819.1437516	13437.3958018	20710.5583087	21076.7072047	16850.3337296	22032.8475795	20675.466602	16055.7697243	18921.9138141	18904.0971777	19417.7722601	21688.2427873	1.00228010178	0.00328574703379	0.927560116620712	0.638888888888889	0.0639838099883824
Com_130_pos	Asparagine	C4 H8 N2 O3	132.0533	0.985	Full match	Full match	No results	29946693.9143	29793095.6795	29930997.4812	31430579.3749	29368372.3627	28598853.0236	29817302.4872	31707032.9507	31707906.0622	31441424.3498	31815313.8381	30206524.4831	0.959147852173718	-0.0601748717644	0.0349626644833788	0.888888888888889	0.166187518383005
Com_13103_pos	N-{4-[({2-Amino-5-[(E)-iminomethyl]-4-oxo-1,4,5,6,7,8-hexahydro-6-pteridinyl}methyl)amino]benzoyl}glutamic acid	C20 H24 N8 O6	472.18342	7.946	Full match	No results	No results	21891.8612765	23130.8493831	19137.0011639	15293.9397383	14838.7592682	15280.5639434	20295.8969301	19249.3178257	18829.3239978	17105.6749077	22048.8589508	23751.9885347	0.903463193159001	-0.146462267598	0.265480934662178	0.694444444444444	0.489372524098644
Com_1310_pos	N-[3-({2-[(2-Bromopropanoyl)amino]ethyl}amino)-3-oxopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide	C17 H30 Br N3 O5	435.13636	1.526	Full match	No results	No results	962834.68057	759575.67825	1156169.03794	789232.767327	1025020.4075	995204.797406	1015319.09806	1157754.07519	1097032.72975	941172.278127	976484.059452	1040540.02501	0.913256474468021	-0.130908018378	0.215183373442057	0.694444444444444	0.392256412076093
Com_13111_pos	PC(20:1(11Z)/18:3(9Z,12Z,15Z))	C46 H84 N O8 P	809.59604	9.116	Full match	No results	No results	15710.8536538	16773.0103878	19452.7917436	13048.6006695	12927.2562117	22404.0502282	24502.4473049	14413.4320843	15105.8738052	12797.4967944	17184.8244127	17497.517564	0.988325019854833	-0.0169425313947	0.941205733257972	0.5	0.0621598593871835
Com_13121_pos	Schisandrin C	C22 H24 O6	384.15859	11.103	Full match	No results	No results	7656.3788206	6355.90764197	4577.22548804	3161.88555816	5390.06097668	4623.58407739	6578.15363605	4500.17907355	4653.27306613	4228.47123804	6028.05882331	4764.89102013	1.03290784059497	0.0467115379901	0.957136133351074	0.527777777777778	0.252733591774895
Com_13129_pos	7-Dechlorogriseofulvin	C17 H18 O6	318.10917	8.367	Full match	No results	No results	22664.2917801	22045.8709997	23996.0420544	22249.7163276	19241.6237759	22726.652908	19301.2063358	20680.2401339	23127.4976709	18207.7107659	17859.3904109	21762.8465717	1.09910216448477	0.136325494881	0.0930008761190392	0.777777777777778	0.38241928327546
Com_1312_pos	Cyclohexyl phenyl ketone	C13 H16 O	188.11974	8.042	Partial match	Full match	No results	1056597.81441	1043933.42843	1005551.37768	252317.580667	992350.091298	1026110.58856	970028.566825	1005647.39403	904643.371182	947194.53238	942668.338433	974563.314764	0.935961543389341	-0.0954788410416	0.511819953384629	0.777777777777778	0.697534225735957
Com_13134_pos	Curcumene	C15 H22	202.17193	0.527	Full match	No results	No results	11004.7989966	16443.8453034	14859.2764969	17384.8597422	9944.22127106	21081.8254104	17588.2562171	22228.9638781	15707.7820529	23944.9668409	18909.8487553	17397.541246	0.783562762285505	-0.351879257699	0.0821288745431975	0.833333333333333	1.0624377974664
Com_13136_pos	(2E)-N-[2-(4-{[(2E)-3,7-Dimethyl-5-oxo-2,6-octadien-1-yl]oxy}phenyl)ethyl]-N-methyl-3-(methylsulfonyl)acrylamide	C23 H31 N O5 S	433.19353	8.305	Full match	No results	No results	23643.6101291	22776.7263119	23307.8672362	19264.8779129	17078.5518708	12820.8775971	18749.2568385	19877.0986578	14859.1618346	22832.9314713	17732.1512259	15000.6022722	1.09024484416595	0.124652167843	0.540956238393687	0.638888888888889	0.406647212856164
Com_13142_pos	trifloxystrobin	C20 H19 F3 N2 O4	408.13082	8.986	Full match	No results	No results	17478.7759567	19884.5925563	16802.5109673	18639.869975	18889.5077265	21069.7578082	18786.6313973	24606.9149035	20036.3226418	18003.504144	19335.199263	19488.6549464	0.937698444621888	-0.0928040552976	0.295573750055318	0.666666666666667	0.249932099245146
Com_13144_pos	1-(beta-D-Ribofuranosyl)-1,2-dihydropyrimidine	C9 H14 N2 O4	214.09511	6.215	Full match	No results	No results	22003.6736389	19448.8037827	19323.9513381	21253.3093584	18420.8806124	18925.5718659	15904.9705275	20147.6693958	14258.1637575	16274.4171099	17188.0193118	19386.0186348	1.15720287308769	0.210641810288	0.0370023604446727	0.805555555555556	0.596911513236328
Com_1314_pos	2',3'-Bis-O-[dimethyl(2-methyl-2-propanyl)silyl]adenosine	C22 H41 N5 O4 Si2	495.26828	9.098	Full match	No results	No results	913454.555822	914929.194492	984121.503203	1017710.90576	1023187.62767	1099725.70439	1026798.08568	1024768.9576	1082367.22339	992591.005127	1031303.80648	1051177.23196	0.958789409107521	-0.0607141219792	0.209049772167203	0.777777777777778	0.19035674714942
Com_1316_pos	Aceglutamide	C7 H12 N2 O4	188.07936	1.208	Full match	No results	No results	1021213.4902	1159147.34447	981821.647705	1048098.2374	964412.228688	1097035.30423	891307.773273	1029851.69118	964404.618617	1022257.17755	943226.35474	908761.119824	1.08887786748576	0.12284214519	0.0471229967103138	0.833333333333333	0.334826730592213
Com_13176_pos	Fluprednidene acetate	C24 H29 F O6	432.19582	7.862	Full match	No results	No results	23572.7055064	21087.7945929	15625.2061769	18346.404328	17813.1607528	21006.5132254	19416.3634601	23368.5724801	19108.1287789	19430.9045798	22431.1246132	23229.1620275	0.92493186429557	-0.112581002408	0.279298961756711	0.666666666666667	0.332105008925502
Com_13181_pos	N-{[(3S,6S,9S,12S,15R)-6-[2-(4-Hydroxyphenyl)ethyl]-12-isopropyl-7-methyl-3-[2-(methylsulfanyl)ethyl]-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}-L-phenylalanine	C47 H63 N7 O9 S	901.44088	9.469	Full match	No results	No results	14088.044429	12317.1846888	14098.3053516	13203.0481633	16003.9305289	15746.1156651	23980.0938172	16647.2564016	15187.8152555	19265.8638888	14365.3770045	10804.9858103	0.852423362610804	-0.230357960869	0.29894746732281	0.722222222222222	0.52778258947498
Com_13182_pos	2-(Diphenylphosphino)-1-(2-methoxyphenyl)-1H-imidazole	C22 H19 N2 O P	358.12274	7.856	Full match	No results	No results	12995.8648308	15740.5447303	16564.4734653	16890.0770228	16153.3834777	21530.6552104	16428.055784	19445.6756051	15304.775808	16718.3865409	18049.8417923	16104.3098998	0.978676879951313	-0.0310954767721	0.70418961885991	0.555555555555556	0.212005815456872
Com_13188_pos	cuscohygrine	C13 H24 N2 O	224.18807	11.462	Full match	No results	No results	18028.6116642	16633.7664012	19674.5756116	14609.8676676	20305.8879448	16899.1868497	17209.0697583	19007.0521173	18125.8774629	17473.4700045	15112.7968767	15030.3014568	1.04112776942792	0.0581471301251	0.559688079418777	0.555555555555556	0.161128182069393
Com_13196_pos	(1beta,3beta,25R)-1-Hydroxyspirost-5-en-3-yl 6-deoxy-L-mannopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->4)]-beta-D-glucopyranoside	C44 H70 O17	870.45964	9.81	Full match	No results	No results	15096.5305051	14543.9052122	17084.4890058	14724.5567563	17508.166361	18113.1564976	16093.6943006	20142.5927513	21793.6868489	19915.6547785	18771.5695133	23094.8521196	0.81019233111409	-0.303663665647	0.0100949057340213	0.916666666666667	0.823554605122396
Com_131_pos	(+/-)12(13)-DiHOME	C18 H34 O4	296.23389	13.986	No match	Invalid mass	No results	24237983.5913	23605444.3803	23770443.9327	26393050.8156	31637667.1011	29269027.7774	24750898.3729	28876251.184	27395158.0573	23740741.4223	25382884.7575	26805952.8463	1.01249893199816	0.0179203862177	0.889469861564743	0.527777777777778	0.115124559706299
Com_13201_pos	Indole-3-pyrubate	C11 H9 N O3	203.05767	1.615	Full match	No results	No results	13993.3780996	13959.7257838	14857.0367232	12978.4114706	10977.2263542	12853.7942771	13889.0575259	13660.2860244	16890.3088418	16985.4408665	11540.0589915	17114.4569939	0.883880085367969	-0.17807744018	0.170912609368294	0.694444444444444	0.473465145843821
Com_13206_pos	phenylamine	C6 H7 N	93.05785	0.919	Full match	No results	No results	18639.8041156	15578.7500752	17685.2374072	19100.0573712	22823.7284849	20375.4715241	20051.6418269	20285.8814439	20454.0109587	16702.8673975	16179.7151171	17231.9663798	1.02972754750176	0.0422626695798	0.70067829167166	0.555555555555556	0.12837495601892
Com_13215_pos	1,3-Dipropylxanthine	C11 H16 N4 O2	236.12688	6.499	Full match	No results	No results	22218.8874358	19217.1284306	18526.5278625	18850.5512536	17729.9772222	21929.118721	15096.8352883	16508.8211908	18126.1917497	18773.1047561	16959.4595267	19414.2689312	1.12961175041387	0.175827000959	0.0466641475243023	0.805555555555556	0.481571761073037
Com_1321_pos	halisphingosine A	C18 H37 N O3	315.27601	12.37	Full match	No results	No results	788814.119502	838749.715329	738120.742001	837657.380777	832335.478901	937427.659138	933499.595066	993354.357565	1031972.95317	918272.403033	993353.30619	1099122.49324	0.833075219836579	-0.263481329926	0.00152332891662858	0.944444444444444	0.727478736009275
Com_13226_pos	Chrysene	C18 H12	228.09443	7.261	Full match	No results	No results	19579.4970052	20424.712787	15396.3131705	16525.7224623	18436.7658045	20666.1550743	19180.644081	18338.9720377	18188.0543162	18762.6029484	20603.2320015	14651.3491678	1.01188711305673	0.0170483507858	0.871291907021135	0.583333333333333	0.0445989936894031
Com_13239_pos	2-(3,4-Dihydroxyphenyl)-3-{[D-glucopyranosyl-(1->3)-(4xi)-6-deoxy-L-lyxo-hexopyranosyl-(1->6)-(4xi)-D-xylo-hexopyranosyl]oxy}-5-hydroxy-4-oxo-4H-chromen-7-yl D-glucopyranoside	C39 H50 O26	934.25542	6.98	Full match	No results	No results	13123.5693961	13718.7294852	12099.7351129	14243.6261287	14988.2497194	21698.0611315	23579.0003716	15627.1678434	18217.7300998	11061.8910223	12472.9867867	13593.783812	0.950497490864572	-0.0732452764533	0.797890562712956	0.527777777777778	0.221605298969803
Com_13243_pos	1,3-Dimethylurea	C3 H8 N2 O	88.06351	1.552	Full match	No results	No results	11490.4875176	16268.8837564	14977.3165671	16460.5671575	12024.9961283	22648.1823407	13577.9273462	13323.2018587	15409.9696961	20604.3491425	18757.262526	16704.1856239	0.954191859062714	-0.0676487172425	0.637596241274133	0.611111111111111	0.330162265341537
Com_13250_pos	hexahydro-2-oxo-1h-thieno(3,4-d)imidazole-4-pentanoic acid	C10 H16 N2 O3 S	244.08748	7.762	Full match	No results	No results	22220.4688254	24198.9929837	20977.2120907	19621.567171	16883.0519879	17465.9374253	15117.8952822	17162.6273658	19424.5863928	19838.1156152	20260.155329	15530.4372995	1.13074549619625	0.17727424967	0.147411306885996	0.75	0.496841967434215
Com_13262_pos	Trichostatin A	C17 H22 N2 O3	302.16207	10.838	Full match	No results	No results	22091.0358221	17904.0135636	18444.9101341	17231.8576754	19382.9596525	21929.7596763	18909.4260859	15820.6325887	19384.6580485	17243.8370759	15928.2990691	11749.8986592	1.18122348239333	0.240281942245	0.0747134477869473	0.777777777777778	0.691587248448883
Com_13265_pos	1-Oleoyl-rac-glycerol	C21 H40 O4	356.29095	15.427	Full match	No results	No results	17518.0617216	16128.9781443	16009.1722102	16170.0051533	13928.9494713	12524.964663	15948.2524713	14502.6476261	16467.1906198	15459.3857683	9967.84770624	13829.3197465	1.07085016132861	0.0987566251569	0.425498462961395	0.666666666666667	0.333909419455989
Com_13266_pos	(1S,2R,3S,5S,6S,16E,18E,20R,21S)-9-(6-O-Acetyl-4-O-carbamoyl-3-O-methyl-beta-L-glucopyranosyl)-11-chloro-12,21-dihydroxy-20-methoxy-2,5,16-trimethyl-6-[(methylcarbamoyl)oxy]-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18-pentaen-23-one	C38 H53 Cl N4 O15	840.31932	8.202	Full match	No results	No results	12970.5359738	16649.277834	16134.0420833	15516.0405316	12615.3230426	19010.1780473	16674.0337006	16694.2326798	13197.2879591	14397.5545336	18663.3229983	16639.8295684	0.964983953081963	-0.0514231431818	0.638947873177797	0.638888888888889	0.189066396516185
Com_13268_pos	8-Methyl-8-azabicyclo[3.2.1]octan-3-ol	C8 H15 N O	141.11523	11.796	Full match	Invalid mass	No results	10324.8068696	11627.773585	11048.669859	18544.1427349	13596.5607595	13304.358333	17735.8233439	19038.570491	19626.3711264	15122.4744769	19332.3742179	19606.3571521	0.710165784360391	-0.493772241601	0.00668157220495502	0.944444444444444	1.41996349783084
Com_13269_pos	5-tert-butyl 3-ethyl 1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate	C14 H21 N3 O4	295.15353	2.059	Full match	No results	No results	12716.2145515	21645.4556438	19281.4915565	13363.720065	22338.9997255	17327.0218044	19723.5306592	22016.0077932	13674.4991037	10919.0773922	13479.5575307	13358.1372265	1.14491763765796	0.195243818395	0.354264947235599	0.611111111111111	0.565680029053632
Com_13272_pos	(6R,7R)-1,2,3,13-Tetramethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxol-6-ol	C23 H28 O7	416.1847	11.939	Full match	No results	No results	6321.0622585	6717.68118468	5967.29994829	7214.06116997	22332.1339313	9153.56351414	6734.73772455	11849.1622828	9221.22629824	11716.9157122	4859.46829662	10321.8000515	1.05488683629723	0.0770882411415	0.924117923101077	0.638888888888889	0.276326449257969
Com_132_pos	(3S)-3-Methyl-5-[(1S,8aR)-2,5,5,8a-tetramethyl-4-oxo-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]pentanoic acid	C20 H32 O3	298.2496	13.941	No match	Invalid mass	No results	23980227.0432	26405208.7676	26795207.0989	28903778.5251	30304147.6582	31450139.9301	21654216.2347	23316919.634	24330120.89	24213602.0423	23172512.5021	24603064.722	1.18789858496356	0.248411673499	0.00700985685404815	0.916666666666667	0.684490644265892
Com_13301_pos	3-{[(E)-(8-Quinolinylmethylene)amino]oxy}butyl 4-fluorobenzoate	C21 H19 F N2 O3	366.13858	7.959	Full match	No results	No results	11182.5169629	13151.3299484	14278.9694324	13529.7955991	11136.7632501	11873.4112836	13232.2663639	13600.6353818	15370.8471326	16309.0134034	14796.8429281	15723.6505109	0.84409792574874	-0.244517715864	0.0111496268626212	0.916666666666667	0.677264488976982
Com_13313_pos	4-Phenyltoluene	C13 H12	168.09348	11.587	Full match	No results	No results	12557.4375824	13716.3684407	12143.3407702	11502.7448991	10866.4256423	8377.67118182	9903.18946695	11716.4042071	9705.49734126	14204.4322023	12558.1259112	11071.8727709	1.00006458426385	9.31723884732e-05	0.978197980496309	0.5	0.168874946149523
Com_13332_pos	(1S)-1-Isopropyl-4,7-dimethyl-1,2-dihydronaphthalene	C15 H20	200.15623	13.788	Full match	No results	No results	20570.7390024	18114.2335888	16824.4722785	15724.9166034	12262.5380951	12938.7435921	12611.5720458	10661.2512461	12211.637868	11035.5742703	11643.2873836	11730.6477314	1.37974194924204	0.464398467467	0.0111317006825704	0.972222222222222	1.22762168509991
Com_13333_pos	2-Methoxy-5-nitrophenol	C7 H7 N O4	169.03718	7.767	Full match	No results	No results	18789.6748324	17172.9564611	17197.5091731	18692.8178804	17348.5628746	16743.8286032	22246.3076764	21880.7028367	16446.9857061	19324.3932146	20298.349119	18355.3244681	0.893660954732795	-0.162200502518	0.0706823830337877	0.777777777777778	0.430020279219948
Com_13336_pos	2-Naphthaldehyde	C11 H8 O	156.05733	10.396	Full match	No results	No results	21639.621878	22111.8500008	16818.3955262	21801.7937772	17692.0061961	17850.5344369	20939.2403881	19019.3334695	17026.9876085	15142.2319976	14886.2040872	17998.7559498	1.12285601400228	0.167172940024	0.14756219652081	0.722222222222222	0.464937697709211
Com_13337_pos	3,4-Dihydroxymandelic acid	C8 H8 O5	184.03683	6.963	Full match	No results	No results	14624.3412035	15710.7787567	20684.4506691	17716.277381	17680.1905082	19389.4290425	19826.4528093	13432.7583848	19553.7910601	19486.7739284	19033.8192041	18318.3366569	0.964921142647349	-0.0515170507038	0.681984740205073	0.638888888888889	0.171909602936865
Com_13369_pos	Rabeprazole	C18 H21 N3 O3 S	359.13146	1.404	Full match	No results	No results	19316.9193427	21518.0416612	19479.8105184	18041.936458	12230.1658341	19052.8576477	18071.792088	15454.0769917	10767.3033637	21005.3479242	18820.0001483	12012.5250236	1.14052365546206	0.189696369722	0.310741664121165	0.722222222222222	0.576070244203682
Com_1336_pos	Aluminium hydroxide	H3 Al O3	77.98954	0.766	Full match	No results	No results	942131.867764	824551.786419	818651.773995	819206.902834	686402.674304	659434.268585	631462.204822	621824.282305	658364.066557	670227.107818	577353.306348	583690.3479	1.2691635418334	0.343877983907	0.00578223789980211	0.972222222222222	0.928533405906129
Com_13377_pos	Nicotinoyl azide	C6 H4 N4 O	148.03842	8.674	Full match	No results	No results	18942.1281492	19891.929716	19456.7902811	18540.8649948	19843.8705871	21628.1404161	18634.1435164	13344.4899132	18583.3289413	16762.6338029	17252.8478054	15669.9763146	1.1801173915257	0.238930378018	0.0189347633240911	0.944444444444444	0.678190400158795
Com_13382_pos	[11-(4-Carbamimidamidobutyl)-3-carbamoyl-20-(1H-indol-3-ylmethyl)-1,9,12,15,18,21-hexaoxodocosahydro-7H-pyrrolo[2,1-g][1,2,5,8,11,14,17,20]dithiahexaazacyclotricosin-17-yl]acetic acid	C35 H49 N11 O9 S2	831.31547	7.197	Full match	No results	No results	19210.7731031	15122.2820455	17878.6417105	15598.2398848	15364.0401569	18827.3944703	22442.6446315	14471.9635069	12773.8866632	17143.2690283	15105.088078	13862.6145148	1.06473840805162	0.0904990231613	0.441940933608905	0.75	0.299401306805925
Com_13384_pos	1,5-Diphenylcarbazide	C13 H14 N4 O	242.11557	6.544	Full match	No results	No results	19398.2182627	16505.0942099	19932.1886929	19271.1982258	20014.4579589	18936.1016463	15351.6230945	11943.1135702	16058.1647529	19923.7271669	15275.1663573	17474.1627145	1.18777528264533	0.24826191587	0.0478707751530314	0.861111111111111	0.721064766014844
Com_1338_pos	(2R,3R,4aR,4bS,7S,8aR)-3-Hydroxy-4a-methyl-7-(2-methyl-3-furyl)-8-oxo-1,2,3,4,4a,4b,5,6,7,8,8a,9-dodecahydro-2-phenanthrenyl 2,6-dideoxy-3-O-methyl-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-3-O-methyl-beta-L-lyxo-hexopyranosyl-(1->4)-2,6-dideoxy-3-O-methyl-beta-D-ribo-hexopyranoside	C41 H62 O13	762.42207	9.567	Full match	Invalid mass	No results	980885.602028	932272.957747	855416.335445	615973.863527	924077.449765	1056401.52685	790619.002289	863911.941634	982437.761845	968850.872194	899644.487201	936059.427325	0.985942216875182	-0.0204249978485	0.772366481727568	0.5	0.104044178752306
Com_13414_pos	(3S,6S,9S,12S,15R,20aS)-15-Benzyl-6-[(2S)-2-butanyl]-3-(hydroxymethyl)-5,11,12-trimethyl-9-{4-[(3-methyl-2-buten-1-yl)oxy]benzyl}dodecahydro-1H-pyrrolo[1,2-d][1,4,7,10,13,16]oxapentaazacyclooctadecine-1,4,7,10,13,16(15H)-hexone	C42 H57 N5 O9	775.41228	10.376	Full match	No results	No results	13690.7585011	9419.44072499	12239.9934477	12750.9575027	19352.8621334	13477.4134441	22199.3149617	14743.8323773	15388.8912366	13566.0120062	17221.1848674	11113.5070312	0.858846125282021	-0.219528420076	0.283082741262149	0.722222222222222	0.603053150675245
Com_13457_pos	folinic acid	C20 H23 N7 O7	473.16719	7.797	Full match	No results	No results	17480.0500835	15826.9975478	15945.5442236	16703.5568044	13785.9064036	14540.2453532	14715.4566213	20394.010369	15812.6132208	14007.128002	19651.8555099	14070.8163477	0.955707081796429	-0.06535958588	0.650943137409534	0.5	0.169394256245006
Com_13458_pos	Paramethadione	C7 H11 N O3	157.07356	13.414	Full match	No results	No results	16871.4664042	15735.8299585	14796.5338392	13190.6593817	19834.6419879	18315.3464245	18384.8465456	14294.0208712	12336.4046817	14446.6975876	13153.2303056	11885.5759329	1.16856297371884	0.224735482879	0.103202139901702	0.805555555555556	0.623557708871453
Com_13459_pos	Cinacalcet	C22 H22 F3 N	357.17118	5.925	Full match	No results	No results	10123.7953176	12717.5272801	17801.7656008	14505.9334199	17768.9503383	15746.3675156	21877.6876246	20971.0482108	13010.008955	15063.4701552	13279.7136866	15699.4428549	0.887518741259213	-0.17215051044	0.380986078944359	0.611111111111111	0.482386579204726
Com_1345_pos	cifostodine	C9 H12 N3 O7 P	305.04006	1.104	Full match	No results	No results	922963.213042	845487.442115	953933.234335	907486.293532	988027.523739	933052.84625	1042715.91977	961662.968562	948388.062634	896210.173733	1066596.39469	1035839.21809	0.932711407840345	-0.100497332013	0.0788912448419552	0.777777777777778	0.27301889341992
Com_13490_pos	4-Boronoanisole	C7 H9 B O3	152.06509	5.982	Full match	No results	No results	19379.3885977	17376.2262189	16166.528317	18682.8968479	18112.4697483	18481.2848896	16718.2614995	18720.9617282	19873.9655286	15600.2894482	15386.4841798	4784.27322534	1.18789814609751	0.248411140499	0.285622011092343	0.666666666666667	1.03133579150232
Com_13494_pos	Methyl (1S,2R,3S,5S)-3-hydroxy-5-[(2R)-3-hydroxy-1-methoxy-1-oxo-2-propanyl]-2-methylcyclopentanecarboxylate	C12 H20 O6	260.12502	8.978	Full match	No results	No results	18033.9022212	13589.5618617	16883.9533082	14466.2658828	14727.1158768	16667.4793292	18772.0613819	16789.5644595	16066.8582039	21258.098559	11060.2477213	16803.4908668	0.936654864848397	-0.0944105480671	0.623119386822664	0.638888888888889	0.2142589425726
Com_134_pos	4-O-(beta-L-Araf)-cis-L-Hyp	C10 H17 N O7	263.09957	1.042	Full match	No results	No results	9608331.94142	26005653.5011	26676581.1761	25953374.462	24971746.1091	25468283.1046	25858780.2166	25116672.1893	26484117.1668	24925797.4441	26699594.653	25766729.2055	0.895592224472385	-0.159086092114	0.365355859072733	0.555555555555556	0.727211763562899
Com_13500_pos	5,6,7,8-tetrahydrosarcinapterin	C35 H52 N7 O19 P	905.3071	5.76	Full match	No results	No results	8147.34688756	13129.7611851	11297.1864378	18650.175672	7586.52033623	15396.9195883	11388.5474313	17022.0892598	9004.75949902	9263.01904254	8042.99206397	11309.3435174	1.12383865384161	0.168434927008	0.604041472780078	0.555555555555556	0.441883330784928
Com_1350_pos	Ethyl maltol	C7 H8 O3	140.04706	1.174	Full match	No results	No results	441229.248714	439314.272914	416257.74062	465382.299588	369467.338907	404708.597961	310497.568683	305912.769264	390348.71254	366469.97362	335646.547565	370333.077448	1.21986771254414	0.286724704506	0.00373178593467462	0.944444444444444	0.791655438519589
Com_13520_pos	ENADENINE	C10 H13 N5	203.1164	8.326	Full match	No results	No results	11747.4084736	11631.9234023	11179.423627	10936.1892275	19905.3375644	14587.9458304	11774.1295914	18102.6657789	12670.8816027	17597.53016	14301.6222365	16513.9306579	0.879370709975436	-0.185456614733	0.271454353702366	0.75	0.565281467267468
Com_13528_pos	1-Methyl-3,4-dihydro-2H-pyrrolium	C5 H10 N	84.08118	0.82	Full match	No results	No results	10496.4793169	8089.11572094	11303.6829911	13509.9524716	11670.9256748	7838.37965348	12824.5058633	12123.2472689	10136.777465	10853.2737534	12117.9425332	8027.92781755	0.951952749497068	-0.0710381282428	0.627091674071683	0.583333333333333	0.229899911806094
Com_13532_pos	5'-O-beta-D-Glucosylpyridoxine	C14 H21 N O8	331.12565	1.559	Full match	No results	No results	13137.2836875	15451.4451213	18920.7461041	12189.2111743	14648.1049728	11440.2841373	12584.8171985	10934.8242459	15217.734583	12040.1911101	13320.5286191	9136.29009303	1.17140430962914	0.228239107285	0.160042655297441	0.722222222222222	0.627940749993786
Com_13536_pos	dihydrozeatin riboside	C15 H23 N5 O5	353.16966	5.946	Full match	No results	No results	14222.69362	12175.3550412	18599.4853344	17414.0040351	14650.8077862	17524.438381	16071.4844228	19137.7609004	11072.6272556	13607.6239381	9524.79134035	20562.0387829	1.05124078443643	0.0720931533402	0.600026827282621	0.555555555555556	0.322410559664199
Com_13538_pos	Tri-2,5-cyclohexadien-1-ylsilane	C18 H22 Si	266.14862	12.147	Full match	No results	No results	8645.6671197	8294.9314386	10303.4467232	9609.06149168	9678.04026485	12278.1304269	11378.3325512	15438.3650156	10362.395207	16407.6942914	14964.8779947	12792.4197036	0.722969317755707	-0.467993673245	0.00757576177791092	0.944444444444444	1.26467991379747
Com_13547_pos	2-(1,2-Dihydroxyethyl)-4-hydroxy-5-oxo-2,5-dihydrofuran-2-id-3-olate	C6 H6 O6	174.01808	1.173	Full match	No results	No results	18859.1831427	14453.4650628	14740.4408716	18963.6017015	19304.8732525	16122.6982488	15287.4684875	12977.0727034	16587.3142763	13496.755461	16269.0762438	12204.9507821	1.17992570479209	0.238696021704	0.0528698740131478	0.777777777777778	0.652497023543025
Com_1354_pos	Scopolin ¶«Ý¹ÝÐÜÕ	C16 H18 O9	354.0937	7.03	Partial match	Invalid mass	Full match	986905.800235	866470.705084	886242.440203	918977.722361	815627.741562	697106.440795	803615.992126	741384.361447	944149.813534	917401.453901	898369.51006	885033.930588	0.996411488886754	-0.00518643855913	0.925282151087581	0.5	0.116948064207037
Com_13553_pos	CYM5442	C23 H27 N3 O4	409.19881	7.791	Full match	No results	No results	19404.5467281	15591.4906686	14687.386034	18531.48655	14365.3238341	19380.8465191	15406.770056	16604.8843018	21419.0131482	12939.534321	15475.0390847	13639.9815198	1.06782052486756	0.0946691848138	0.460523813878055	0.638888888888889	0.281074086505207
Com_13558_pos	[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3S)-3-hydroxy-4-[[3-[2-(4-hydroxy-4-oxo-butanoyl)sulfanylethylamino]-3-oxo-propyl]amino]-2,2-dimethyl-4-oxo-butoxy]-oxido-phosphoryl]oxy-oxido-phosphoryl]oxymethyl]tetrahydrofuran-3-yl] hydrogen phosphate	C25 H37 N7 O19 P3 S	864.11296	11.397	Full match	No results	No results	3571.06609422	13765.4112913	9987.96440559	2616.4396012	7044.42423909	6533.44908371	6203.07447796	5215.1402854	3479.47621627	1448.10978398	1567.79123538	2051.30828446	2.17976318925996	1.12417140829	0.0529418056713391	0.861111111111111	3.1141423107535
Com_13559_pos	Cytosine	C4 H5 N3 O	111.04326	1.405	Full match	No results	No results	12830.1929917	13505.979833	11794.2783408	14700.2655333	14683.3065235	13995.2564995	16406.852683	17373.5070687	12536.5017768	13841.5489595	17806.1140173	11834.2283848	0.90768832637971	-0.139731091618	0.306573028380992	0.638888888888889	0.348070058181958
Com_1355_pos	Diacetoxyscirpenol	C19 H26 O7	366.17035	11.583	No match	Invalid mass	No results	796970.333227	779772.555191	895297.920571	888328.615937	874898.178211	947091.893681	982882.30529	940190.119973	1033965.49494	970743.214313	974338.822916	971387.736597	0.882327863822564	-0.180613249062	0.00674251661080298	0.972222222222222	0.505738191184592
Com_13582_pos	N-[5-({[3-({5-[(4-Cyanobenzoyl)amino]pentyl}carbamoyl)phenyl]sulfonyl}amino)pentyl]-3,5-bis(trifluoromethyl)benzamide	C34 H35 F6 N5 O5 S	739.22765	8.612	Full match	No results	No results	11879.3574369	16653.7992558	13964.8055715	19280.6790843	17382.5591637	19194.2238353	20577.9257878	11890.4788345	16497.8406975	17925.1417503	15405.9982444	14969.0293082	1.01119615366747	0.0160628809937	0.924890505246336	0.527777777777778	0.225639534753748
Com_1358_pos	Benzoxazolone	C7 H5 N O2	135.03177	0.999	Full match	No results	No results	406268.084726	574583.876014	230544.279611	1100420.99335	366661.945641	696122.576212	105219.997489	417130.145345	364333.472173	359309.172131	627291.157057	361643.278428	1.50993809614679	0.594489403714	0.245800667975344	0.722222222222222	1.67233678605082
Com_1359_pos	Isochamaejasmin	C30 H22 O10	542.12383	1.108	Full match	No results	No results	962016.654981	869655.770778	752945.823848	875924.023011	867002.869278	931093.936081	845171.940501	885087.135032	902488.907487	868681.63544	960680.652667	993828.578228	0.963837613135762	-0.0531379924756	0.394575129882991	0.611111111111111	0.151162994399767
Com_13614_pos	5-Acetylsalicylic acid 5-ÒÒõ£»ùË®ÑîËá	C9 H8 O4	180.06318	15.72	No match	Invalid mass	Invalid mass	13622.1229084	10806.8827559	12780.8398151	10846.9232243	14340.2789107	13634.1872372	13851.9463485	15695.9385989	14884.3073976	16808.9351277	12581.2312255	13551.133085	0.870186521104781	-0.200603424695	0.0598153950667002	0.777777777777778	0.556406635506799
Com_13621_pos	(3xi)-1-O-[(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E)-23-Carboxy-2,6,10,15,19-pentamethyl-2,4,6,8,10,12,14,16,18,20,22-tetracosaundecaenoyl]-2-O-(12-methyltridecanoyl)-D-erythro-pentopyranose	C49 H70 O9	802.5017	15.438	Full match	No results	No results	15476.3381128	14755.5288706	13786.4554255	9787.6400694	14487.9483766	9756.5914531	20782.2625628	18401.9888783	19219.6375619	11134.0082967	15269.0374428	10454.2253736	0.819331847448379	-0.287480201383	0.244269347911689	0.75	0.779438230402338
Com_13628_pos	2-(Diethoxymethyl)furan	C9 H14 O3	170.09364	5.292	Full match	No results	No results	19665.1707677	16788.8955711	19951.1557272	18891.0105465	18722.7095291	19958.3206826	11231.4730575	13186.8007956	13605.6982061	13369.2413012	15805.4022083	12866.8846542	1.4235502495693	0.509493419336	0.000120115866211258	1	1.41100034717105
Com_13638_pos	Diethyl (3-oxo-2-hexanyl)malonate	C13 H22 O5	258.14589	9.672	Full match	No results	No results	18449.4641441	15720.0147256	18061.7034132	19447.54569	17154.3634363	17867.4663166	17824.5258384	20959.7924725	18099.0776788	14660.827622	14315.3515828	12096.2053135	1.08927270215652	0.1233651816	0.290463079882713	0.666666666666667	0.394832273425741
Com_13648_pos	13-hydroxypalitantin	C14 H22 O5	270.14677	5.429	Full match	No results	No results	16329.8939945	18615.2611993	19330.1317303	17798.1965308	16717.5778978	17335.654163	14692.3027059	20899.6414312	16100.4036123	16643.7391982	13578.0354274	16392.4074516	1.07954899540136	0.110428721655	0.238655601996548	0.777777777777778	0.332073900564652
Com_13662_pos	2-Quinolinecarboxylic acid	C10 H7 N O2	173.04744	2.153	Full match	No results	No results	14580.1229343	13073.5321327	15280.6961734	16838.6749723	13534.8176069	15523.5669907	9692.24155762	15280.7863008	19610.9091639	20224.5281505	16897.6139594	14020.1436395	0.92797363395543	-0.107844279515	0.682154405294296	0.666666666666667	0.200229164826583
Com_13663_pos	3-O-(3-Methylbutanoyl)-beta-D-fructofuranosyl 3-O-decanoyl-4-O-(3-methylbutanoyl)-alpha-D-glucopyranoside	C32 H56 O14	664.36984	10.864	Full match	No results	No results	16947.3971222	16281.0141223	17169.3454794	20988.3012593	15798.6442635	17045.8435549	16239.1402925	17574.7429183	14275.6076659	14884.1044352	10273.0354505	16140.7633523	1.1660541940383	0.221634841414	0.101294488422175	0.805555555555556	0.646235992254363
Com_13674_pos	1-Mesitylethanethiol	C11 H16 S	180.09752	10.17	Full match	No results	No results	11522.2929104	13642.3115871	13266.191152	11533.4638023	14510.7983524	16120.0701957	14247.9280458	13960.4829605	13030.1845226	13669.0501476	13423.4860222	15406.3384389	0.962473882569698	-0.0551807022427	0.477191889371193	0.611111111111111	0.203888229927089
Com_13676_pos	N-[(2R)-2-({N-[(2S)-2-Hydroxypropanoyl]-L-valyl}oxy)-3-methylbutanoyl]-D-valine	C18 H32 N2 O7	388.21951	7.696	Full match	No results	No results	13333.5856979	21053.6473256	17931.4199399	19216.0124808	12242.8336733	18174.881206	16969.434901	19559.1363202	15039.0094789	11153.5768401	12512.8181727	14179.9211728	1.1402296944269	0.189324478452	0.30843517393721	0.666666666666667	0.515486594191322
Com_13695_pos	S-{1-[5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} (9E,12E)-9,12-hexadecadienethioate	C37 H62 N7 O17 P3 S	1001.31012	6.719	Full match	No results	No results	9840.6852162	9540.509134	9139.49233591	11802.0681879	5550.31896573	15261.7402424	18670.9280471	8990.63234706	20602.1305421	11562.6414403	9835.09571588	8533.32235332	0.781827600109119	-0.355077579283	0.298189245279885	0.583333333333333	0.899951411846344
Com_136_pos	D-Serine	C3 H7 N O3	105.04238	0.986	Full match	Full match	No results	3513634.93649	3214684.19168	3455032.89998	3486635.90196	3160345.64635	3282519.66217	4655561.81805	4667242.7535	4581804.23795	4548020.5706	4709052.31082	4301073.47551	0.732368370061268	-0.449358610335	2.32656538452187e-07	1	1.23524406440898
Com_13722_pos	1-Acetyl-3-allyl-3-methyl-2-piperidinone	C11 H17 N O2	195.12544	7.826	Full match	No results	No results	14042.4238454	16840.3402417	17780.5226752	17646.4463311	12670.2291587	15330.0502889	14868.2611603	20466.4935453	12542.9657658	15078.6848375	17939.9354829	16180.9031679	0.971494540781887	-0.041722206137	0.786654789053764	0.472222222222222	0.0974031097134175
Com_13761_pos	Cycloheptene	C7 H12	96.09382	0.524	Full match	No results	No results	8182.76836498	12400.3427466	9156.23806319	11367.6148058	5434.63865408	6894.23961367	15502.0418158	15577.4523523	10006.0060028	7581.71612575	14099.5062226	9531.99455046	0.73909806998093	-0.436162288448	0.113901396667366	0.777777777777778	1.21861574901127
Com_13763_pos	2-(2-Isopropoxy-2-oxoethyl)-5-nitrobenzoic acid	C12 H13 N O6	267.07389	5.625	Full match	No results	No results	14456.8443649	13706.2578192	13358.2504935	9331.43747433	12944.8942701	12281.9247604	16706.8103348	13705.1338942	15335.7177964	15262.0224083	15235.0399909	14059.5339373	0.842480859291665	-0.24728418547	0.0374322615081735	0.916666666666667	0.721472139704493
Com_1377_pos	trimethadione	C6 H9 N O3	143.05791	1.102	Full match	No results	No results	942837.035922	934192.971346	593647.424293	942571.538288	749976.622994	643038.323312	914145.204611	1023820.69881	842320.398718	1040723.39001	983659.457778	912354.899618	0.840693317800109	-0.250348488915	0.0810850366428742	0.75	0.756493647994579
Com_13784_pos	hydrobenzoin	C14 H14 O2	214.09867	8.822	Full match	No results	No results	1446.31267238	1846.68623446	19961.5834657	1466.7295894	1511.93273872	1823.69014127	3061.75719782	1945.259035	1882.75225972	1641.7657895	1652.72315801	2417.62267238	2.2264086462984	1.15471841653	0.694712964002183	0.722222222222222	0.74080531644648
Com_1378_pos	Aminohippuric acid	C9 H10 N2 O3	194.06882	3.185	Full match	No results	No results	979016.797684	1019773.29228	984048.884587	671691.207574	551351.048252	1015661.98211	865796.64728	583842.479126	614784.077	833046.336864	829909.435402	931031.424572	1.12088518697569	0.164638509487	0.463960113498661	0.722222222222222	0.40950987698181
Com_13792_pos	Hendecanoic Acid	C17 H32 O2	268.23944	15.786	Full match	No results	No results	18790.1944587	17746.9023019	14600.2627937	14646.398791	10939.5612015	9837.34967189	11639.7233695	11135.2136936	12267.8800396	13038.0677938	11450.6029876	11215.2197499	1.22352929363868	0.291048642718	0.157633513085193	0.666666666666667	0.746580029150174
Com_137_pos	(1R,4R,5S,6S,7R,10R,11S,12S)-1,7-Bis(hydroxymethyl)-2,8,13,14-tetraoxatricyclo[8.2.1.1~4,7~]tetradecane-5,6,11,12-tetrol	C12 H20 O10	324.10439	1.082	Full match	Invalid mass	No results	26678717.4085	12113459.3029	24891687.7619	27176314.3967	25469842.7492	25234260.3883	13448750.5871	28008197.2837	27126960.5284	26610305.7418	25633574.0928	25221233.5503	0.969292914654165	-0.0449953893492	0.831506215976174	0.611111111111111	0.171442032628625
Com_13800_pos	(3S,6R,9S,12R,18R)-3,9-Dibenzyl-6,12,15,18-tetraisopropyl-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone	C41 H57 N3 O9	735.40618	13.052	Full match	No results	No results	18000.7234254	5301.64222444	6474.37249254	9315.91847108	4868.04703442	5365.6287341	3637.29864827	19927.4672279	3676.47985782	9141.24514412	2791.12550965	7872.56419611	1.04846624677736	0.0682804175711	0.649468269598538	0.611111111111111	0.799358975960467
Com_1380_pos	N-Acetyl-L-leucine	C8 H15 N O3	173.10487	8.417	Full match	Full match	No results	665200.046448	714024.840094	754799.063743	819932.482661	812993.955256	833861.835236	841743.305231	824217.424796	852325.400647	840025.950519	823511.522229	861733.464826	0.91221575590027	-0.132553006074	0.0484108334282157	0.944444444444444	0.388085919100759
Com_13830_pos	UV Absorber-4	C14 H20 O	204.15097	13.985	Full match	No results	No results	20128.0666073	15862.6845212	14255.7173971	13897.0067178	16890.666024	11694.8352182	11803.1581824	15789.0424067	16459.5268299	16331.9587464	12678.6126946	15721.5744807	1.04443490688631	0.0627225810229	0.70565205244325	0.444444444444444	0.242973695075924
Com_1383_pos	Myristamide	C14 H29 N O	227.22418	14.207	Full match	No results	No results	777018.756739	553507.207685	423764.836254	351202.366766	340012.12321	311248.434125	400210.248264	643902.669503	406825.051323	441602.726999	527019.428793	494511.166801	0.946014509887594	-0.080065783223	0.567601486737308	0.638888888888889	0.57114117072457
Com_1385_pos	Ethyl 2-(4-biphenylyl)-2-[(trifluoromethyl)sulfanyl]-4-pentenoate	C20 H19 F3 O2 S	380.10693	7.331	Full match	No results	No results	788481.150298	771085.872975	769147.325751	832537.528046	737848.868423	762138.97888	857449.775104	849686.337328	857889.091391	852573.610064	834325.474603	821028.675565	0.918841502651564	-0.122112072393	0.00228387711533588	0.972222222222222	0.337562404343415
Com_13863_pos	Tanaproget	C16 H15 N3 O S	297.09366	1.225	Full match	No results	No results	15169.1472919	11408.3327273	9314.43068259	11284.727193	12114.4944977	11432.4029939	17948.6309628	13316.3689248	17321.114963	16425.8421436	8360.7046427	10081.6617327	0.84745202562091	-0.238796395497	0.370642632484718	0.666666666666667	0.562917373574743
Com_13872_pos	Maleamic acid	C4 H5 N O3	115.02675	4.691	Full match	No results	No results	14869.5267644	14913.6040093	12161.0503069	13941.9872888	15113.4208461	12898.5755078	18287.8565008	16137.2026526	16588.8251502	14538.0366896	14248.0938128	18320.854264	0.855049140091152	-0.225920760119	0.0227186359079558	0.833333333333333	0.615290273768353
Com_1387_pos	2,3-dihydroxy-2,3-dihydrobenzoic acid	C7 H8 O4	156.04196	1.036	Full match	No results	No results	719717.618615	822382.155437	738565.436801	670376.386048	634470.550077	735037.950141	732718.629504	777300.782476	666335.697864	821745.800482	546703.278658	733654.330977	1.00983802389614	0.0141239059851	0.836203358277826	0.472222222222222	0.0768851052704875
Com_13883_pos	p-Toluidine	C7 H9 N	107.07331	2.043	Full match	No results	No results	14685.0286872	15938.6805756	9344.11211707	13183.8785293	12694.7971154	12358.9104183	11333.8773028	12760.554581	15902.5123815	14634.8311252	10059.5339798	13376.2340627	1.00176595808972	0.00254549202329	0.998529228268065	0.5	0.0668512408540872
Com_13894_pos	Phenyl{[6-O-(3,4,5-trihydroxybenzoyl)-L-erythro-hexopyranosyl]oxy}acetonitrile	C21 H21 N O10	447.11498	9.146	Full match	No results	No results	11642.5036277	15490.5513665	15405.6420971	15875.3388275	12109.1452267	12876.4909827	11203.680202	19316.6230412	15264.4109666	17587.7492649	16223.7677921	10941.468409	0.921159610050177	-0.118476940007	0.562218842124785	0.583333333333333	0.26807483250424
Com_13907_pos	trans-N-p-coumaroyl tyramine	C17 H17 N O3	283.11992	7.668	Full match	No results	No results	12291.7864469	16203.2892904	13664.3484243	13870.0881906	15576.3494351	13202.6310123	12007.6715635	12933.2886682	16068.7472792	12794.6663387	11756.8329802	13586.7214677	1.07151879554981	0.0996571566021	0.288012599169079	0.75	0.277820716458294
Com_13927_pos	4-(D-Galactopyranosyloxy)-3-heptyl-5-methoxyphenyl D-allopyranoside	C26 H42 O13	562.2647	8.193	Full match	No results	No results	17352.9842286	19428.0779664	13445.3423303	13319.6273493	13049.1097172	15711.2969103	13247.6414598	14429.4177821	12590.867135	10287.6192525	13203.5972343	9300.9896597	1.2634310302207	0.337346910761	0.0355530549067943	0.861111111111111	0.929235701210081
Com_13931_pos	Nefazodone	C25 H32 Cl N5 O2	469.22344	6.37	Full match	No results	No results	9291.63933957	11414.2575456	6751.18562082	12081.4270577	7450.18920685	9965.71639743	9285.3433461	10866.3700281	9418.091212	8355.44442603	12202.4340214	9424.62886306	0.956376223760603	-0.0643498308866	0.605443369489446	0.444444444444444	0.235978352766485
Com_13935_pos	2,3-Di-O-acetyl-1,5-anhydro-4-deoxypent-4-enitol	C9 H12 O5	200.06779	9.981	Full match	No results	No results	7201.75162386	7517.16317045	8736.49370445	6626.91055242	10515.3777321	12230.9822025	18800.2332923	18482.6730809	13225.6336704	10152.6279771	12668.3644552	9285.87860075	0.639453078999582	-0.645089592197	0.0189147161305844	0.888888888888889	1.72249543921457
Com_1394_pos	p-cymene	C10 H14	134.10922	11.89	Full match	Invalid mass	No results	720722.597221	577558.559073	814071.435679	749020.144151	807730.807914	824240.873726	804252.419464	895713.240191	886726.837411	847235.169551	888366.056607	944836.804969	0.853091525587374	-0.22922756269	0.0289676162148314	0.916666666666667	0.654810251209497
Com_13953_pos	S-{1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} 4-[(3R,7R,9S,12S,14S)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanethioate	C45 H74 N7 O20 P3 S	1157.39029	7.05	Full match	No results	No results	7065.61249395	9768.40114771	7878.26518852	5300.66196884	7369.14690117	11925.7755233	10784.8748634	11458.6619985	17514.4895255	9764.83614742	11742.8356831	9359.47282235	0.698162744205957	-0.518364721932	0.031119879150428	0.805555555555556	1.46036888576066
Com_13956_pos	(4R,5S)-4-Hydroxy-5-[(1S,2R,3R)-1,2,3-trihydroxy-3-phenylpropyl]dihydro-2(3H)-furanone	C13 H16 O6	268.09378	8.008	Full match	No results	No results	11560.7980114	11052.0577736	11404.9546768	11881.7863549	8395.83284326	12287.2312325	13262.661919	12542.379498	10431.0104564	11275.5070614	8366.61541746	10712.0905915	0.999885808363934	-0.000164753113956	0.972415109649795	0.555555555555556	0.0302747491730257
Com_13961_pos	THREO-SPHINGOSINE, (-)-	C18 H37 N O2	299.28105	12.292	Full match	No results	No results	8884.92390174	13265.9735938	10531.9649849	9966.27040058	6648.86085278	12526.3952378	8386.05614757	8808.52541797	8166.83454956	10413.2387514	8680.03049934	7087.01238753	1.19950237703526	0.262436016601	0.19361682702658	0.777777777777778	0.647346483298691
Com_13969_pos	Cetrorelix	C70 H92 Cl N17 O14	1429.66701	10.019	Full match	No results	No results	15060.2569536	14264.1200968	15999.856645	9214.83659328	11309.7530895	17895.9139698	9369.9253596	16052.6061526	11760.379414	13753.992659	10984.6092689	11488.4796847	1.14078117231408	0.190022076557	0.353800021274972	0.638888888888889	0.487597612363672
Com_1396_pos	5-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-3-phenyl-4,5,7,8-tetrahydro-1H-2-benzoxecine-1,6(3H)-dione	C25 H32 O4 Si	424.20578	13.899	Full match	No results	No results	524198.368694	594197.106999	545558.376126	584405.030868	585434.379664	594250.984196	699150.2628	645433.620157	760922.072074	760720.450957	761220.370487	824238.144181	0.770055452631145	-0.376965755112	0.000178754197124692	1	1.02645613459525
Com_13972_pos	7-Deoxypancratistatin	C14 H15 N O7	309.08343	5.911	Full match	No results	No results	4066.22003929	4795.67696906	3966.27241865	4144.22064707	4486.38788514	3825.853079	2875.32241929	5118.08299767	4575.76132714	3316.96684562	4066.21387086	4196.81433948	1.04701899169632	0.0662876113018	0.533445044437181	0.472222222222222	0.242968582155399
Com_13993_pos	D-Gluconic acid	C6 H12 O7	196.05789	0.533	Full match	No results	No results	12837.9217681	18985.0612292	12498.1994281	14520.7500517	8413.92624664	12632.886895	12212.1206822	12753.4066702	12763.3894863	14863.9973976	11298.6230685	12323.439313	1.04820271768058	0.0679177545762	0.851242408010771	0.611111111111111	0.126295847140207
Com_14002_pos	2,4,6-Trimethylphenol	C9 H12 O	136.08856	2.054	Full match	No results	No results	12132.441989	16328.0837766	16026.6523156	13091.9230705	15850.939674	15534.3553206	11987.2868955	15058.8632385	12570.721546	12506.8391137	9924.67538273	12022.8508549	1.20106534887045	0.264314648901	0.0328843794922176	0.888888888888889	0.731268303514301
Com_1400_pos	Imidazolelactate	C6 H8 N2 O3	156.05318	1.203	Full match	No results	No results	705446.023417	1008731.54388	669224.027532	719416.959248	645231.94466	985463.955747	813102.348367	903522.693535	866327.50124	695789.828129	597376.162805	605790.682032	1.05613795957128	0.0787983011634	0.65045551625024	0.388888888888889	0.204569538253349
Com_1401_pos	disofenin	C18 H26 N2 O5	350.18282	5.82	Full match	Invalid mass	No results	854830.44639	793362.586239	776261.338837	669375.008002	766237.249171	939730.805979	792462.562675	805274.390306	829260.134775	813619.882727	702078.871538	731981.385843	1.02676552853921	0.0381067664327	0.682141638671525	0.472222222222222	0.0905351251425889
Com_14021_pos	Caffeine	C8 H10 N4 O2	194.07943	5.239	Full match	No results	No results	13799.2967507	15799.5002105	17711.0416519	14782.841518	13286.1458097	11989.6707416	16922.0920298	13543.3936363	11348.5464173	14046.5365252	13121.8866144	11354.6736743	1.08752326454296	0.121046263749	0.326044310322193	0.694444444444444	0.349502661273653
Com_14024_pos	(6R)-5-Acetamido-4-O-acetyl-3,5-dideoxy-6-[(1R)-1,2,3-trihydroxypropyl]-alpha-L-threo-hex-2-ulopyranosonic acid	C13 H21 N O10	351.11489	1.491	Full match	No results	No results	7678.28730609	6373.96379849	7923.52239658	11775.4839146	9586.43342936	8505.80055724	9808.0203639	8126.50649585	10136.1972091	11241.1181578	8032.83262996	17633.1307572	0.797864607963023	-0.325784142916	0.188882883658233	0.75	0.832291873728126
Com_14042_pos	2-Benzimidazolinone	C7 H6 N2 O	134.04781	0.699	Full match	No results	No results	15279.5745816	12357.2039064	9514.32931441	13697.5071207	13096.1475308	10016.4530219	15925.7166177	17354.3872304	15800.8922906	17848.2084174	10306.6515327	13462.1634118	0.815466709009238	-0.294302113999	0.103865350050672	0.833333333333333	0.813203302230653
Com_14052_pos	S(8)-(2-methylpropanoyl)dihydrolipoamide	C12 H23 N O2 S2	277.11574	9.218	Full match	No results	No results	13984.1743818	14136.7022213	14474.6678178	14088.0615402	11291.751712	15702.7305125	18060.9423166	13175.4971486	17534.6583493	12439.9836584	17748.3969138	12721.2843361	0.912711518757797	-0.131769156062	0.369731707275735	0.583333333333333	0.325908722890187
Com_14061_pos	5-(Dimethylsulfamoyl)-N-(5-methyl-1,3-thiazol-2-yl)-2-(1-pyrrolidinyl)benzamide	C17 H22 N4 O3 S2	394.1137	7.686	Full match	No results	No results	11222.3391294	10546.7217111	14759.6350434	10350.1273134	14626.4950534	11576.6023243	11239.6124693	11963.0789962	18255.3379621	10469.994911	11795.3534727	15677.1041049	0.920421624797332	-0.119633215605	0.520491382793098	0.666666666666667	0.289775514748856
Com_14063_pos	Mangostin	C24 H26 O6	410.17204	8.835	Full match	No results	No results	10758.8762862	14016.5048913	11977.7347878	11657.9130085	16053.2037502	14227.8421033	16361.4637364	13524.237019	16732.1787288	17176.3102347	9821.22913865	14625.5642122	0.891786016992784	-0.165230516197	0.336662873727519	0.722222222222222	0.428531037055219
Com_14067_pos	(2E)-3-Phenyl-1-(2-thienyl)-2-propen-1-one	C13 H10 O S	214.04498	0.921	Full match	No results	No results	5590.52994742	5914.22038869	7503.12295476	8450.32640665	9855.58522364	10354.2998229	10524.6842396	9180.51939642	14110.5367974	13432.6317015	11610.2587048	16278.319655	0.63441601542519	-0.656498903475	0.00680758290713165	0.944444444444444	1.8534613929008
Com_14068_pos	4-{4-[(4'-Chloro-2-biphenylyl)methyl]-1-piperazinyl}-N-[(4-{[4-(dimethylamino)-1-(phenylsulfanyl)-2-butanyl]amino}-3-nitrophenyl)sulfonyl]benzamide	C42 H45 Cl N6 O5 S2	812.25443	6.167	Full match	No results	No results	16856.7810458	18526.1970246	15993.6530974	14782.4118762	12088.5659551	16163.408039	15496.6388844	12897.8197989	13865.1385953	16668.7659755	17294.962419	14403.6967993	1.04175349098391	0.0590139346138	0.626618283464684	0.611111111111111	0.160944727229761
Com_1407_pos	Ethanal tetramer	C8 H16 O4	176.10449	9.761	Full match	Invalid mass	No results	548133.282065	574318.708942	601488.769314	677297.697813	644647.131997	690583.503198	511472.591825	729948.036824	632809.562702	692344.631372	711157.934088	747030.027618	0.928370016683878	-0.107228165785	0.337522835578167	0.75	0.300256778002887
Com_140_pos	4-Amino-3-[(1-carboxyvinyl)oxy]-1,5-cyclohexadiene-1-carboxylic acid	C10 H11 N O5	225.06311	1.419	Full match	Invalid mass	No results	20764623.9492	26505061.3628	22348110.1948	25574229.9357	22623731.3547	24990489.474	16914242.0541	17324084.0091	26589703.8331	24655118.6093	24611519.8364	23349656.7373	1.07015600840528	0.0978211294733	0.398547276050882	0.416666666666667	0.327774254011397
Com_14104_pos	2-(4-Ethylbenzyl)furan	C13 H14 O	186.10409	7.102	Full match	No results	No results	17502.4061425	13519.122677	17918.327615	12426.7857613	11397.7630482	13435.2508224	10502.2292787	15469.8717676	11846.2849103	12774.0340149	11518.7159808	14025.0995697	1.13217649224977	0.179098873935	0.241910794660587	0.666666666666667	0.489226465211654
Com_14108_pos	L-(-)-Threonine	C4 H9 N O3	119.05845	11.633	Full match	No results	No results	9801.34535573	10857.4351758	9509.8133439	10360.2696236	8963.4147503	9813.06144265	13354.9233029	14081.8946033	14250.2689608	12410.7299373	11852.7604849	17138.2939702	0.713757917192438	-0.486493251566	0.000659510275719965	1	1.31328848179173
Com_14124_pos	Diethyl ethylidenemalonate	C9 H14 O4	186.08864	0.589	Full match	No results	No results	7987.3440052	5773.30681172	8134.25386785	18058.6666046	9277.60100495	6771.30620801	11076.7975291	10625.814635	10002.5096609	7510.2736061	9932.10758207	11902.3797705	0.91732327645533	-0.124497847274	0.41917615244556	0.75	0.602644604066373
Com_14131_pos	Ciclopirox	C12 H17 N O2	207.12492	9.108	Full match	No results	No results	15571.7219318	14371.2391033	13541.0963108	14796.549248	13746.5911933	15701.1471148	14363.6408359	14832.378181	17867.7421284	13787.1970205	15135.3644551	16850.5949709	0.944972616257444	-0.0816555718626	0.288112965758485	0.666666666666667	0.213771442973028
Com_14137_pos	3,3-Diethyl-1-oxa-4-azaspiro[4.5]decane	C12 H23 N O	197.17797	15.867	Full match	No results	No results	11439.9095249	18114.2826632	11048.5216146	11142.7980956	9223.83620267	11245.0083848	10157.6536218	9024.63248096	10457.9985566	12233.4286343	11014.6502189	12010.0960269	1.11272836055318	0.154101444689	0.41562731353906	0.638888888888889	0.356821387072659
Com_1413_pos	Istradefylline	C20 H24 N4 O4	384.1809	11.583	Full match	No results	No results	739631.020876	755821.47208	836870.638569	833162.993059	835744.520858	881466.440345	924937.796554	900718.756114	979804.029401	935176.682211	920990.02739	917602.993682	0.87515604053955	-0.192387822123	0.00313189146562092	1	0.536254447232435
Com_14153_pos	lobechidine A	C14 H27 N O3	257.19799	12.136	Full match	No results	No results	8252.80323753	10156.858304	9425.15068087	9869.15010457	9248.3880389	9162.635359	9835.65146142	11061.1062893	12331.0845028	13379.539122	11335.1736942	10552.0624171	0.819261246851519	-0.287604521608	0.00562064853277639	0.944444444444444	0.776602922615617
Com_14155_pos	5-Nitro-o-toluidine	C7 H8 N2 O2	152.05826	6.857	Full match	No results	No results	10836.450835	13523.9407042	9725.91714439	12295.7040857	12121.6427351	10998.5258421	10761.330825	13634.5158878	13766.5152208	17190.5620222	6999.27552259	15736.3802254	0.890042841221208	-0.168053314617	0.580906474754808	0.694444444444444	0.324866172858517
Com_14198_pos	MIA	C9 H7 N O3	177.04205	2.589	Full match	No results	No results	4467.31783592	9291.27646598	7890.60421681	12122.6595281	7192.35226246	8168.83834165	7913.5141841	8369.99527133	9399.47302521	9650.15119093	9068.38345427	9130.92836516	0.917818123201197	-0.123719800455	0.399007831298206	0.694444444444444	0.552846122944031
Com_1419_pos	Diethyl phthalate	C12 H14 O4	222.08845	11.466	Full match	Full match	No results	545028.130738	571370.025461	649487.236753	640947.268055	672677.349011	682590.070451	783597.617348	774666.891206	758807.145893	795197.348262	849868.636697	820751.631396	0.786574780945779	-0.346344163358	0.000610667605548877	1	0.963001037287846
Com_14204_pos	N,N'-(2,2-Dimethyl-1,3-propanediyl)bis[2-(5-methyl-2-furyl)-4-quinolinecarboxamide]	C35 H32 N4 O4	572.24276	9.231	Full match	No results	No results	10713.427941	12512.9673676	11657.1609968	11711.0213207	9627.84976225	12354.3742552	13299.0554746	13973.3592801	15360.1364602	11157.2929221	16009.2985453	11893.9662468	0.839444140913606	-0.25249376771	0.0381878785576475	0.833333333333333	0.675254811101892
Com_14205_pos	(6R,7E)-6-Methyl-8-[(1S,4Z,6Z,8E,10R,12R,14R,16S,17E,20R,21R,22S,24R,25S,26S,27E,31E,34S,36S,40R)-22,25,26-trihydroxy-21,40-dimethyl-3-oxo-2,11,15,35,39-pentaoxapentacyclo[32.2.2.1~12,16~.1~20,24~.0~10,14~]tetraconta-4,6,8,17,27,31,37-heptaen-36-yl]-7-nonenoic acid	C47 H66 O11	806.45683	10.74	Full match	No results	No results	2577.18129143	772.497873874	1844.75602252	807.796603507	1685.89446243	1073.19417628	1066.16480145	861.149438016	17297.3590931	1989.88796307	1551.04706373	1171.86456601	0.366008578155013	-1.45005063349	0.449963308900166	0.416666666666667	1.62868789389129
Com_14207_pos	Ethyl Butylacetylaminopropionate	C11 H21 N O3	215.15138	10.367	Full match	No results	No results	11439.2156611	17561.7153362	10922.4244628	9496.7637093	9912.87118585	9467.94351223	15678.5368362	8284.5239092	11161.9970872	12035.6651088	8374.85396767	11423.4383851	1.02750814905533	0.0391498358097	0.851152147430934	0.5	0.189777310773927
Com_1420_pos	Linamarin	C10 H17 N O6	247.10475	8.359	Full match	No results	No results	631886.554593	626320.111444	825754.86429	730338.034022	697653.513889	687599.837367	640626.694231	739455.481262	702013.779767	673303.206399	715788.399854	663220.743363	1.01575669501538	0.0225548736349	0.799193982515248	0.472222222222222	0.057607363390658
Com_14213_pos	2-Ethyl-4-oxo-4-(2-thienyl)butanal	C10 H12 O2 S	196.05609	1.502	Full match	No results	No results	17616.1322093	9371.68216619	12499.9609158	13818.1251524	14752.4627741	8626.2227949	12565.1167397	9256.92919705	10467.5311903	12828.2119885	14627.7583374	11649.5084748	1.07408818462574	0.103112446116	0.700962203692045	0.583333333333333	0.252164372675429
Com_14229_pos	(2R,3S)-3-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid	C9 H15 N O3	185.10474	12.169	Full match	No results	No results	7397.93826407	10121.4252753	9592.38700333	10773.4521337	9536.0249372	10140.3137889	12868.7326117	12881.1426124	12432.6362539	9329.30905155	12733.760775	12173.7969397	0.794836172279211	-0.331270565052	0.0111622611572693	0.861111111111111	0.915324797134167
Com_14249_pos	1,12-benzoperylene	C22 H12	276.09492	5.577	Full match	No results	No results	3995.10922593	3173.04228616	2515.78929538	4032.29606345	3810.51624173	4708.25480642	4657.05172052	4386.20351134	3827.78933555	3597.5845717	5416.84872492	3340.07021062	0.881447961141217	-0.18205269655	0.283478254588009	0.638888888888889	0.533240182222179
Com_1424_pos	1-Cyclohexenecarboxylic Acid	C7 H10 O2	126.06789	0.622	Full match	Invalid mass	No results	799826.968681	790553.931948	770811.9654	814780.742055	721946.617597	794600.560611	825393.922375	909422.774869	775037.84173	797560.584716	827108.461786	744157.755699	0.961842034380921	-0.0561281186968	0.285432857297845	0.694444444444444	0.150422770992291
Com_14258_pos	Lauryl sultaine	C17 H37 N O3 S	335.25095	14.389	Full match	No results	No results	11925.7994461	11527.570166	11283.2325933	9020.14535467	8783.16923377	9172.84179529	9847.35794016	7279.87037243	8096.03851823	8218.81114951	10862.6396036	7584.5098462	1.18931735247413	0.250133729172	0.0679196043468576	0.833333333333333	0.70500221021945
Com_14263_pos	4-Nitrophenyl benzyl(2-{2-[2-(2-propyn-1-yloxy)ethoxy]ethoxy}ethyl)carbamate	C23 H26 N2 O7	442.17266	7.98	Full match	No results	No results	12380.4968099	13780.721617	11781.1500099	10443.2895418	10074.3581409	12723.2980013	10440.840978	16797.0066656	12397.146862	9565.18609584	10016.9240011	11779.3993433	1.0026312587885	0.003791118483	0.878376620346746	0.638888888888889	0.0931622229165659
Com_14271_pos	(2S,4R,4aR,4bR,6aS,8aR,11aR,15bS,15cS,17aS)-4-Hydroxy-2-(2-hydroxy-2-propanyl)-4a,9,9,11,11,15b,15c-heptamethyl-3,4,4a,5,6,6a,7,8,8a,9,11,11a,15,15b,15c,16,17,17a-octadecahydro-2H-[2]benzofuro[5,6-e]chromeno[5',6':6,7]indeno[1,2-b]indol-12(4bH)-one	C38 H53 N O5	603.39509	9.209	Full match	No results	No results	9306.40738859	12554.6233964	8881.32439569	8873.93307645	12935.1344953	11247.3407601	11130.4993556	12103.1207331	9322.44514052	14500.1549492	11445.264297	11130.0575914	0.916233672540345	-0.126212510514	0.343970822625504	0.638888888888889	0.365499841333257
Com_14284_pos	N-Allyl-3-{[3-({3-[(2Z)-16-{2-[2-(2-azidoethoxy)ethoxy]ethyl}-15,27,39-trioxo-28-(2-phenylethyl)-4-oxa-8,12,20,24,32,36-hexathia-3,16,28,40-tetraazabicyclo[40.2.2]hexatetraconta-1(44),2,42,45-tetraen-40-yl]propyl}sulfanyl)propyl]sulfanyl}-N-(2-hydroxyethyl)propanamide	C63 H102 N8 O8 S8	1354.5593	7.276	Full match	No results	No results	15520.9271017	16960.7834184	11343.5967991	14912.3800901	11358.1475583	10852.4341154	9213.88594688	12822.1609478	10157.2322303	11258.1133275	11901.9470969	15780.8918287	1.13796504882098	0.186456247744	0.270345321253321	0.666666666666667	0.517270367236734
Com_14297_pos	N,4-Dinitroso-N-methylaniline	C7 H7 N3 O2	165.05424	6.227	Full match	No results	No results	11029.0936502	10102.3297515	8574.3498582	12828.5123052	7863.48913329	8323.31762972	10619.3527926	12963.7846595	9055.08337543	11972.9068429	10085.2273742	12573.4303574	0.872919275380028	-0.196079850418	0.169701887642758	0.722222222222222	0.572540323365972
Com_142_pos	Leucine	C6 H13 N O2	131.09446	1.629	Full match	Full match	Full match	638787.161163	717338.469324	570685.555396	629818.309069	542916.435454	587834.696158	1773412.15712	1733634.14541	1011593.7817	1529523.7428	1832104.37077	1533264.30134	0.391710617337421	-1.35213986174	3.38785960793975e-05	1	3.65334819837789
Com_14306_pos	tert-Butyl 2-(methoxy(methyl)carbamoyl)pyrrolidine-1-carboxylate	C12 H22 N2 O4	258.15704	0.822	Full match	No results	No results	11498.0045403	10816.9229766	11600.7537341	11726.9136359	12508.5157769	14098.7911995	12557.4505604	13926.8081554	10002.7617012	8904.1495667	12882.1076901	10704.7792832	1.04743312657154	0.0668581379166	0.509782793957346	0.583333333333333	0.235749358565292
Com_14325_pos	(2E)-4-[(3R,5S)-5-(Ethoxycarbonyl)-1-{[(2-methyl-2-propanyl)oxy]carbonyl}-2-oxo-3-pyrrolidinyl]-2-butenoic acid	C16 H23 N O7	341.14658	1.496	Full match	No results	No results	8362.17095133	8585.70542448	9097.61552065	11660.9614528	7695.15535629	9727.93034253	8119.20459184	14087.4707528	10482.3096128	13712.2691763	13299.6894073	8830.09371086	0.804446295558609	-0.313931984339	0.112245390879009	0.75	0.804574773565998
Com_14341_pos	2-[(1E)-N-Ethoxybutanimidoyl]-3-hydroxy-5-(tetrahydro-2H-thiopyran-3-yl)cyclohex-2-en-1-on	C17 H27 N O3 S	325.17247	7.322	Full match	No results	No results	7967.50555267	7315.97473545	8088.29988325	11767.0494706	12676.6129809	6613.0080068	5917.65720623	9434.01345092	5074.17775311	9175.62709566	6170.38582232	6124.47767191	1.29912187863181	0.37753678525	0.114262392165524	0.777777777777778	1.0274658891195
Com_14344_pos	Dimethyl (2-oxopropyl)malonate	C8 H12 O5	188.06804	1.967	Full match	No results	No results	5995.55794931	9197.52993698	6834.1812906	10356.1256045	7858.70991656	7415.80214458	9231.72592287	5765.28521953	8566.8821586	5139.41934065	11798.0698445	6282.06814274	1.01869157152551	0.0267173139324	0.776668900728826	0.555555555555556	0.224097350289682
Com_14346_pos	N-[(2R)-2-Hydroxy-3-(4-hydroxyphenyl)propanoyl]-L-threonyl-N~1~-{(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-8-[(2S)-2-butanyl]-21-hydroxy-15-(4-hydroxybenzyl)-2-[(1R)-1-hydroxyethyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docos-12-yl}-L-glutamamide	C56 H75 N9 O17	1145.52328	10.136	Full match	No results	No results	7253.5435301	10893.4710543	8488.81931672	11329.9959532	12356.3764601	13082.1655776	12909.6460547	13372.6901423	11465.9916829	15850.3609584	11505.9419764	13697.5264659	0.804601981469222	-0.313652804038	0.0614751381321118	0.861111111111111	0.945568537960366
Com_14368_pos	Nikethamide	C10 H14 N2 O	178.11025	9.398	Full match	No results	No results	12220.9270283	12568.4723092	14058.204843	14079.5067762	14856.3633126	12119.6579934	10836.6396177	12728.2308813	13792.5678397	15680.2273126	12859.9004524	13760.4675222	1.00307688535159	0.00443219205606	0.923157912883658	0.5	0.0356269362997226
Com_14373_pos	(1S,2R,3R,4S,5S,7R,8S,9R,10R,11S,12S,14R)-2,4,12-Triacetoxy-7-hydroxy-5,9,12-trimethyl-16-oxo-18-oxapentacyclo[7.7.2.0~1,10~.0~3,7~.0~11,14~]octadecane-8,15-diyl dibenzoate	C40 H44 O13	732.27918	7.937	Full match	No results	No results	7100.18744989	8959.70949621	3796.48937242	9471.4841715	7405.51893589	9524.11702602	8266.64444617	8246.98634317	6049.56144589	9235.62190201	11150.1410302	7117.48524464	0.92392241332118	-0.114156388935	0.546247341947494	0.527777777777778	0.454773074880137
Com_14378_pos	Tyrosol	C8 H10 O2	138.06789	0.905	Full match	No results	No results	9181.75686182	10843.3857787	11706.3803891	11753.8873134	9374.06899286	8836.26447495	9793.57928558	11158.3371365	9038.77823962	15634.6424698	15520.319286	10407.5640653	0.862235737183352	-0.213845735585	0.266024062647287	0.638888888888889	0.519636852170516
Com_14380_pos	2-oxo-8-methylthiooctanoic acid	C9 H16 O3 S	204.08237	6.098	Full match	No results	No results	14302.7315612	16137.473192	15008.9330445	13386.7469328	15096.2586764	15263.5828491	12481.2661293	12164.3813635	10373.4532565	13079.2915326	11311.1202238	14909.2432188	1.20017787416475	0.263248238466	0.0122265380514031	0.944444444444444	0.741578607579513
Com_14391_pos	Methyl (6-{5-[(2-methyl-2-propanyl)sulfamoyl]-3-pyridinyl}[1,2,4]triazolo[1,5-a]pyridin-2-yl)carbamate	C17 H20 N6 O4 S	404.12845	6.445	Full match	No results	No results	10441.1250807	14615.6456427	8545.1258066	14017.8375907	13488.6768497	10342.0695138	9223.58634895	14344.6320344	9691.46192658	12198.9650618	11121.1269273	14721.1531654	1.00209751863382	0.00302291053273	0.995329926698126	0.472222222222222	0.0646204292979634
Com_14409_pos	Isoniazid	C6 H7 N3 O	137.05882	2.391	Full match	No results	No results	8449.20424411	8944.16309876	9037.75775072	8973.58459529	7607.1241054	8205.40972822	6526.97016902	7563.12856902	8381.16557515	6266.39469457	9134.92912215	9189.70627225	1.08828615716936	0.122057952956	0.241584690735298	0.611111111111111	0.371780406254498
Com_1440_pos	cyclandelate	C17 H24 O3	276.17145	12.269	Full match	Invalid mass	No results	403962.734265	458600.501732	440444.881763	562481.549624	530812.202085	535386.226425	608603.203444	671312.357659	650700.655712	611348.764714	681130.799553	660048.735763	0.754977849311659	-0.40549377781	0.00202261340140758	1	1.1413742244614
Com_14410_pos	(Z)-2-Butene-1,2,3-tricarboxylic acid	C7 H8 O6	188.03169	1.623	Full match	No results	No results	9608.61488713	11443.5293352	9007.41688667	10682.9314318	13173.5282916	10866.352969	10710.2030438	7137.54043729	15840.7087597	11671.1780099	8479.96307537	11382.9281028	0.993251600554264	-0.00976888177173	0.893180431839726	0.5	0.105964804114098
Com_14417_pos	2-[(2,6-Diisopropoxyphenyl)sulfanyl]-1H-isoindole-1,3(2H)-dione	C20 H21 N O4 S	371.12014	1.143	Full match	No results	No results	6546.15155394	10514.8923692	9024.20224181	11263.7253703	7438.14587345	11544.8182218	13278.2603728	12279.8216789	12933.2321957	7375.46962711	10744.6524176	8694.94555427	0.862579338157325	-0.213270936078	0.304402057290082	0.694444444444444	0.598625690649892
Com_14432_pos	LSM-3627	C20 H11 N3 O2	325.08619	7.002	Full match	No results	No results	12521.3472967	10524.3797035	11207.0526012	7865.00970821	12387.3299831	11386.3275738	14944.2668537	11400.583882	15735.341924	10643.6249837	11196.6508952	10762.4205004	0.882283046550341	-0.180686531683	0.243269473427149	0.611111111111111	0.500043913442275
Com_14450_pos	methyl indole-3-acetate	C11 H11 N O2	189.07853	1.732	Full match	No results	No results	9474.97093774	8597.51241126	9016.90601641	8989.44000643	7414.1141148	10352.1092662	10444.8057588	12270.0590246	9092.15881627	10415.0189549	10856.2832447	9672.94265906	0.858071144627074	-0.220830825082	0.0319761156694552	0.916666666666667	0.607906565130518
Com_14451_pos	4-(2-Amino-2-carboxyethoxy)-4-oxobutanoic acid	C7 H11 N O6	205.05832	1.472	Full match	No results	No results	9731.28447963	8677.22947026	7221.12070857	11835.9454804	13105.2193944	7226.20993162	12359.993417	11242.186677	11969.6308979	9475.89202799	8426.29894855	14920.3659866	0.845055100192953	-0.242882682269	0.206786718393925	0.694444444444444	0.701504824747023
Com_1445_pos	Succinic anhydride	C4 H4 O3	100.0159	1.114	Full match	No results	No results	784544.394009	786997.994491	911695.060117	1002132.63763	570349.696621	825121.503409	788730.210464	808539.478279	792930.377671	800254.174363	751534.990661	627256.056423	1.06819419374219	0.0951739474759	0.548687636415518	0.611111111111111	0.218312181176121
Com_14464_pos	Queen Bee Acid	C10 H18 O3	186.12534	15.79	Full match	No results	No results	11259.7616153	13261.1831567	11095.0213915	13891.9733011	14731.8368101	12528.47387	15314.8353464	12629.6701354	12058.4494149	12596.7800056	15194.2809059	11219.7854293	0.971580267527564	-0.041594905273	0.70117960157065	0.416666666666667	0.13131145035247
Com_14476_pos	(2R)-(3,4-Dihydroxyphenyl)(beta-D-glucopyranosyloxy)acetonitrile	C14 H17 N O8	327.09444	1.251	Full match	No results	No results	6078.52072396	7971.89263867	8095.16105942	5727.63557353	5639.82279245	8454.41133938	5877.66894543	6000.99098134	10192.9983963	10287.8351652	11834.6693881	9084.90115527	0.787691091992297	-0.344298134529	0.164471248035845	0.777777777777778	0.864997956544099
Com_14477_pos	Oxocamphor	C10 H14 O2	166.09917	2.182	Full match	No results	No results	13295.082729	7740.75057897	15060.2844079	10140.775435	8971.37804505	11449.5371606	12014.6836406	15336.7430356	12364.9112089	11413.1855285	11755.0111105	7695.14606289	0.944433409192944	-0.0824790172932	0.655592306399561	0.583333333333333	0.283481084851766
Com_14480_pos	(4Z)-3-(Dihydroxymethylene)-7-methyl-2,6-dioxo-4-octenoic acid	C10 H12 O6	228.06258	7.276	Full match	No results	No results	6462.57453421	9279.19965051	7909.73182964	6824.95880418	9164.39888109	7729.51957138	11415.4320402	8324.74707884	11746.6894533	10680.4616844	10794.4222671	14788.2774164	0.699193540029337	-0.516236239298	0.00486217344125355	0.944444444444444	1.39479659919028
Com_14481_pos	N-[3,3-Bis(1,3-thiazol-2-ylamino)propyl]acetamide	C11 H15 N5 O S2	297.07319	15.631	Full match	No results	No results	6504.30462098	5777.15220024	2924.1603043	3420.20697721	3863.93855399	4533.46312644	5941.53515727	5481.11478572	3888.31035918	2802.78248941	2955.46691306	4415.70761155	1.06036152473576	0.0845562280149	0.749434173642999	0.555555555555556	0.300614912921674
Com_14489_pos	13-KODE	C18 H30 O3	294.21859	0.532	Full match	No results	No results	10734.0456562	10808.9077741	7974.67917646	8151.00750203	5652.56502173	11065.6082494	8679.56809274	8938.9002849	7943.77400371	12283.3723844	9068.34028559	9924.64684749	0.956864024852792	-0.0636141697668	0.633596230010852	0.472222222222222	0.252274453498713
Com_1449_pos	4,6-Bis[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-5-(6-hydroxy-1-benzofuran-2-yl)-1,3-benzenediol	C34 H42 O4	514.31063	14.462	Full match	No results	No results	198043.385465	202135.458005	155590.515386	229310.284517	220569.770463	216631.463182	185286.676294	175905.66426	166812.614018	155450.946661	143792.864445	162168.23714	1.23535463160303	0.304925253804	0.014496247723749	0.888888888888889	0.825257889318151
Com_14524_pos	oxmetidine	C19 H21 N5 O3 S	399.13579	1.187	Full match	No results	No results	7250.72067712	9642.70522417	11995.9819742	12696.7075392	14302.9156635	7667.53139164	12463.6719681	7599.10950235	8048.22746134	8779.49951712	11494.0178008	9699.85764273	1.09421083965569	0.129890752772	0.605325859698382	0.583333333333333	0.319577435946226
Com_14526_pos	Methyl N-{[(2-methyl-2-propanyl)oxy]carbonyl}alanylglycinate	C11 H20 N2 O5	260.13621	7.905	Full match	No results	No results	11721.4759778	15380.638495	12525.6078572	13381.5502827	14349.5059599	10151.1297319	7824.56990078	9546.8025298	11042.4436536	7912.38073186	8981.05576437	10935.9806772	1.37811970996551	0.462701212768	0.00401999705651009	0.944444444444444	1.26967718023409
Com_14539_pos	Hexylresorcinol	C12 H18 O2	194.13037	14.332	Full match	No results	No results	10656.3004593	13219.6594779	11656.4373926	10131.7983428	11615.8528374	11202.7245607	12552.5507526	12149.96452	13676.8482312	12238.7525713	9967.16066128	14385.6537767	0.913457690894632	-0.13059018656	0.202154651841886	0.75	0.347609846730555
Com_14540_pos	Azulfidine	C18 H14 N4 O5 S	398.06673	8.412	Full match	No results	No results	3486.72614955	3471.51467248	3482.1599019	3695.83348861	3498.85005425	4072.09315653	3418.65119819	3561.03715439	3609.21821116	3411.89904288	3426.57721506	3191.98908846	1.05275648152236	0.0741717577976	0.14154876125841	0.777777777777778	0.208433205652318
Com_14546_pos	Coumarone	C8 H6 O	118.04164	1.884	Full match	No results	No results	7984.94591885	7805.47078103	11025.3116393	5989.39429983	8116.16117537	8781.65869958	8054.37912318	7387.22374653	9941.5872708	7416.08814809	8543.02054343	8021.91259744	1.00686187573307	0.00986578377905	0.965686357038766	0.527777777777778	0.0460431210392684
Com_1454_pos	Phthaldialdehyde	C8 H6 O2	134.03654	7.922	Full match	Full match	No results	580369.499403	431703.71897	479494.074409	400149.503616	347469.860059	393393.589753	516155.86973	426631.833403	636312.658932	433970.718859	443030.819109	503906.927955	0.889382565794386	-0.169123970486	0.236609047204567	0.75	0.52229204200633
Com_14564_pos	6-Amino-2-naphthaldehyde	C11 H9 N O	171.06815	5.976	Full match	No results	No results	9557.82765603	9567.52430666	9196.99021975	14209.5981464	10132.3158637	8657.79202646	11056.6823768	9486.46962014	9905.30601013	9904.47746365	9408.16330698	12117.7241839	0.991002176254298	-0.0130398692941	0.826109434596047	0.611111111111111	0.0874080112052188
Com_14568_pos	N-[(2-Naphthyloxy)acetyl]valylglycine	C19 H22 N2 O5	358.1514	9.393	Full match	No results	No results	15246.7821665	9820.78633155	12382.2442805	10195.005834	9029.66032211	12291.6311182	13433.2075818	11114.6223056	11690.3974221	10051.0596307	9716.40153205	11604.2989135	1.02005802277957	0.0286512176826	0.917659066052068	0.472222222222222	0.125983558161205
Com_1456_pos	Vanillin	C8 H8 O3	152.04712	7.967	Full match	Full match	No results	608608.26469	609023.935474	751101.329473	641778.764808	613322.568877	689076.846091	664715.146335	698584.090451	669675.644399	798346.782456	701842.045283	707159.110165	0.922786277449899	-0.115931544705	0.0952524430207618	0.805555555555556	0.323226595752653
Com_14573_pos	1-[2-(Benzyloxy)-3-({3-[dimethyl(2-methyl-2-propanyl)silyl]-2-propyn-1-yl}oxy)propyl]-4-[(2-oxiranylmethoxy)methyl]-1H-1,2,3-triazole	C25 H37 N3 O4 Si	471.2564	6.891	Full match	No results	No results	5252.52696186	6970.05400914	7045.22599125	4942.97477941	3023.6103971	6427.37465656	5641.77704155	3751.75200143	8795.41427755	4348.36235748	3856.24545333	4840.43398353	1.07772884796869	0.107994247759	0.66364981490479	0.638888888888889	0.337213191648236
Com_14578_pos	mephenesin	C10 H14 O3	182.0939	5.837	Full match	No results	No results	8506.11604333	7880.10998574	7306.31900409	9206.58830729	10289.7289087	7640.60548949	7139.73362472	7373.27386539	10766.138358	7676.94100276	5151.89127338	7553.11568288	1.11318988444169	0.15469970407	0.292563007728057	0.722222222222222	0.487086868171356
Com_14582_pos	3-Oxo-N-[(3S)-2-oxotetrahydro-3-furanyl]octanamide	C12 H19 N O4	241.13073	5.915	Full match	No results	No results	5958.88159933	10484.9072553	8353.45499531	9193.50677308	10604.0088028	9263.21909672	7326.36487462	7325.49570365	8591.56162727	9848.25811361	9225.47834178	8884.19406181	1.05188585180915	0.0729781552348	0.703892996965877	0.638888888888889	0.247035749745647
Com_1458_pos	Sulfopyruvate	C3 H4 O6 S	167.97275	0.535	Full match	No results	No results	383378.551418	399767.749803	412306.447716	477355.708904	389238.225312	425652.804307	419605.774661	446818.182324	595780.487949	491542.336651	462437.05055	440674.741337	0.87078146274376	-0.199617399227	0.0552081509489173	0.861111111111111	0.531822127448334
Com_1459_pos	9-[4-(Chloromethyl)phenyl]-6-(dimethylamino)-N,N-dimethyl-3H-xanthen-3-iminium	C24 H24 Cl N2 O	391.15813	1.19	Full match	No results	No results	868625.29221	883993.502849	757629.602067	733371.472548	889683.613676	813944.634466	908794.072955	842211.746377	822449.094726	840241.161346	944853.732957	789689.252974	0.960959283140422	-0.0574527911057	0.369849663095754	0.361111111111111	0.165470863183403
Com_14607_pos	Zeranol	C18 H26 O5	322.17641	11.042	Full match	No results	No results	3307.6675897	1918.7195287	3152.99542364	2972.10428617	13895.9164454	3424.8428258	1967.23712125	2594.95575815	2716.53864731	2707.3595802	3161.68792721	2702.8709002	1.80890034277576	0.855112928167	0.250094313555228	0.777777777777778	1.4669337614595
Com_1460_pos	alpha-Acetyldigitoxin	C43 H66 O14	806.44824	9.693	Full match	Invalid mass	No results	708941.313887	698991.05889	820180.291258	633093.739505	597805.882639	928380.64244	721932.524583	772538.796783	781166.900371	731376.20327	688943.732433	779684.263598	0.980282273667758	-0.0287308597584	0.681254879269985	0.611111111111111	0.123925734500371
Com_14614_pos	10,11-Dimethoxy-7-methyl-8-oxo-8H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinolin-7-ium	C20 H16 N O5	350.10276	8.886	Full match	No results	No results	8377.41859996	9406.91195005	9984.53044605	11574.1306979	9311.50391511	9472.82108407	10112.4600819	14644.7375666	10681.0267416	9172.59025672	10233.7446308	10673.882822	0.887190153342751	-0.172684741338	0.182451681315041	0.75	0.449217311853672
Com_14615_pos	(2R,3S,4R,5S,8R,10R,11R,13S,14R)-2-Ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-7-propyl-11-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}-1-oxa-7-azacyclopentadecan-13-yl 2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranoside	C40 H76 N2 O12	776.53768	10.218	Full match	No results	No results	11636.5112296	10831.36544	10529.134348	13865.8372651	8629.80466495	9058.9621606	8849.51521212	11677.4690077	9840.00194692	9468.75781761	8827.49389603	7535.52904744	1.14863045289158	0.199914716578	0.173613972883644	0.694444444444445	0.540349254454337
Com_1462_pos	Acetyl-N-formyl-5-methoxykynurenamine	C13 H16 N2 O4	264.11006	8.749	Not the top hit	Full match	No results	391861.373381	497192.226379	484943.892179	488512.973016	476468.559333	526662.174156	886703.094228	912585.182727	943874.537549	882176.345756	762355.198104	932429.349073	0.538641835421631	-0.892601808955	5.57641336707857e-07	1	2.45294380316154
Com_14632_pos	N-{(2R)-2-[(1S)-1-Hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-L-seryl-4-benzoyl-L-phenylalanyl-N~6~-5-hexynoyllysinamide	C39 H52 N6 O10	764.37804	11.411	Full match	No results	No results	7365.0231083	5881.91693771	8024.17890915	7297.47900456	2984.83854741	4973.14963712	3639.31351203	3205.32822575	12155.5162737	3093.56168236	7281.28682251	7451.56731054	0.991854043114352	-0.0118002593233	0.787572933899166	0.527777777777778	0.345516208916744
Com_14717_pos	Tryptophol	C10 H11 N O	161.08364	14.109	Full match	No results	No results	8915.34771025	7670.49017274	6945.42773463	7044.99798717	6169.93787486	6261.63906435	5842.51873012	5766.15903113	8708.32673628	5751.54676358	9403.45324956	6412.23418609	1.02682636433659	0.0381922434971	0.717763328361736	0.638888888888889	0.205812814926338
Com_1472_pos	Mapracorat	C25 H26 F4 N2 O2	462.19477	0.989	Full match	No results	No results	772089.708476	661313.797901	724265.262676	497382.981079	685494.448745	634077.113041	784411.402552	865698.269097	646675.559798	649825.478036	823929.819374	811737.638338	0.867390229683727	-0.205246902166	0.103722834640556	0.777777777777778	0.587909490655342
Com_14730_pos	DL-Cycloserine	C3 H6 N2 O2	102.04274	11.259	Full match	No results	No results	8388.65981453	8979.34451258	7654.64143881	9782.46341181	8263.31892004	8888.91290311	8163.49972019	10328.6709385	7539.12406281	8610.48307155	7730.80353061	10377.9760657	0.984962881384833	-0.0218587376798	0.888205539311164	0.527777777777778	0.0603545134576754
Com_14749_pos	3-Isopropyl-2,5-piperazinedione	C7 H12 N2 O2	156.08964	1.61	Full match	No results	No results	5725.5039701	6431.62567092	7826.02796329	5086.980164	5858.41146214	9149.99003966	5575.6970996	4180.63879519	6869.52112275	5141.1088145	5032.93101923	5498.87829766	1.24086870431796	0.31135047272	0.0949879107829441	0.805555555555556	0.825435798480921
Com_14772_pos	N-Acetyl-L-aspartic acid	C6 H9 N O5	175.04794	14.486	Full match	Invalid mass	No results	7534.00885711	11485.0531915	8599.20067265	9327.85185066	7322.21694168	9777.60120082	8326.54477168	8771.78497272	8339.66615344	8363.55839131	8116.71805043	7406.76052788	1.09571001928464	0.131866038176	0.309675120539866	0.666666666666667	0.322164988228193
Com_14779_pos	N.pi.-Methyl-L-histidine	C7 H11 N3 O2	169.08479	0.59	Full match	No results	No results	9105.91896639	9480.58824419	11017.0336999	9848.88489522	7249.49728166	4943.65614022	7491.74819393	8389.9690533	8680.09634333	8294.56731352	9675.37353213	9287.0875976	0.996656374410741	-0.00483191462211	0.805767500181771	0.583333333333333	0.271692062683532
Com_1477_pos	Nootkatone	C15 H22 O	218.16641	13.197	Full match	Full match	Partial match	345392.225549	597500.211412	415241.591744	613242.854046	648148.302134	566702.527541	669973.660698	719486.091106	689667.581178	622826.257265	806963.619144	711118.06251	0.755023952913716	-0.405405680646	0.031432052847632	0.972222222222222	1.21473126246975
Com_1478_pos	(6aR,11aR)-10-(3-Hydroxy-3-methylbutyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol	C20 H22 O5	342.1452	13.371	Full match	No results	No results	456505.599749	426391.085648	578439.253956	620229.344494	647887.119181	575113.067127	695050.715986	723375.696287	712159.85321	751451.20218	753615.489794	787723.149458	0.747068616884967	-0.420687336888	0.00629950167934834	1	1.20138455793349
Com_14795_pos	3-Bromo-2-[5-(3-{[isopropyl(dimethyl)silyl]oxy}-1,6-dimethyl-2-cyclohexen-1-yl)-2-methyl-2-penten-3-yl]-9-(methoxymethyl)-9H-carbazole	C33 H46 Br N O2 Si	595.24816	7.14	Full match	No results	No results	8281.60066955	4053.34976076	10309.329697	12818.7349953	9007.85768159	10414.0645424	10593.2654304	12171.6559938	7142.62452952	12479.2795378	7924.16648833	11352.9957531	0.890064677365528	-0.168017920242	0.445368618249287	0.611111111111111	0.632085768900549
Com_14803_pos	2-Methyl-2-propanyl {16-[7-chloro-5-(2-fluorophenyl)-2-oxo-2,3-dihydro-1H-1,4-benzodiazepin-1-yl]-13-oxo-3,6,9-trioxa-12-azahexadec-1-yl}carbamate	C32 H42 Cl F N4 O7	648.27014	6.226	Full match	No results	No results	6936.36760544	9158.92941091	7814.82210826	8692.69164939	9336.73392343	6485.36984689	7561.62504173	11403.4213487	10358.0126234	7939.90422116	10987.6695608	9430.334853	0.839530204125066	-0.252345864356	0.0945489670480127	0.805555555555556	0.681947611245472
Com_1480_pos	mefenacet [JMAF]	C16 H14 N2 O2 S	298.0765	0.961	Full match	Invalid mass	No results	702963.066725	840763.227244	582157.081361	684503.081876	504359.643683	782952.255295	612603.380292	921892.102924	633510.97713	590702.633104	523673.627346	581770.676696	1.06043884252721	0.0846614203716	0.592735901148989	0.611111111111111	0.24463165950473
Com_14825_pos	2978	C14 H16 O2	216.11435	11.662	Full match	No results	No results	7457.27517021	7290.69950111	6776.01886581	4451.39921424	8039.18055075	12772.1578219	6810.58171455	6460.747983	6836.76719399	5023.75791359	8273.02917255	6549.31352189	1.17100915678568	0.227752357135	0.456611414704266	0.666666666666667	0.500705056335835
Com_1482_pos	N-Acetylmuramic acid	C11 H19 N O8	293.10974	0.985	Full match	No results	No results	859973.931468	921742.563432	834947.81584	884504.883954	824650.478559	888899.959366	822907.909953	879621.733178	846865.256203	926496.189286	840399.664228	727982.615183	1.03379005302691	0.0479432260678	0.373339835490253	0.638888888888889	0.139159562608221
Com_14836_pos	Sialic acid Neu5Ac	C11 H19 N O9	309.10665	8.9	Full match	No results	No results	7696.32798198	5412.76652548	9548.64900178	7758.95472069	7620.33691529	6210.25165584	8640.07673646	8917.10128229	7467.67422225	8845.02811141	8020.37833961	8305.96438422	0.881486376651396	-0.181989821983	0.150182044521702	0.75	0.559708647360973
Com_1483_pos	Tilarginine	C7 H16 N4 O2	188.12711	0.982	Full match	No results	No results	770585.763971	822616.183064	830185.343179	798643.698627	772088.824463	711159.536668	747191.270525	813244.197926	781779.744341	813814.040226	805192.477482	777124.403083	0.993021450379777	-0.0101032129622	0.776684981309844	0.527777777777778	0.0512196556004397
Com_14856_pos	5-Methylangelicin	C12 H8 O3	200.04675	9.198	Full match	No results	No results	5716.87282847	6389.3727466	6575.73524698	4407.13768171	7870.40520787	6767.69323917	7390.23116735	8381.9247834	8328.04507838	8207.07246464	9769.34292663	6604.26462082	0.774990430408498	-0.367749598807	0.023930657553985	0.916666666666667	1.03996810075216
Com_14874_pos	dipyrocetyl	C11 H10 O6	238.04715	7.595	Full match	No results	No results	4969.84180985	5611.40592489	6944.00362506	5237.19526935	6854.10826083	5124.19458174	8449.02099879	7240.89116671	8181.87582186	9427.89850709	9083.16325396	9616.3139466	0.668102080938925	-0.581859542468	0.000384226386435119	1	1.61393594401281
Com_14888_pos	N-(3-Methylphenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide	C14 H16 N4 O	256.13138	6.288	Full match	No results	No results	10983.8302988	11046.9326707	8348.84587612	10592.1849976	9130.75218571	7672.99295876	9242.77120624	10481.9258035	13082.2221064	6300.81360992	6731.24160138	10902.6298869	1.0182218107448	0.0260518741875	0.763185469675822	0.444444444444444	0.211444453104813
Com_14898_pos	Sebacic acid	C10 H18 O4	202.11977	7.472	Full match	No results	No results	9698.13556829	8646.56231933	10663.6770038	9324.48692724	8371.33892188	7232.89002512	7680.18881492	8871.45527588	8041.97057562	10380.6927548	9868.80269282	12444.2805167	0.9415176738163	-0.086939918064	0.566869056884592	0.583333333333333	0.232679435588636
Com_1489_pos	Senicapoc	C20 H15 F2 N O	323.11061	1.076	Full match	No results	No results	734793.369327	755705.1643	644203.920723	781723.197097	759760.488721	790866.696831	692847.604688	913201.367218	743842.310973	692960.5996	937436.104949	749645.116541	0.944421990503542	-0.0824964603294	0.434302823253872	0.5	0.209379591137932
Com_148_pos	Hexose	C6 H12 O6	180.06282	0.981	Full match	No results	No results	23847307.4576	23545520.7742	22780102.965	24027735.799	21585017.9216	24738976.7291	23292516.6269	23679945.8042	21801780.6637	24294535.8615	21567835.9643	23518906.5613	1.01714835671559	0.0245301195967	0.552110723258887	0.638888888888889	0.0679732202394623
Com_14902_pos	Dibenzothiophene 5-oxide	C12 H8 O S	200.02931	2.279	Full match	No results	No results	6596.18452416	7587.9523932	9016.8094958	10562.254004	8851.70670212	9191.3159985	10048.8195136	11339.7992462	9640.53285226	9507.01285505	9745.14076635	10986.6950936	0.84556738984835	-0.24200835607	0.0480434276344529	0.888888888888889	0.711890521304231
Com_14907_pos	Dimetridazole	C5 H7 N3 O2	141.05363	6.367	Full match	No results	No results	13267.1515292	9159.51319962	9586.40821923	8686.96894542	9653.29010167	10038.113802	8578.66827346	7980.09873506	10759.9619672	8730.35827132	10160.3644558	9707.26392151	1.08002491066985	0.111064588394	0.365901856976799	0.583333333333333	0.300534008594684
Com_14915_pos	[5]Cycloparaphenylene	C30 H20	380.15679	6.21	Full match	No results	No results	7342.80478628	10706.1594798	6087.05909215	8470.73595997	10151.100191	7885.53092621	7315.83725422	7717.62769038	8158.03726795	8746.3542071	9929.13655461	8341.02331493	1.00867140704608	0.012456266978	0.962587701927842	0.472222222222222	0.0722769031179114
Com_1491_pos	Vigabatrin	C6 H11 N O2	129.07872	0.901	Full match	No results	No results	380781.570437	366071.514361	360275.279218	364718.153326	343874.68057	349295.114113	334642.982229	329995.918922	338935.124551	284577.353801	287207.21547	265880.009179	1.17584777287576	0.233701298667	0.00927910211051818	1	0.656737803948105
Com_14923_pos	6-O-Phosphonohex-2-ulofuranose	C6 H13 O9 P	260.029	2.159	Full match	No results	No results	10319.9410876	6012.32571223	9555.04049648	8035.31427327	8648.5313555	8988.36352042	8641.69982168	9381.70437486	8287.64329425	7004.73318184	8527.30229979	7928.47594401	1.03592327763075	0.0509171583523	0.778663799317917	0.666666666666667	0.104395402487937
Com_14929_pos	Indigo dye	C16 H10 N2 O2	262.0735	6.921	Full match	No results	No results	5842.29904498	5252.929828	5990.32915548	4563.12343205	6145.61564921	3746.55034012	8485.59015337	7270.4945234	7271.41690427	6557.62655004	4995.7108623	6757.74889513	0.762988023076781	-0.390267684202	0.0284712783225848	0.888888888888889	1.10397435190828
Com_14939_pos	Alexa Fluor 594-Pyridostatin	C75 H80 N14 O15 S2	1480.53032	8.015	Full match	No results	No results	5793.19294773	4357.99667545	4144.94253075	12957.1907283	4319.49237892	8684.72867045	6367.95592976	6316.19084618	3084.83427692	7530.56181549	5119.79560168	5063.34775968	1.20233913298983	0.265843881469	0.601107556594565	0.5	0.582402113041068
Com_1493_pos	3-(8,9,10,11,12,13,14,15-Octahydrodinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin-4-yl)-1(2H)-isoquinolinone	C29 H26 N O3 P	467.16274	1.088	Full match	No results	No results	584977.117471	558492.686642	604302.724888	620345.297369	450082.649148	670967.140766	686293.019418	591438.308775	585712.978826	548364.082892	707551.341867	642426.543099	0.927529466409701	-0.108534979873	0.283132547745102	0.666666666666667	0.312008378953732
Com_14945_pos	N-(2-Chlorophenyl)-5-(dimethylsulfamoyl)-2-(1-pyrrolidinyl)benzamide	C19 H22 Cl N3 O3 S	407.10521	1.297	Full match	No results	No results	7666.52729075	13037.3718727	11426.4614898	9341.25587718	10085.4559102	6817.65075251	6966.92253393	9283.16759352	6984.49350529	10653.8200287	7513.93402834	8523.14571897	1.16923701499722	0.225567406945	0.263090367270921	0.694444444444444	0.57623399762146
Com_1494_pos	4-Oxocyclohexanecarboxylic acid	C7 H10 O3	142.06283	3.24	Full match	Invalid mass	No results	881046.506499	652093.521171	450601.078901	786856.673594	903217.779152	767354.352322	500892.085584	425837.367471	557011.446443	553072.227624	544416.548308	303508.692355	1.53953993236797	0.622499288287	0.013795690375108	0.888888888888889	1.69251524276981
Com_14976_pos	5-Methoxybenzimidazole	C8 H8 N2 O	148.06326	8.395	Full match	No results	No results	9171.79513343	6085.95942728	5469.68724952	8449.00632834	8346.47023262	9894.07885001	6485.83441631	7523.9011802	7085.79696767	6425.09835539	7850.93403168	6906.64582223	1.12154692343186	0.165489981357	0.38722754832225	0.666666666666667	0.397506095631304
Com_14978_pos	(2S,5S,8S,14S,17S,23S,26S,29R)-2,23-Diisobutyl-14-isopropyl-26-{(1R)-1-[(2-methyl-3-buten-2-yl)oxy]ethyl}-5-{1-[(2-methyl-3-buten-2-yl)oxy]ethyl}-31-thia-3,6,12,15,21,24,27,32-octaazatetracyclo[27.2.1.0~8,12~.0~17,21~]dotriacont-1(32)-ene-4,7,13,16,22,25,28-heptone	C48 H78 N8 O9 S	942.55777	10.181	Full match	No results	No results	11925.1956258	11103.4222518	11256.7896598	11390.0475997	11949.5411836	11299.8825797	11042.1523452	8577.32269379	9673.27349638	12147.581178	11060.7262162	8480.4153091	1.1302593640393	0.176653870231	0.0824755341322517	0.833333333333333	0.51842533026079
Com_14980_pos	D-Xylulosonic acid	C5 H8 O6	164.03225	6.378	Full match	No results	No results	8537.69727127	8639.14016898	9693.89874475	9595.26382983	9724.55361169	8944.3651598	9962.180218	9473.84385222	9534.18969165	7895.35738598	7559.448127	8903.33728016	1.03387620298118	0.0480634467383	0.495773522287315	0.611111111111111	0.147793934076389
Com_14983_pos	(3beta,16alpha)-16,28-Dihydroxyolean-12-en-3-yl alpha-D-glucopyranosyl-(1->4)-[(4xi)-alpha-D-xylo-hexopyranosyl-(1->2)]-(4xi)-alpha-L-threo-pentopyranoside	C47 H78 O17	914.52464	11.407	Full match	No results	No results	4609.32477058	2958.84720189	7491.16879962	1083.34250025	4750.44317693	1347.88820448	3914.63920622	2380.41673857	2946.42743727	2835.59270482	3625.96463517	3389.23641325	1.16492205178754	0.220233423324	0.881388758189355	0.583333333333333	0.639886108055245
Com_14990_pos	Theophylline	C7 H8 N4 O2	180.06499	6.368	Full match	No results	No results	7687.42469002	6619.97638318	8118.55065576	9220.01696009	9168.17772336	9313.98677631	10049.6286023	10426.2346873	7882.38936522	10799.2268345	7779.79066679	9314.99204664	0.891130973684991	-0.166290607922	0.18350723229477	0.777777777777778	0.463601613912698
Com_14993_pos	Acorafloxacin	C21 H23 F2 N3 O4	419.16733	6.543	Full match	No results	No results	8966.87254893	6972.32302639	8217.25400002	7544.5003524	10466.0309627	8151.20781085	5194.48601169	8407.50722554	8590.69686446	6953.7878202	7455.57625982	8609.60047021	1.11294729398171	0.154385272364	0.278344152746748	0.638888888888889	0.448961071245836
Com_149_pos	5,6-dihydroxy-2-indolecarboxylic acid	C9 H7 N O4	193.037	1.007	Full match	Invalid mass	No results	24552595.4742	23673895.6645	23912421.6365	24099716.2689	22053647.8431	22703779.4456	23118475.8513	24515749.3854	24164984.1104	22340799.37	25258101.0799	21533298.5968	1.00045871917223	0.000661640133029	0.966070466548979	0.472222222222222	0.0403712015614281
Com_14_pos	N-(3-Carboxypropanoyl)-5-hydroxynorvaline	C9 H15 N O6	233.08928	1.015	Full match	Invalid mass	No results	192445699.667	194319382.902	194002336.04	194014437.717	181798388.478	186097010.274	189926112.669	193623318.413	199787677.865	193213771.346	194130926.447	183097867.096	0.990377349324341	-0.0139497754797	0.569558290895891	0.555555555555556	0.0458212344006722
Com_1500_pos	1-[3,5-Bis(trifluoromethyl)phenyl]-3-cyclohexylthiourea	C15 H16 F6 N2 S	370.09264	14.835	Full match	No results	No results	704774.067296	683572.756868	550285.743431	598752.497266	592956.943003	568455.026288	677827.17628	618815.147769	605255.057253	596381.472436	562497.615852	609355.509301	1.0078103608878	0.0112241932566	0.917935226700358	0.555555555555556	0.0932946249175901
Com_15023_pos	protizinic acid	C17 H17 N O3 S	315.09422	2.2	Full match	No results	No results	9550.76508339	8259.67245593	7196.23898125	9920.36705541	9895.85603422	10505.5942943	6838.23654851	11123.2381602	8120.15240922	5690.37826401	7557.2270511	7249.79375864	1.18784136183557	0.248342174712	0.121441460205236	0.75	0.73914848927664
Com_15025_pos	Octyl 2,4,6-tri-O-acetyl-3-O-(2,3,4,6-tetra-O-acetyl-alpha-D-galactopyranosyl)-beta-D-glucopyranoside	C34 H52 O18	748.31455	6.515	Full match	No results	No results	7059.84908402	8937.04549033	5171.93800467	7406.7744415	4840.35500659	7177.76949285	5284.27114922	5315.64399211	6693.30207968	7749.68621746	7788.50176343	9310.0391817	0.96327337882509	-0.0539827990991	0.77932751414325	0.611111111111111	0.152011554801061
Com_15035_pos	Erythritol	C4 H10 O4	122.05781	1.191	Full match	No results	No results	12584.7583135	10389.0908008	10019.4361581	11047.4765026	7805.24240634	5360.87879663	7058.03616309	7809.61846039	6060.59674429	6259.70654425	9049.85626877	9024.25839364	1.26390330190686	0.337886090733	0.182353840679279	0.75	0.872550872722916
Com_15039_pos	Simazine	C7 H12 Cl N5	201.07843	6.24	Full match	No results	No results	4027.27738249	10031.261031	10749.6809543	4030.03389721	4310.70384734	3358.38018208	3759.16201826	4009.93638052	10160.8164397	3524.00268202	6570.65903664	9050.1824216	0.984695202343854	-0.0222508658675	0.891977507402054	0.444444444444444	0.288063367486707
Com_1503_pos	N1-(4-Pyridylmethyl)-2-[(2-phenoxyethyl)thio]acetamide	C16 H18 N2 O2 S	302.11183	8.892	No match	Invalid mass	No results	540271.96661	574585.914665	571319.717138	620739.88972	648570.996955	680198.882327	714730.48391	711305.428141	692628.91641	699071.752097	736674.455266	826960.848042	0.829805700995865	-0.269154525928	0.00207673174810894	1	0.748983883205693
Com_15049_pos	2-Methyl-2-propanyl benzyl(4,5-dichlorohexyl)carbamate	C18 H27 Cl2 N O2	359.14153	9.968	Full match	No results	No results	9725.14438584	10292.4189457	10002.2909236	6863.23627636	9482.4627186	8550.25180838	8700.06176049	7612.58337708	8568.34092874	9403.99764562	6819.22275568	8124.03821858	1.11553449464928	0.157735125406	0.201864032997942	0.777777777777778	0.430288534480085
Com_15068_pos	3,3',8,8'-Tetramethyl-3,3'-bis(4-methyl-3-penten-1-yl)-3,3',11,11'-tetrahydro-10,10'-bipyrano[3,2-a]carbazole-9,9'-diol	C46 H48 N2 O4	692.35972	6.404	Full match	No results	No results	4387.90952306	3962.82049227	12098.6203944	3804.57259554	4504.53697309	4657.29629989	6153.53500661	5316.75869962	7969.9302755	4382.74309727	4656.89006253	4225.36933992	1.02172526758691	0.0310073211549	0.816518428151456	0.638888888888889	0.24189869319518
Com_15075_pos	Dulcin	C9 H12 N2 O2	180.08933	2.099	Full match	No results	No results	7896.48838845	6447.86603717	8787.00696489	6428.47362429	6336.19742572	6256.52567474	7752.9453918	8255.73446632	7954.08364531	8728.04535887	11842.5119503	7594.54213069	0.808637755994675	-0.306434529029	0.0417192821343461	0.805555555555556	0.837941871915784
Com_15086_pos	Coronene	C24 H12	300.09432	2.171	Full match	No results	No results	9058.10999564	8482.29766754	7234.67133199	6022.93942788	8081.23042834	8715.31683991	5593.61530363	9928.57133324	7176.04712922	6613.76118274	11801.4212464	6276.33247563	1.00432196891067	0.00622184746282	0.819727298437192	0.583333333333333	0.133278724493821
Com_15099_pos	5-Methylcytosine	C5 H7 N3 O	125.0589	1.183	Full match	No results	No results	5858.55831346	5763.62577117	7636.90145344	6288.3309855	5985.68207444	9319.92318297	6186.69253403	4206.1004431	7871.09858506	4594.96012079	7894.76907387	6350.65243859	1.10103279926261	0.138857446767	0.436923693937821	0.472222222222222	0.467132287696518
Com_15108_pos	3-Methyladenine	C6 H7 N5	149.07085	6.358	Full match	No results	No results	10112.1678893	10343.8218374	10457.9560987	11506.9294007	10728.703371	11371.8327018	9690.18491585	8430.39368058	9584.95865843	8753.43267733	7577.34874749	10104.1834815	1.19174017091336	0.253069726576	0.00742548016411644	1	0.712659274935329
Com_15112_pos	(2xi)-D-gluco-heptonic acid	C7 H14 O8	226.06795	8.18	Full match	No results	No results	8838.32234892	8745.6016716	9879.75595323	9070.97891219	9031.39101617	7713.49661608	10724.5666866	9281.06833074	7671.89436639	11609.1030792	10498.6139152	9555.23902242	0.897861656482105	-0.155434924846	0.171400442965267	0.777777777777778	0.406508441988113
Com_15114_pos	(1'R,2R,4S,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-4,21',24'-Trihydroxy-6-isopropyl-5,11',13',22'-tetramethyl-2'-oxo-3,4,5,6-tetrahydrospiro[pyran-2,6'-[3,7,19]trioxatetracyclo[15.6.1.1~4,8~.0~20,24~]pentacosa[10,14,16,22]tetraen]-12'-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranoside	C47 H72 O15	876.48337	9.204	Full match	No results	No results	6461.59891823	10451.6780485	10375.5521868	10319.8078031	10015.0836047	10630.2116763	11786.8363037	7229.86963752	10893.0554444	6175.18151913	10929.2288609	9648.35216875	1.02808572920388	0.0399605718669	0.767605232394694	0.444444444444444	0.252934267204362
Com_15119_pos	Pictilisib	C23 H27 N7 O3 S2	513.15973	7.378	Full match	No results	No results	8392.81097389	9708.70114365	10338.1879374	9205.16431546	10393.5710136	7010.60288124	8926.64482155	10106.9406144	9513.4529629	10833.3793511	7718.28920484	10161.8775859	0.961377511368602	-0.0568250386723	0.600910867635391	0.555555555555556	0.185881639634956
Com_1511_pos	2-Amino-4-cresol	C7 H9 N O	123.06824	7.733	Partial match	Full match	No results	807365.938092	763372.193462	766242.72863	755193.534084	723249.70913	785609.867769	774789.50148	169698.447876	785862.782698	768051.304407	762196.274383	749000.624356	1.14750478676928	0.198500171795	0.36724258669674	0.444444444444444	0.991490742157707
Com_15128_pos	1-(4,5-Dimethoxy-2-nitrophenyl)-3-{[(dimethylamino){[(2S,6R)-6-(5-methyl-2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)-4-trityl-2-morpholinyl]methoxy}phosphoryl](methyl)amino}propyl 1H-imidazole-1-carboxylate	C47 H53 N8 O11 P	936.35275	6.949	Full match	No results	No results	7223.852599	4736.36309161	9062.62543871	7249.56189059	4261.30602544	10966.2826089	4639.7317768	3843.61987451	9553.74596767	8924.49036962	8233.84734833	11307.3783004	0.935427090358475	-0.0963028844757	0.834073568965379	0.555555555555556	0.260877654035293
Com_15135_pos	lawsone	C10 H6 O3	174.0312	7.696	Full match	No results	No results	11378.8616488	9531.65793972	8656.47445531	9252.57767567	8938.93374868	8027.10130731	7681.09369239	8275.30698404	9876.23597807	9035.74948742	8970.89546439	8651.22418239	1.06277518071657	0.0878364416772	0.354540694146293	0.638888888888889	0.256784936884133
Com_15137_pos	1-(2,4-Diisopropyl-3-methoxyphenyl)-2,2,2-trifluoroethanol	C15 H21 F3 O2	290.14795	10.865	Full match	No results	No results	4821.85009886	4474.09656838	5991.32053566	5313.09217384	5399.83608542	6515.12732171	5418.0144406	6344.62617804	6938.30517289	6131.45978428	6458.05035359	6852.8285264	0.852452096031436	-0.230309331436	0.0378529981072212	0.861111111111111	0.656900426432419
Com_15142_pos	Zalcitabine	C9 H13 N3 O3	211.09484	1.899	Full match	No results	No results	7864.31254311	10275.8428289	9369.28477696	8350.99711365	11105.5290272	7409.06516698	10974.4768584	9641.59460039	8804.79146354	7497.77768922	7111.68553633	9000.37254218	1.02535008589264	0.0361165740709	0.789045288166984	0.444444444444444	0.106781806198984
Com_15148_pos	2,6-Dimethyl-4,10-dioxatricyclo[5.2.1.0~2,6~]decane-3,5-dione	C10 H12 O4	196.07312	15.285	Full match	No results	No results	5377.02744418	6595.96787945	8203.88304537	9775.26781257	8057.39203728	9636.2557197	9771.05788395	8931.53320412	7912.69259093	9961.02329181	10839.3498148	9762.50726915	0.833286530377562	-0.26311543498	0.0968130067493261	0.777777777777778	0.82525074614097
Com_15162_pos	2-Amino-6-hydroxyaminopurine	C5 H6 N6 O	166.06039	8.551	Full match	No results	No results	5929.86016866	6741.98249054	6805.05376775	5536.3307631	5391.72943898	8498.67349018	4930.70976727	6432.22652908	5207.29923666	7248.70017324	7000.54167754	5067.77149027	1.08405161553998	0.116433450152	0.432067875931215	0.638888888888889	0.329553029855676
Com_1517_pos	Methyl-1-pentyl-1H-indole-3-carboxylate	C15 H19 N O2	490.28142	9.293	No results	Invalid mass	No results	625046.688019	742950.323269	849268.559002	831681.219139	888730.271983	730132.538547	614106.961723	843876.850626	892045.955353	636307.652504	757783.765306	748797.950432	1.0389257982891	0.0550926183777	0.625580790414721	0.527777777777778	0.177731860768264
Com_15189_pos	(1R,2R,6S,7S,8R,10S,11S,12R,16S,17R,18R)-6,7-Dihydroxy-8-(hydroxymethyl)-16-isopropenyl-4,18-dimethyl-5-oxo-14-phenyl-9,13,15,19-tetraoxahexacyclo[12.4.1.0~1,11~.0~2,6~.0~8,10~.0~12,16~]nonadec-3-en-17-yl (2E)-3-phenylacrylate	C36 H36 O10	628.23107	7.428	Full match	No results	No results	8684.79809717	8733.87315841	5718.10891603	11572.5338554	8945.69342495	7411.85123356	6546.82894408	8999.03372999	7986.96299846	7253.3071662	9205.2547608	5773.17197813	1.11586037660566	0.158156519479	0.42389175591206	0.583333333333333	0.401310692031766
Com_15204_pos	N-{[1-{[1-({(E)-[5-(2,4-Dioxo-3,4-dihydro-1(2H)-pyrimidinyl)-4-hydroxydihydro-2(3H)-furanylidene]methyl}amino)-3-{[(6-hydroxy-1,1-dimethyl-1,2,3,4-tetrahydro-3-isoquinolinyl)carbonyl](methyl)amino}-1-oxo-2-butanyl]amino}-4-(methylsulfanyl)-1-oxo-2-butanyl]carbamoyl}tryptophan	C43 H53 N9 O11 S	903.35892	7.737	Full match	No results	No results	2982.90067389	6389.8141466	8092.05197062	7042.68859175	7545.8657792	5633.70691005	6723.25826362	8238.43120678	5853.14344267	7031.55336424	5008.98896044	9572.08617315	0.888269691818702	-0.170930328247	0.4378003139281	0.583333333333333	0.6120131643218
Com_15211_pos	7-Ethoxyresorufin	C14 H11 N O3	241.0732	10.525	Full match	No results	No results	3218.84736647	3614.00920409	3839.94587575	4154.94820987	3876.51389886	3953.36868457	8907.47281735	11386.7737284	9875.37354632	7360.42891367	3488.31477456	8376.64881193	0.45870285380136	-1.12436821177	0.00749405278581051	0.861111111111111	2.85240425526317
Com_15214_pos	TEMPO	C9 H19 N O	157.14627	3.224	Full match	No results	No results	8341.3019846	8817.45444365	7193.67253129	9150.9350956	6796.63166127	8665.80592649	9938.40292148	8252.55588308	9358.87735499	8081.21088693	8929.39107461	7764.50707387	0.935802253790348	-0.0957243915917	0.300347975623241	0.638888888888889	0.270845852338903
Com_15224_pos	L-Lombricine	C6 H15 N4 O6 P	270.07275	2.592	Full match	No results	No results	6820.40880837	6153.81924026	4740.07575003	9131.89514784	6575.88646846	6911.04132991	6092.45425353	5235.91651415	6395.72023752	7677.46300484	6555.06566751	9621.67867372	0.970052367322003	-0.0438654630139	0.810767830560697	0.527777777777778	0.179769152481042
Com_1522_pos	ingliforib	C23 H24 Cl N3 O5	457.1419	1.056	Full match	No results	No results	285791.983067	606820.117449	424143.988738	571051.357097	376188.744611	513224.931507	496354.5079	583728.90985	666852.765542	537104.216703	617641.760165	458180.676455	0.826587648818128	-0.274760288303	0.139957333052097	0.75	0.860371250930483
Com_15231_pos	{(2S,3R,4S,4'S,5R,6R,8'R,10'E,13'R,14'E,16'E,20'R,21'R,24'S)-3,21',24'-Trihydroxy-5,6,11',13'-tetramethyl-4-[(2-methylbutanoyl)oxy]-2'-oxo-3,4,5,6-tetrahydrospiro[pyran-2,6'-[3,7,19]trioxatetracyclo[15.6.1.1~4,8~.0~20,24~]pentacosa[10,14,16,22]tetraen]-22'-yl}methyl 1H-pyrrole-2-carboxylate	C41 H55 N O12	753.36948	9.234	Full match	No results	No results	11036.6052067	8163.95662125	9460.94900405	7784.04905525	10385.2824247	8550.82489595	9241.92315085	9465.0228816	11288.9864186	9154.51639052	10429.4792119	10098.1100614	0.928007504222907	-0.107791623305	0.257407119663283	0.694444444444444	0.330827310408283
Com_1523_pos	3-(6-Methyl-2,2-dioxido-1,2,3-oxathiazinan-4-yl)-1-(phenylsulfonyl)-1H-indole	C18 H18 N2 O5 S2	406.06494	8.504	Full match	No results	No results	591726.625195	603326.433408	604746.681952	655669.869298	668588.678185	745697.824497	775363.452766	740153.707865	719064.536581	712272.121317	748902.649457	832503.665657	0.854579021153047	-0.226714193794	0.00521462805055756	0.916666666666667	0.635489422878751
Com_1524_pos	4-Hydroxy-5-methyl-3-tetradecyldihydro-2(3H)-furanone	C19 H36 O3	312.26527	14.256	Full match	No results	No results	896895.38191	758144.723239	805367.011262	772202.043166	882964.307108	618907.580347	606334.676546	576555.741005	544608.284208	545906.403092	553785.8937	583683.87365	1.38805474384843	0.473064467859	0.00139424856766208	1	1.27288946132771
Com_15258_pos	4-(4-amino-1-isopropyl-pyrazolo[3,4-d]pyrimidin-3-yl)-2,6-difluoro-benzaldehyde	C15 H13 F2 N5 O	317.10999	2.283	Full match	No results	No results	5792.2703963	7494.98652679	6534.96669677	7103.43923187	7729.62342098	8044.31778662	4208.43665944	6609.51123693	7687.71482953	8575.79853632	7284.26014888	7356.20737552	1.0234331274019	0.0334168376642	0.730723490460742	0.5	0.217227312749018
Com_15267_pos	Benzylideneacetone	C10 H10 O	146.07288	13.864	Full match	No results	No results	7806.40227273	6955.98433136	7814.03820225	6771.73286748	5384.02191856	4899.69692299	4693.02117467	4815.6716654	4918.46901293	3993.51507779	4127.52519286	4045.73160727	1.49026003134283	0.575564084511	0.00294542836079857	0.972222222222222	1.54200252099546
Com_1526_pos	(5alpha,7alpha,9xi,13alpha,17beta)-17-(3-Furyl)-4,4,8-trimethyl-3,16-dioxoandrosta-1,14-dien-7-yl benzoate	C33 H36 O5	512.25877	11.175	Full match	Invalid mass	No results	544970.860928	684981.765613	627160.598982	599062.380965	677383.174601	803697.90279	577226.778109	774636.391316	764727.337488	869212.198775	745033.657469	594075.074241	0.910367007710978	-0.135479820497	0.31483027011134	0.638888888888889	0.371532388685255
Com_15272_pos	4-Nitrobenzonitrile	C7 H4 N2 O2	148.02749	9.159	Full match	No results	No results	3878.39211021	4366.34706413	4846.90036532	3019.18565004	2747.09735531	2662.1388135	4136.6778183	3052.44197882	4544.69793185	3171.35985275	4316.51857098	3663.76546449	0.940337657089058	-0.088749201143	0.548821017630642	0.611111111111111	0.394214313735861
Com_15285_pos	SN-38	C22 H20 N2 O5	392.13667	8.413	Full match	No results	No results	3523.70143493	5212.94914144	3411.71899472	4365.67110953	4304.71131792	5829.06153897	3959.95475319	3606.81341437	4374.53775578	3838.4679093	3838.17572967	5857.79170033	1.04600738650886	0.064893039388	0.727263248232971	0.5	0.266911965114137
Com_15290_pos	1-stearoyl-sn-glycero-3-phosphoethanolamine	C23 H48 N O7 P	481.3154	15.173	Full match	No results	No results	5816.22271629	5865.66192972	6199.79981416	6820.05271551	7411.66758117	8304.03662186	5731.12744402	6686.77504909	5958.88969759	7654.01044976	6655.17154721	5713.11770042	1.05256242768715	0.0739058023594	0.531252983723486	0.638888888888889	0.25322462042064
Com_15305_pos	Ethyl methoxycinnamate	C12 H14 O3	206.09373	0.719	Full match	No results	No results	3799.6787881	7885.97146035	4174.55442963	4975.51261198	4257.61151541	7329.19633743	5939.36631733	5765.28188529	6306.34821926	5565.38859283	7339.19481882	7331.05311014	0.847722339131191	-0.238336289478	0.18649507570197	0.722222222222222	0.810564580085582
Com_15314_pos	(1S,3R)-3-(2,2-Dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid	C8 H10 Cl2 O2	208.00513	2.53	Full match	No results	No results	11132.4991481	9956.71472991	8299.49224617	10257.3257491	10228.8053345	8250.64257466	8607.32733695	9389.39270338	8345.13388576	9430.88764332	7739.04284588	7373.32021168	1.14228869545514	0.191927315206	0.0718145315246957	0.777777777777778	0.523866683527803
Com_15322_pos	8-Anilinonaphthalene-1-sulfonic acid	C16 H13 N O3 S	299.06029	2.328	Full match	No results	No results	8409.69999411	8980.49726232	6860.17894069	6800.73632592	5767.87958952	7042.20709843	5421.33003343	10405.232379	9223.08121192	6630.21904901	7111.2406231	8456.88490619	0.928318874083404	-0.107307644018	0.610628582606337	0.611111111111111	0.283228048044912
Com_15330_pos	2-hydroxybutyric acid	C4 H8 O3	104.04717	6.441	Full match	No results	No results	4371.75086559	3911.3208186	4927.03165709	4245.25011028	3073.30638962	3905.83903099	4942.70907906	7122.88831221	5139.02437084	6313.30889103	6264.08214833	4930.59518134	0.703908472802452	-0.506540243324	0.00307756098705118	1	1.39539378427213
Com_15337_pos	5-methylbenzimidazole	C8 H8 N2	132.06855	6.55	Full match	No results	No results	5621.78416112	4634.52961842	4875.92569829	7156.38425325	4122.37358477	6780.25014023	4158.83959125	5640.55315398	6999.78634056	6689.57472115	5031.18216463	5541.06995505	0.974464686321544	-0.0373181903605	0.798357306263265	0.555555555555556	0.151848104354689
Com_1533_pos	Nifedipine	C17 H18 N2 O6	346.1151	7.784	Full match	Invalid mass	No results	477566.49703	945250.289168	477093.65128	196064.914305	479045.714786	490901.453774	481125.821368	507592.463861	905057.427638	556960.034726	492298.326494	521061.658706	0.88505709912094	-0.176157561769	0.422166944119459	0.805555555555556	0.80554465640953
Com_15350_pos	DL-Histidine	C6 H9 N3 O2	155.06944	2.406	Full match	No results	No results	7219.56636864	7667.71290878	5994.85217698	6525.00130995	6992.23335593	8399.69187769	7252.77991126	9838.81575675	6763.45431039	8034.56253877	7823.83531095	5989.63278627	0.936458930615158	-0.0947123699301	0.498137710215124	0.611111111111111	0.235538834447657
Com_15366_pos	7-mercaptoheptanoic acid	C7 H14 O2 S	162.07196	1.572	Full match	No results	No results	5019.42224552	6615.89727819	7059.27192778	5244.01780828	6459.40291185	8422.60574692	10114.7551433	6253.76148362	7327.6080094	8726.85407507	10167.3706141	6631.6771874	0.788683861042858	-0.342480973995	0.0726142494430107	0.805555555555556	0.933401011826059
Com_1536_pos	7-Hydroxy-1-methyl-8-methylene-3-oxogibb-4-ene-1,10-dicarboxylate	C19 H20 O6	344.1285	7.213	Full match	No results	No results	932631.515318	770213.179458	761304.490881	737106.231411	670077.954377	618561.306375	696705.788099	642074.449201	703238.436213	632872.628754	572266.086463	661909.435177	1.14858478508497	0.199857356069	0.0767739090125726	0.805555555555556	0.546930682852407
Com_15375_pos	Diethyl (1-ethoxy-3-ethyl-2-oxoheptyl)malonate	C18 H32 O6	344.21859	10.982	Full match	No results	No results	7728.13332198	6883.8036375	8374.04332366	6781.40782244	5792.54662613	6828.17568991	5623.44638864	5027.70248405	6003.26346676	7464.98856316	7747.59420466	5667.66282292	1.12930589378107	0.175436320183	0.175716380337607	0.722222222222222	0.506838279940869
Com_1537_pos	N-(3-Acetylphenyl)-3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide	C18 H17 N3 O2 S	339.10295	0.961	Full match	Partial match	No results	645126.885934	686630.79004	545161.780142	651838.161957	462978.173261	673355.529924	570042.207183	884283.337406	583309.441531	545073.507716	484489.05328	544099.722127	1.01489604649087	0.0213319629843	0.818824148686568	0.638888888888889	0.10769990605099
Com_15382_pos	(2E)-4-Hydroxy-2-nonenal	C9 H16 O2	156.11532	14.502	Full match	No results	No results	8496.53632517	5625.01706677	6427.99748348	4711.9526223	6073.89286074	7103.62945887	4437.36915937	8212.02221293	5818.14917341	4843.98134274	4713.40229898	5206.69165027	1.15670047478469	0.210015329885	0.247451739980197	0.722222222222222	0.608334244319601
Com_15385_pos	1,2,3,4-Tetrahydro-6-isoquinolinol	C9 H11 N O	149.08385	15.219	Full match	No results	No results	10205.5229146	7314.94473385	6597.72570617	7465.20597011	7193.02805312	7731.73924277	7794.84200109	7132.58351065	10657.6972296	6094.8662648	6517.69554532	9663.58937036	0.97172855650666	-0.0413747284565	0.87425367698824	0.472222222222222	0.113932488812091
Com_1538_pos	Deidaclin	C12 H17 N O6	271.10475	1.088	Full match	No results	No results	675939.841191	721456.94932	742568.929211	685176.001397	642679.173676	597375.566725	639039.406346	711375.46159	617745.638424	641615.574977	716931.914861	624204.542042	1.02892595626298	0.0411391665121	0.523205220975666	0.666666666666667	0.126324154524433
Com_153_pos	Muscimol	C4 H6 N2 O2	114.04271	0.993	Full match	No results	No results	777349.430858	731129.46846	730081.94307	619315.195391	661082.42458	689624.611115	649105.999552	588453.098775	507714.12201	517823.036291	623288.755911	480874.25083	1.24985418237835	0.321759788783	0.00461221595772383	0.944444444444444	0.897264992770446
Com_15402_pos	(+/-)-Tropinone	C8 H13 N O	139.0994	7.798	Full match	No results	No results	9533.99908816	6085.98213452	9205.61595208	6684.48193458	5431.58358555	6368.22522775	7368.7002384	7152.98550445	7240.41929556	7860.25462136	7954.66806092	6905.51723778	0.973637815980969	-0.0385428916378	0.638106416738215	0.666666666666667	0.27603025963728
Com_15403_pos	METHYLCHOLANTHRENE	C21 H16	268.12515	9.357	Full match	No results	No results	6423.38548159	4834.77660822	8958.10460384	7550.27248302	9410.33217812	7728.22154722	8806.64173544	8730.40161657	8183.08719637	8716.61721251	8507.14564231	7645.17394357	0.887644213604525	-0.171946564848	0.219172114269323	0.638888888888889	0.568321981968797
Com_15407_pos	Isoniazid pyruvate	C9 H9 N3 O3	207.06382	1.868	Full match	No results	No results	5664.92168962	7597.32595195	5827.57328337	6665.8624164	7396.43343427	7626.7130268	5037.08145093	6314.45155615	7434.37666064	8548.58167908	6170.36807777	5143.04499057	1.0551368934362	0.0774301862969	0.538645043311718	0.611111111111111	0.27399890910299
Com_1540_pos	mexazolam	C18 H16 Cl2 N2 O2	362.06009	1.085	Full match	No results	No results	668789.807203	834895.855659	807407.565769	783809.101539	724825.841479	486114.395809	756617.803285	816279.715872	516859.267377	716368.18355	827313.28754	610899.941814	1.01449092064062	0.0207559535072	0.913093727828214	0.527777777777778	0.134093550883965
Com_1542_pos	methionol	C4 H10 O S	106.04489	0.523	Full match	No results	No results	257130.393566	386861.480387	180593.687515	176942.405453	201619.535633	343819.240904	13370.4989267	501545.385024	361165.802081	385030.62194	550297.165202	263912.031594	0.745410645966953	-0.423892671079	0.895819835600898	0.722222222222222	0.324680407059638
Com_15430_pos	(2Z)-N-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-N-formyl-5-hydroxy-3-sulfanyl-2-pentaniminium	C12 H19 N4 O2 S	283.12263	7.669	Full match	No results	No results	9638.87163144	8954.83201925	7000.22513475	7882.88674047	8442.51969089	6108.32439465	9192.81747637	9394.25780951	5324.75808429	5690.08727508	5779.06790878	6081.61168976	1.15833689467277	0.212054912728	0.222462839938611	0.722222222222222	0.666872260755583
Com_15432_pos	Nicotinuric acid	C8 H8 N2 O3	180.0532	1.823	Full match	No results	No results	8113.40387388	9781.43619887	9504.84980812	6247.61890296	7707.65113306	9911.18409453	6084.6482778	8965.41167691	5936.47342028	8442.29838177	7979.22831121	8695.1982792	1.11198526632049	0.153137672641	0.333441711663169	0.694444444444444	0.42244500183277
Com_15444_pos	2,5-Dihydropyridine	C5 H7 N	81.05765	14.473	Full match	No results	No results	6797.52634784	7318.16256182	8973.89733976	7736.95681289	7486.46943585	9844.78698298	6314.94185775	6073.02303417	6963.48165389	6432.48877018	6951.699268	6316.75815338	1.23315874151437	0.302358526306	0.013923785245125	0.944444444444444	0.814735867819156
Com_1544_pos	2,4,6-Trimethylphenylacetylene	C11 H12	144.09352	11.581	Full match	No results	No results	776682.39245	872434.337667	778677.487685	824509.930723	860739.201522	875786.503069	807975.901095	846932.304791	810658.355388	814470.244307	782272.148837	783174.157425	1.02958358082451	0.0420609516278	0.301776384617862	0.638888888888889	0.1200255934548
Com_15454_pos	musk ambrette	C12 H16 N2 O5	268.10577	2.255	Full match	No results	No results	5862.11277848	4089.31255905	4443.38190911	4930.25842611	4725.49096925	5393.13811348	3713.13764185	5566.17936643	4180.13624855	5150.98540034	6217.65998376	5373.96796853	0.974890067498147	-0.0366885509144	0.857477383105205	0.555555555555556	0.0718311528953659
Com_15457_pos	1,2,3-Benzotriazole	C6 H5 N3	119.04818	9.537	Full match	No results	No results	4587.65986078	5295.51407621	3080.81934502	3585.17074748	3140.43759703	4914.66071961	5173.85667309	4335.08877309	4445.97302807	3950.78543897	3511.28680991	4606.73334349	0.945455088716118	-0.0809191664061	0.534520818609116	0.555555555555556	0.288234310827787
Com_15470_pos	Flurazepam	C21 H23 Cl F N3 O	387.15204	5.658	Full match	No results	No results	6813.57717423	7577.13986939	8282.57843581	7316.23124967	9061.82240937	7106.96248103	7505.821561	8804.87703968	6805.2729705	9601.6700096	10030.5624847	6830.93551389	0.931002675946127	-0.103142780413	0.457022558598264	0.583333333333333	0.253582501987461
Com_15485_pos	Chlorozotocin	C9 H16 Cl N3 O7	313.06881	15.238	Full match	No results	No results	5176.53625195	5062.90314026	5308.74954779	6086.66007635	3777.62351773	5529.54873818	5527.9854097	6114.21825443	7677.28739698	4342.00500038	5800.19782036	5304.59474737	0.890000701606503	-0.168121621501	0.291798933076118	0.694444444444444	0.443956049797236
Com_15494_pos	4-Nitroacetophenone	C8 H7 N O3	165.04209	15.981	Full match	No results	No results	5585.01487413	5054.42592931	4493.71973587	5248.15763036	5473.7764192	4126.75123573	6618.07773248	6262.7434538	7352.06406227	6538.07614297	5149.71815336	7988.44801011	0.751252850197956	-0.412629535574	0.00513450304152618	0.916666666666667	1.12326887285826
Com_15495_pos	Tricyclo[6.3.1.0~2,7~]dodeca-2,4,6-trien-10-one	C12 H12 O	172.08857	8.101	Full match	No results	No results	5498.44510584	4734.42116202	5926.44790366	4735.58120323	4671.79019588	5364.14744538	4232.09165937	5196.15930132	5216.88109096	5563.6710078	4449.52470979	6129.98476629	1.00462904487914	0.00666289055177	0.906483884404015	0.472222222222222	0.044347446322136
Com_15497_pos	17-Methyl-3-(2,4-cyclopentadien-1-ylidene)-5alpha-androstane-17beta-ol	C25 H36 O	352.27764	14.156	Full match	No results	No results	4557.26345445	2520.51612892	3037.53391978	2704.38037321	2225.66544345	3053.63136782	2789.88603789	1923.48444438	2508.60575143	3028.29627684	3329.80156747	2742.70378088	1.10881804825718	0.14902264556	0.491751339015763	0.583333333333333	0.381982556672764
Com_15512_pos	1-Naphthaleneacetic acid	C12 H10 O2	186.06765	9.609	Full match	No results	No results	5508.50212692	7853.49847863	5288.20037497	6569.64788974	5816.67496303	6230.78160122	3835.99986395	5642.31826701	5080.54424054	5568.07767087	3376.86337068	4294.28648779	1.34064266888294	0.422924756611	0.0175726622379511	0.888888888888889	1.19611881187036
Com_15513_pos	phosphanilic acid	C6 H8 N O3 P	173.02426	11.623	Full match	No results	No results	6532.1454418	6578.58877254	8687.86336129	5994.75055944	6416.78929265	8305.79402126	6334.32969887	9137.73376977	6720.84598928	5595.28012442	5529.85052845	5735.86571032	1.08864735946587	0.122536704156	0.382143784734552	0.694444444444444	0.360546947389002
Com_15518_pos	(4-Methylphenyl){1-[(4-methylphenyl)sulfonyl]-1H-pyrrol-3-yl}methanone	C19 H17 N O3 S	339.09397	5.558	Full match	No results	No results	5386.93808587	8720.63465903	5255.84018979	5071.78306457	6606.50458202	5816.12755729	6593.2786262	6213.74183211	5203.0186673	5625.73506696	4984.99633243	5070.49827602	1.09398753594742	0.129596301266	0.443526627069794	0.666666666666667	0.305683895770389
Com_15520_pos	Indole-3-butyric acid	C12 H13 N O2	203.0941	9.233	Full match	No results	No results	6140.55309011	8581.28766067	9994.32448984	7676.78147578	6128.54129099	8011.08297613	5863.9247309	7703.96704101	8989.41963151	7571.72113698	7652.45632409	7180.47933274	1.03493180679726	0.049535709525	0.787410800378309	0.611111111111111	0.108346925862322
Com_15522_pos	N-NITROSOSARCOSINE	C3 H6 N2 O3	118.03758	9.536	Full match	No results	No results	8684.74778655	5401.33168352	6824.5358915	6241.99185219	5957.40975183	4235.76903735	6146.5511623	5888.47139065	4836.22219479	4999.75823221	5077.08712028	5156.13095746	1.16326715841606	0.218182467284	0.254757591727722	0.75	0.572354772219958
Com_15523_pos	DIHYDROFARNESOL	C15 H28 O	224.21341	14.857	Full match	No results	No results	5379.07842354	7063.06329758	5676.77654305	6411.76490857	5658.50071765	7413.9540051	5574.30391324	7350.52236716	6097.07300825	6715.04745651	7766.80267349	6332.29386161	0.943947611235866	-0.0832213021514	0.442026752117182	0.611111111111111	0.251423744997487
Com_15535_pos	3,6-DIOXA-1,8-OCTANEDITHIOL	C6 H14 O2 S2	182.04274	4.759	Full match	No results	No results	6535.45014053	5798.41569591	5531.60032131	7127.9057291	7047.58789883	5063.22713904	5186.64473712	6614.4138977	5680.39222225	4223.21852696	5309.97513828	6341.88966426	1.11235138270627	0.153612595625	0.238442107190688	0.694444444444444	0.431427231308568
Com_15539_pos	4-(4-Methylphenyl)-5-phenyl-5-(trifluoromethyl)dihydro-2(3H)-furanone	C18 H15 F3 O2	320.10315	6.438	Full match	No results	No results	10185.2472973	8992.46134317	6348.42320408	6125.86246033	7144.56534324	9053.86847059	6960.92683971	8470.35317908	8095.14221047	5938.33274337	5795.93882059	8806.0862407	1.08586168723645	0.118840350061	0.510887303453456	0.694444444444444	0.31765527779935
Com_1553_pos	3-Hydroxynorvaline	C5 H11 N O3	133.07365	1.086	Full match	Invalid mass	No results	890543.020941	816742.657825	808772.038691	869660.425888	865079.225954	847789.457662	426188.103812	560628.763343	732917.243019	664626.114018	756419.549796	756390.596272	1.30827917246555	0.387670429029	0.0261174691621678	1	1.14128369438524
Com_1554_pos	4-Methyl-N-((7-oxo-4,5,6,7,8,9-hexahydro-1H-benzo[7]annulen-2-yl)methyl)benzenesulfonamide	C19 H23 N O3 S	345.14106	1.079	Full match	No results	No results	730675.923554	631613.174512	633687.483254	922899.690693	816459.335169	733187.651348	803206.046404	632140.669073	704056.495225	705539.292813	757707.96452	649881.215245	1.05079129124404	0.0714761488549	0.549893965736976	0.583333333333333	0.195661200875827
Com_15553_pos	all-trans-hexaprenyl diphosphate	C30 H52 O7 P2	586.31759	9.556	Full match	No results	No results	9715.85542343	8427.71875651	7835.46686216	9291.85425961	8435.57225665	8713.87891796	9780.34468183	8503.52492828	9077.20160021	8576.81143779	7827.77442215	8553.16765425	1.0019404440437	0.00279675640103	0.967920183878541	0.472222222222222	0.0267386782632657
Com_15568_pos	N-(4-Chlorobenzyl)-N-ethyl-2-pyridinamine	C14 H15 Cl N2	246.09221	1.212	Full match	No results	No results	4378.49086783	5936.15547401	5134.26832014	4316.41679796	6224.07632056	6784.72489167	8796.36968289	4527.19177953	4442.84892666	4584.24859413	6020.37406058	7442.59108998	0.915130302081493	-0.127950916755	0.648534326341073	0.388888888888889	0.309634554679733
Com_15574_pos	Isoprenaline	C11 H17 N O3	211.12011	7.821	Full match	No results	No results	7823.99848146	6340.72622031	8515.34486627	6326.91905239	6514.15294513	6250.08002033	6296.56160922	8468.43575431	6860.25765773	6510.37970258	6641.74005602	4264.66011212	1.06990380243911	0.0974810863619	0.473708894034997	0.472222222222222	0.34774873873161
Com_15582_pos	Plumbagin	C11 H8 O3	188.04691	5.188	Full match	No results	No results	4700.31991539	3859.6299385	4536.88149539	5874.87244364	4055.21954902	5523.56091405	4480.6013711	6028.37940822	5925.21044904	4909.58119071	5757.37022314	6584.01763874	0.847568603440376	-0.238597948069	0.0894857660536222	0.805555555555556	0.672654850158631
Com_1558_pos	2-(1-Methyl-1H-pyrrol-2-yl)-3-(3,4,5-trimethoxyphenyl)acrylonitrile	C17 H18 N2 O3	298.13049	11.917	No results	Full match	No results	422439.067857	440074.085887	554561.313582	521803.216032	451898.109987	510580.442276	445575.366262	523984.729678	597964.564417	390740.934338	372117.232179	357101.093429	1.07958087254114	0.110471321215	0.373470420215346	0.638888888888889	0.356253401391827
Com_1560_pos	Fasoracetam	C10 H16 N2 O2	196.1208	7.201	Full match	Invalid mass	No results	930841.562974	854829.565565	848274.082309	818499.130262	741769.815436	806836.672522	811214.787867	813217.794992	872709.420719	841023.803927	799958.653014	774026.050395	1.01809804442199	0.0258765018756	0.653628184644794	0.611111111111111	0.101409627242621
Com_15614_pos	fludroxycortide	C24 H33 F O6	436.22695	10.571	Full match	No results	No results	1156.62329583	657.230046596	953.744266736	1204.59434911	1625.66458459	731.586250805	1687.48714576	815.586056655	9675.01569915	938.913781771	1045.01992462	1623.11629732	0.400974792280824	-1.31841655196	0.249537420892385	0.666666666666667	1.99149050114312
Com_15623_pos	L-Azaserine	C5 H7 N3 O4	173.04334	8.781	Full match	No results	No results	7386.40837374	5778.86450357	5168.85763438	4940.7445602	5968.77191709	6966.46759669	7062.94194192	6108.2633805	6508.55900478	7793.46214431	5166.62032009	9203.71054753	0.865368933434541	-0.208612765651	0.215475195494402	0.722222222222222	0.548810753134638
Com_1562_pos	Methyl vinyl ketone	C4 H6 O	70.04173	1.095	Full match	No results	No results	616451.535754	560290.510307	842392.138898	765085.120722	758761.739182	723384.496105	795952.482914	179766.380237	851441.470952	605216.838523	701828.13013	452201.052552	1.18959345882645	0.250468619631	0.305477046590826	0.611111111111111	1.10039175052319
Com_15633_pos	hydroprene	C17 H30 O2	266.22366	14.226	Full match	No results	No results	5991.03379354	6161.73280551	5331.06508291	5414.52034725	6408.59890877	5651.70233731	4509.54900066	4736.53943399	4651.54560357	4560.62823939	5024.73742336	4031.06769974	1.27057380379856	0.345480179627	0.000209530060632676	1	0.946524245234938
Com_15644_pos	5-(Benzyloxy)-1H-indole-2-carboxamide	C16 H14 N2 O2	266.10442	8.721	Full match	No results	No results	5795.53922671	6797.9636333	6143.46554315	6853.31532319	6536.23371634	4975.04443926	5347.76403002	6008.67884999	4627.02277368	5687.08515495	5886.32361579	9098.65726225	1.01216815511183	0.0174489900254	0.788809669917915	0.666666666666667	0.115409813352601
Com_15645_pos	epicatechin	C15 H14 O6	290.0779	5.794	Full match	No results	No results	7921.96400805	5410.71545272	6175.79117191	7499.79839943	6359.42451963	7375.89762689	8805.19925871	7898.08096179	6581.28480142	7233.44569802	8374.72297998	5375.67425406	0.920376247119294	-0.119704343622	0.428470593710229	0.638888888888889	0.310125708937951
Com_15647_pos	1-[(Benzyloxy)carbonyl]-4-piperidinecarboxylic acid	C14 H17 N O4	263.11459	7.056	Full match	No results	No results	7006.72211635	9001.62176915	7848.84944399	7098.44226326	8940.43772858	8031.1700027	7195.31623999	8293.23589469	6596.52071196	7116.09446905	5459.63734668	8540.20170423	1.10940108471834	0.149781041174	0.203515448461906	0.666666666666667	0.436051787527431
Com_15648_pos	Kynurenic acid	C10 H7 N O3	189.04231	2.679	Full match	No results	No results	4404.68555609	5632.73999879	4736.20463272	7037.12633403	4305.25569564	6870.02376121	7176.20626994	6975.00376507	6737.34597048	5605.0948492	5541.01938921	5162.98393247	0.886777317249069	-0.173356226702	0.246019855614934	0.666666666666667	0.538808887950426
Com_1564_pos	Bis(2-phenylethyl)silane	C16 H20 Si	240.13302	11.133	Full match	Invalid mass	No results	394317.095263	529245.214496	536741.503561	477557.001524	551448.122021	628266.565072	599331.541219	644121.754611	707340.0929	665538.239628	673582.830113	557184.114985	0.810370579908578	-0.303346296107	0.0186551454070913	0.944444444444444	0.866015409025508
Com_1565_pos	Eterobarb	C16 H20 N2 O5	320.13605	5.982	Full match	Invalid mass	No results	601958.015591	681577.96123	684649.35928	608273.250157	630282.589894	527065.541729	629654.83453	624626.798451	614071.154785	584256.839872	629451.655252	694768.519331	0.988608678020201	-0.0165285243577	0.768202185960492	0.527777777777778	0.0828203137870586
Com_15671_pos	osalmid	C13 H11 N O3	229.07312	6.161	Full match	No results	No results	5726.63381005	6646.89365097	7038.08224894	8755.94032855	5812.43340943	6498.97111286	8280.89446115	9296.86803564	8181.55626142	6363.73135873	8994.45065696	7551.78750561	0.831714536862086	-0.265839646955	0.0511692257903705	0.805555555555556	0.740476721702495
Com_15699_pos	5-hydroxymethyluracil	C5 H6 N2 O3	142.03789	5.382	Full match	No results	No results	5840.92146222	5122.09838194	6204.44062114	5587.86553987	6838.80670495	6542.62693552	4143.1499673	4526.20825201	4798.48872064	4786.44078926	4979.90462448	6167.62070255	1.22906568981026	0.297562025418	0.0137861051762924	0.916666666666667	0.835170844537517
Com_15740_pos	Myxochlin A	C20 H26 N2 O7	406.17282	6.347	Full match	No results	No results	4946.13276075	5037.25109055	5830.87785372	4066.87722977	7280.11251668	7082.57238879	8886.69558625	5585.4635006	8129.59818503	6268.59879896	7730.85928709	4525.71080043	0.83263756956704	-0.264239438877	0.231798886101621	0.722222222222222	0.706151210750091
Com_15743_pos	Na,Na-Dimethylhistidine	C8 H13 N3 O2	183.10057	1.712	Full match	No results	No results	6507.73755655	7372.89279787	5688.41323262	7512.15176115	7793.01444208	7444.94350721	8321.49156878	7126.13724788	6607.51843778	6288.18641761	8934.23667165	8264.38685806	0.92923440048915	-0.105885530822	0.372160066966252	0.638888888888889	0.297431937873013
Com_1574_pos	Delavirdine	C22 H28 N6 O3 S	456.19418	0.981	Full match	No results	No results	628047.636697	774314.44587	843621.947383	752225.169481	819179.630915	538443.180478	470783.375188	561053.565193	643352.449612	562576.062175	434475.254135	550216.50458	1.3517113574428	0.434787113422	0.00921013372860897	0.861111111111111	1.17635587517367
Com_15751_pos	phthalazinol	C8 H6 N2 O	146.04774	9.902	Full match	No results	No results	6496.2374576	6106.16581204	5548.82600505	6203.9786815	5093.12769421	4928.7643094	5258.98954053	6265.8191604	4939.3778731	4887.81425464	5585.02339567	5411.54611799	1.06270847818012	0.0877458915399	0.342809159830293	0.638888888888889	0.253035857350512
Com_15766_pos	Dimetofrine	C11 H17 N O4	227.11494	8.21	Full match	No results	No results	5394.38722698	8678.10776616	7175.78459175	6176.54436727	7531.05040385	7657.41589185	6699.41056364	6378.92547349	6117.50872144	8245.88053257	6289.45349817	5978.71206241	1.07311527012203	0.101805053449	0.460607146223791	0.638888888888889	0.270807641239035
Com_15773_pos	2-Aminosuccinonitrile	C4 H5 N3	95.04816	9.817	Full match	No results	No results	4840.97499101	6905.15132402	4613.8921284	7868.35736719	5057.94180725	5949.75600179	6215.38309011	5824.13879586	7320.48577572	8220.13988992	6258.27985067	4718.46962141	0.913872130270503	-0.129935778543	0.439004131490453	0.638888888888889	0.37917268075288
Com_15778_pos	pentenylbenzene	C11 H14	146.10924	3.468	Full match	No results	No results	6287.06111499	4529.88782296	4698.42805344	5557.40589288	4339.46924523	4836.35926696	5797.88129813	5908.00961357	4887.00065898	6058.01297536	4606.35745511	5058.58733504	0.936030214826663	-0.0953729944836	0.372520435878577	0.694444444444444	0.29116684524881
Com_1577_pos	(1S,3R,17S,19S)-3-Hydroxy-9,9,16,16-tetramethyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.01,17 03,15 04,13 07,12 019,23]hexacosa-4,6,10,12,14-pentaene-24,26-dione	C26 H29 N3 O4	872.45678	9.815	No match	Invalid mass	No results	479684.084285	439479.225731	432598.642978	457067.999886	460433.665181	851994.020941	515730.619769	798955.708364	600054.198545	615707.547133	445676.694956	575318.559534	0.878870180506358	-0.186278016858	0.302076366104759	0.75	0.594877668220461
Com_15781_pos	[6,6-Dimethyl-3-(2-methyl-2-octanyl)-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-9-yl]methanol	C25 H38 O2	370.28865	15.789	Full match	No results	No results	4754.95250726	6506.66094599	8960.18150663	5124.3451213	4449.9986684	5246.44068428	5894.39243047	5087.21213596	5565.25572689	5999.78872358	4702.9311459	6339.24619165	1.04328085370025	0.0611275870975	0.88309675243488	0.527777777777778	0.0975023789327554
Com_15788_pos	Cedriret	C16 H16 O6	304.09394	7.895	Full match	No results	No results	5279.16344045	9127.51041822	6718.02183856	6109.74885938	5449.52877891	5672.59856111	6457.51111664	6859.80405064	6053.75640787	4540.12678511	4256.02900965	7137.8841062	1.0864311226601	0.119596713731	0.507767687263691	0.472222222222222	0.334479824154677
Com_15791_pos	Phenylisocyanate	C7 H5 N O	119.03686	15.094	Full match	No results	No results	5509.00486068	7443.00434865	7765.4148996	7028.3362286	8475.49485604	6360.85509838	6457.09811495	6250.02189294	6197.85233483	6338.22779333	7436.71948278	6199.73191277	1.09522870227735	0.131232160411	0.264441719699652	0.75	0.338869486305741
Com_1579_pos	Cyclopentanone	C5 H8 O	84.05736	1.172	Full match	No results	No results	509891.808947	671404.20625	670169.625192	636836.231236	674522.12391	680111.414587	709475.5292	728988.810544	896511.783661	675917.404855	625872.550657	721685.480858	0.881720344351008	-0.181606946807	0.0924946730968496	0.833333333333333	0.497006561941006
Com_157_pos	7-Hydroxycoumarine	C9 H6 O3	162.03138	12.231	Partial match	Full match	No results	13819278.2259	13895879.2816	15379903.5911	15726604.6183	14377074.479	15932339.9232	16950801.0883	17769086.3884	18113052.0428	19193630.0256	18558838.2329	18273038.9655	0.81877964260428	-0.288452861943	0.000135476164216401	1	0.795101381020523
Com_1580_pos	5-O-methyl embelin	C18 H28 O4	308.19752	12.062	Full match	No results	No results	74077.7038561	83810.0580961	83709.9831921	92371.8277518	96123.9237906	91318.4564358	371462.959641	352764.004392	289604.866136	379970.46801	350001.991141	332013.832724	0.251183833297052	-1.99318448246	2.5075695252629e-10	1	5.46258810775042
Com_15812_pos	Halcinonide	C24 H32 Cl F O5	454.19392	5.655	Full match	No results	No results	4354.74919209	6646.82743769	5564.0457041	8383.30863261	4677.99879701	4957.14913605	6637.38322013	5354.13632641	5915.63092266	6897.31048014	8687.93229438	5831.26374982	0.87947260106636	-0.185289461956	0.275427645467392	0.722222222222222	0.565801433448092
Com_15822_pos	1-{[(4R,7S,10S,13R,16S,19R)-19-Amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-L-prolyl-L-ornithylglycinamide	C45 H63 N13 O12 S2	1041.4128	7.808	Full match	No results	No results	6386.45576002	8613.30144437	7210.45006989	5776.51152259	6406.19124624	6231.01526223	7295.95747397	6673.56967392	6606.77898013	5514.90337355	5514.97779715	7589.731161	1.03643253945146	0.0516262156599	0.67377164023923	0.5	0.153969886035829
Com_15823_pos	4-Imidazolemethanol	C4 H6 N2 O	98.04791	12.196	Full match	No results	No results	5495.36180031	5335.57666936	4734.70168053	4585.66613474	3584.10683047	5144.19767932	5660.2577928	5067.33946699	5134.85965147	4426.57245402	5862.0244973	6390.29358702	0.887474338284815	-0.172222690948	0.171400999093736	0.694444444444444	0.488315128428418
Com_15835_pos	1-Deoxy-1-(6,7-dimethyl-2,4-dioxo-2H-pteridin-3-id-8(4H)-yl)pentitol	C13 H17 N4 O6	325.11468	7.684	Full match	No results	No results	5482.77352702	7802.22184445	4202.38100885	6229.4148252	5577.70169593	5937.28763731	5112.50923471	4798.88919205	5259.7131175	5330.57446073	4555.36755922	7565.59419627	1.07997918493424	0.111003506758	0.512851711892731	0.722222222222222	0.302639984879598
Com_15839_pos	Estradiol cypionate	C26 H36 O3	396.26483	15.1	Full match	No results	No results	7019.19831647	8261.28917908	5249.70185493	3594.95355123	5119.17055077	8347.617524	7833.7479974	5476.5438515	6969.33573699	6433.49465377	5028.89911444	4502.64421197	1.03717141238216	0.0526543467619	0.942427219565139	0.583333333333333	0.109965485217071
Com_15842_pos	1-(tert-Butoxycarbonyl)piperidine-2-carboxylic acid	C11 H19 N O4	229.13076	9.653	Full match	No results	No results	3315.60023205	5508.43823738	4743.44885134	2110.29375571	3301.75326485	2086.54250439	4372.80133182	3914.53760356	2799.55895221	2899.57417385	2699.02989199	7857.82435436	0.85832199684497	-0.220409123031	0.55758176608824	0.555555555555556	0.636854899164432
Com_15845_pos	2-(3,4,5-Trihydroxyphenyl)-3,4,5,7-chromanetetrol	C15 H14 O8	322.06768	8.118	Full match	No results	No results	5037.76848272	7259.57081695	6556.91320134	6195.42676542	6904.59488996	5349.14945336	8521.83859334	7149.84329293	6028.34963221	5666.79125359	8589.3811082	6303.52600286	0.882717985015835	-0.179975502546	0.230226180866493	0.666666666666667	0.474289501026496
Com_15846_pos	7-(4,5-Dimethoxy-2-methyl-1-naphthyl)-1,3-dimethyl-8-isoquinolinol	C24 H23 N O3	373.1674	6.545	Full match	No results	No results	5266.83485917	5309.26710705	4050.0962762	8859.87364286	7777.40995235	6493.63017761	5114.71424859	5685.53529006	6990.23014627	4566.74522282	3670.53320659	3866.62375253	1.26301698370611	0.336874039081	0.174577453777038	0.75	0.910109450267645
Com_15847_pos	5-Formyl-2-furoic acid	C6 H4 O4	140.01062	15.065	Full match	No results	No results	6361.52902605	6392.47500284	5989.70575057	6204.15306077	5253.8865346	4987.42757858	6486.57172682	5382.96238189	8776.88373381	7843.45563885	6656.70261755	4378.54763474	0.890298970106513	-0.167638207953	0.422949928440368	0.722222222222222	0.404180981847439
Com_1584_pos	Methyl N~6~-[(9H-fluoren-9-ylmethoxy)carbonyl]lysylserinate	C25 H31 N3 O6	469.21999	6.94	Full match	Invalid mass	No results	814662.206538	842212.936617	694495.67904	754450.144791	689843.884334	737248.808723	728546.262494	781453.430538	769012.170691	660347.374457	583507.261758	616969.45358	1.09495006829702	0.130865081824	0.149262920722588	0.722222222222222	0.377120277560524
Com_15871_pos	4-cyanopyridine	C6 H4 N2	104.03725	0.025	Full match	No results	No results	4451.01403452	7570.4590466	4605.32446722	5415.97708716	3796.74473626	6459.84145676	5965.26894304	4942.48188223	7638.31131691	7204.15152785	5790.99586348	4018.01631143	0.908325759659814	-0.138718300057	0.496120507301768	0.638888888888889	0.399137836185821
Com_15874_pos	Aceclidine	C9 H15 N O2	169.11003	11.577	Full match	No results	No results	6826.94839777	7641.53029243	7081.80207138	7224.72969981	3926.34619663	6308.881699	5800.21062748	5727.2465598	6714.85404018	5594.85229437	5755.94185333	7590.20445623	1.04913302591712	0.069197617537	0.781213772651146	0.694444444444445	0.151972222643912
Com_1587_pos	Toluene	C7 H8	92.06242	11.889	Full match	Invalid mass	No results	468224.425421	492275.827324	466734.249238	529137.415376	540391.920108	634202.054647	556336.125034	647029.925678	656192.846044	633813.968847	666763.035652	581905.268025	0.836700012233276	-0.257217638707	0.0107462780100722	0.916666666666667	0.72642575110676
Com_15882_pos	tolnaftate	C19 H17 N O S	307.10443	6.088	Full match	No results	No results	6765.54345523	5278.10487497	3926.0946756	5126.45423796	3185.55122547	4942.06663616	3673.99149153	6070.01579302	5860.52023839	3924.9349044	5365.93891891	3683.12420835	1.02257952564968	0.0322130454154	0.901478765470498	0.5	0.183710411218475
Com_15883_pos	1,4-Dihydroxy-2-naphthoic acid	C11 H8 O4	204.04174	7.281	Full match	No results	No results	3549.69198255	4113.39220523	4573.93755683	4397.34698437	3108.99296602	4691.11261869	4676.12026207	4672.31107952	4968.41599005	4609.99132128	4845.74552123	6357.18948411	0.810974373416554	-0.30227176852	0.0288243834651579	0.916666666666667	0.845821524438237
Com_1589_pos	(22E)-19-Norcholesta-1,3,5(10),22-tetraen-3-ol	C26 H38 O	366.29182	0.524	Full match	No results	No results	140923.195174	208460.165875	200079.630803	195016.168869	146135.52036	174713.835153	265866.444692	246019.56585	258185.711028	195435.4061	280618.452822	205449.836918	0.733911930070318	-0.446321145816	0.00649319834256079	0.916666666666667	1.23382080619274
Com_15910_pos	Myristicin	C11 H12 O3	192.07848	5.353	Full match	No results	No results	3109.55154216	3407.45591527	4430.74690685	5601.64958227	4122.86385442	3988.10000619	4778.35218156	5873.55159975	5169.83417676	4824.85457191	4403.49725443	4241.55000445	0.841890996370188	-0.24829464209	0.0939568931070365	0.805555555555556	0.736174208088893
Com_15911_pos	2-oxo-7-methylthioheptanoic acid	C8 H14 O3 S	190.06663	6.074	Full match	No results	No results	5487.97785885	5335.88499731	5945.32559157	4622.08577685	5092.16773523	5978.97946029	5369.60669274	6139.53568711	5283.34212474	6094.40919671	4383.64079397	5064.44854602	1.00394119207198	0.00567476292318	0.922619319684175	0.5	0.0399047648903164
Com_15912_pos	(9S,13S)-12-Oxophytodienoic acid	C18 H28 O3	292.20273	9.373	Full match	No results	No results	8732.53687527	6969.12008989	4905.76652556	5932.37758387	4949.99563618	5675.85267729	4758.02029991	6451.67341601	4941.40604863	5716.7808798	7730.63017618	4720.96631226	1.08293169048752	0.114942243036	0.54706522135219	0.638888888888889	0.340197660603432
Com_15931_pos	1-O-(indol-3-ylacetyl)-beta-D-glucose	C16 H19 N O7	337.115	6.155	Full match	No results	No results	5251.44774619	5870.81615396	5478.95651593	4947.38780365	4495.63393289	6118.89177986	5906.97811792	6438.76884072	6697.38924949	5055.18846707	5683.47054623	6906.66668289	0.876655282425259	-0.189918435913	0.0761854066736204	0.805555555555556	0.51932128980057
Com_15945_pos	Deanol	C4 H11 N O	89.08382	6.815	Full match	No results	No results	6084.64653065	5206.57216516	5489.70863007	5668.78844627	4327.61547471	5666.9584968	4894.85600371	5928.65935838	5145.63800327	6616.07363698	7122.81028069	6777.67802115	0.889232661965737	-0.16936715463	0.185570383547227	0.694444444444444	0.448815197152715
Com_15952_pos	Nisoldipine	C20 H24 N2 O6	388.1621	6.367	Full match	No results	No results	6629.29988276	8256.02139805	4751.21944222	5100.57836406	5668.32168329	7071.37741756	6228.71281576	7669.84785191	6473.87187895	4099.85046546	5846.12421074	6123.16644868	1.02840833729553	0.0404132112451	0.830903751870608	0.472222222222222	0.110063187332994
Com_15953_pos	2-Deoxypentose	C5 H10 O4	134.05765	10.453	Full match	No results	No results	5462.51843483	6902.96514036	5730.44536321	5719.07736497	6538.97856686	5747.62165039	5426.85829435	5652.33887337	7487.78199889	6544.72890015	6123.59619574	5147.92384228	0.99225957676573	-0.011210513464	0.96151273466824	0.444444444444444	0.0146772701973654
Com_15965_pos	Bortezomib	C19 H25 B N4 O4	384.19828	6.947	Full match	No results	No results	5696.12997635	5229.36209948	5763.75385656	5630.39282931	4957.90645752	5909.39377699	4831.56864244	6107.89214717	6458.96672895	8150.19438945	4419.11518774	5522.12293239	0.935110450418683	-0.0967913161327	0.621920813939931	0.555555555555556	0.193802818534787
Com_1596_pos	Kaempferol	C15 H10 O6	286.04668	9.765	Full match	Full match	Full match	835752.463376	778960.45843	784736.555139	776862.112398	768839.749494	835372.453026	764075.399429	751859.30512	726018.369605	776585.770709	755310.024211	804087.308705	1.04425304465085	0.0624713498653	0.0652662738383233	0.861111111111111	0.170934873955081
Com_15979_pos	etilefrine	C10 H15 N O2	181.10994	8.906	Full match	No results	No results	4019.29006794	5141.74806633	4864.85450367	4156.69747457	5444.72407307	6797.78315624	4354.41223536	5185.51774284	3737.98321418	6840.6225758	4311.53989107	5417.5129619	1.01934858885923	0.0276474974493	0.849546720651088	0.5	0.199994920533006
Com_15984_pos	9-Ethyl-9H-purin-6-amine	C7 H9 N5	163.08606	2.785	Full match	No results	No results	5946.42862548	5041.71113094	4689.72947829	5955.10026165	6012.93799846	3627.00455026	6210.80989972	5286.87009777	5041.95657885	5448.17609395	4543.27655069	5866.17303511	0.965294900472689	-0.0509583375278	0.63550619913154	0.472222222222222	0.220573541301872
Com_15990_pos	Tivantinib	C23 H19 N3 O2	369.14802	6.135	Full match	No results	No results	3260.96877615	1956.61130108	2329.85567118	1611.78087913	3194.63314069	1621.64060694	6303.88514578	6009.64573252	8299.50422499	5217.72085255	5569.3490335	5458.16726557	0.379168352724626	-1.39908954013	0.000166646762890614	1	3.97120649673893
Com_15991_pos	1-S-[(1Z)-N-Hydroxy-6-(methylsulfanyl)hexanimidoyl]-1-thiohexopyranose	C13 H25 N O6 S2	355.11367	6.31	Full match	No results	No results	7482.33602537	6504.1908394	7455.60013924	6954.36886101	6692.11958463	7322.66491865	5467.46342308	3290.1951415	7814.40219889	7670.66690141	5313.40772277	4832.86427598	1.23328043220619	0.302500887455	0.116667740001469	0.666666666666667	0.986335569037862
Com_15997_pos	nitecapone	C12 H11 N O6	265.05761	2.711	Full match	No results	No results	2983.41610365	4391.80658346	6372.75023404	4711.8193946	6029.38578661	4754.49480527	3066.50217074	4403.2875298	3543.10399292	3696.34972506	3153.48464539	2644.31429078	1.4260307460155	0.512005087424	0.0310803697085223	0.833333333333333	1.35310045463222
Com_15999_pos	3-[(2,6-Diisopropoxyphenyl)sulfanyl]-2-phenyltetrahydro-2H-pyran	C23 H30 O3 S	386.19293	7.533	Full match	No results	No results	7392.96024047	6319.67048136	5729.46296715	7593.75385178	5023.33352046	4654.96442907	5493.77340255	4999.66794287	6485.75828896	8039.89792813	4891.01925344	4312.67655547	1.0727980352694	0.101378500195	0.55219708011272	0.611111111111111	0.342794792060469
Com_159_pos	¦Á-Eleostearic acid	C18 H30 O2	278.22347	13.743	Not the top hit	Full match	Full match	11711279.9982	10165211.4777	8890044.07139	12173593.1438	11341934.008	13408458.8019	16258377.7532	16459815.3174	15187901.0982	16278189.9252	14354046.0637	14862755.888	0.724729490488685	-0.464485493629	0.00156969116084301	1	1.30200105211367
Com_16004_pos	DL-Carbidopa	C10 H14 N2 O4	226.09482	2.966	Full match	No results	No results	7011.93244745	6216.48447352	5880.98697917	7814.23098503	6004.51664194	5007.12125428	5690.43776077	4961.88860323	4085.16565231	6239.69990946	3895.593282	5102.21728198	1.26556362403513	0.339780038284	0.0346598398941699	0.833333333333333	0.948841975136767
Com_16011_pos	(S,S)-secoisolariciresinol diglucoside	C32 H46 O16	686.27579	8.343	Full match	No results	No results	5384.77579722	5900.58981151	4682.82416903	4972.99105606	5623.3728661	4988.84027287	4424.50989506	5083.88770123	6060.50244572	4514.24966054	5369.09341602	5477.35924683	1.02016810950301	0.0288069078462	0.714589418894114	0.444444444444444	0.0928517599621904
Com_16022_pos	3-(4-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}butyl)-4,4-dimethylcyclohexanone	C18 H36 O2 Si	312.24753	14.351	Full match	No results	No results	7717.29547748	5944.59196091	5113.40171208	5707.82474181	6332.02409908	7667.51027456	6368.84762849	5595.46273374	7086.98286972	4767.52361441	6590.89396727	3807.45201928	1.12465923764163	0.1694879431	0.302794700840848	0.638888888888889	0.504893443000555
Com_16029_pos	(+)-Sesamin	C20 H18 O6	354.10895	9.828	Full match	No results	No results	7338.92165699	4806.45649845	5036.33407071	5219.74075903	4849.9267909	4793.62928884	6326.26730695	4708.29350966	5182.86225632	4676.78590052	5310.21634404	6314.09955936	0.985438582662552	-0.0211621366062	0.828924629787339	0.527777777777778	0.151782209357641
Com_1602_pos	oxandrolone	C19 H30 O3	306.21826	11.583	Full match	No results	No results	797437.422534	771132.897866	842068.326406	758215.143653	795373.903208	830236.52748	803729.791054	815850.920071	798184.958207	791749.912665	822222.024468	808171.834789	0.990610316027891	-0.0136104498844	0.587157414312405	0.611111111111111	0.039898574895333
Com_16041_pos	Tyramine	C8 H11 N O	137.08384	14.173	Full match	No results	No results	5009.47515854	4944.51086349	4465.36246548	4373.56476142	3811.12392528	4048.63297783	4002.09202719	3834.31845327	4620.17634526	4588.92048037	4183.5441198	3424.82070594	1.0810744052505	0.112465820382	0.248418667473845	0.666666666666667	0.330436511033668
Com_1604_pos	Histamine	C5 H9 N3	111.0794	0.883	Full match	No results	No results	789113.813147	57423.9409881	648234.73126	802789.391749	759319.678681	828478.687729	724605.148543	810346.607888	724644.105122	708695.143727	738683.402705	747634.444011	0.872211314762948	-0.197250388982	0.394472449583189	0.583333333333333	1.62577587011365
Com_16053_pos	[4-(3,4-Dichlorophenyl)-2H-1,2,3-triazol-2-yl](1-pyrrolidinyl)methanone	C13 H12 Cl2 N4 O	310.03948	2.849	Full match	No results	No results	6823.79423314	7896.35021252	4881.25540625	7560.78799712	6163.88922099	6487.11089518	7335.27050592	6866.70007039	5849.66632061	7796.18071606	6921.07164971	4377.31179218	1.01703835601813	0.0243740892187	0.845267731808489	0.5	0.0903305345980893
Com_16055_pos	Precocene II	C13 H16 O3	220.10915	8.718	Full match	No results	No results	5852.47775775	4936.06362011	5427.7030078	3961.27245611	5398.39136898	4285.25792962	6193.41113383	5126.24327873	4132.35306821	5616.93693224	7844.04043022	4515.27842863	0.893290982469532	-0.162797896489	0.40067857183432	0.638888888888889	0.418227564659948
Com_16056_pos	Punicatannin A	C43 H34 O28	998.12334	9.987	Full match	No results	No results	3115.44541017	2566.39359756	5306.93110381	7501.38965967	7578.91620467	1629.39497132	1464.50824816	2879.82955538	1095.54141331	2862.24747875	1281.62090588	3176.76349331	2.17063961948272	1.11812022234	0.0514436289896025	0.805555555555556	2.82860314836772
Com_16059_pos	Diethyl ether	C4 H10 O	74.07299	0.028	Full match	No results	No results	4250.28173054	4039.31502732	3855.11257388	4240.46905357	3294.04299959	3197.57417226	4518.50065859	5358.23065093	5076.93036754	5978.55981103	5297.04268255	4154.32224737	0.752932693409745	-0.409407190447	0.00328243931187229	0.944444444444444	1.13174887566101
Com_16068_pos	nitrofuran	C4 H3 N O3	113.01105	0.587	Full match	No results	No results	6346.60890441	2557.33196397	2729.87994589	5131.0717715	2681.9670765	4606.89484431	4497.89515194	4274.15464874	4753.21873393	3393.51837284	3401.69730783	3777.01018027	0.998184878134962	-0.00262104679325	0.744995216624302	0.527777777777778	0.237630886221298
Com_16079_pos	2-[(2Z)-2-Buten-2-yl(pentafluorophenyl)boryl]-N,N-dimethylaniline	C18 H17 B F5 N	353.136	7.697	Full match	No results	No results	6553.70646966	5127.83852427	5501.62990587	6481.43675183	5928.30959584	4721.34135537	7837.3849484	2301.7334287	7252.45320191	7317.227191	5976.06879244	4960.95816719	0.962644626697684	-0.054924788951	0.8915080475304	0.638888888888889	0.119867314461894
Com_16081_pos	4-methylthioanisole	C8 H10 S	138.05079	0.755	Full match	No results	No results	3341.67053454	2279.00203923	2891.97663821	2816.62944428	2562.54351115	3455.41192497	7836.58487716	2945.22609196	6134.18000582	4521.63469324	5072.90879999	3027.67255832	0.587281214354782	-0.767876604491	0.0274932454155856	0.888888888888889	1.90221590482251
Com_16087_pos	2-(Carboxyacetamido)benzoic acid	C10 H9 N O5	223.04747	4.154	Full match	No results	No results	3223.33791275	4132.06605687	5615.4597853	4839.18676781	3686.10197716	4383.84552942	4534.70184052	4999.27298136	3464.48124816	4899.80698434	4512.29667878	3961.64739379	0.981336067350351	-0.0271808099506	0.789416291343378	0.583333333333333	0.131611796708846
Com_16094_pos	1-[3,5-Bis(trifluoromethyl)phenyl]-3-{1-[2-(6-chrysenyl)-1-pyrrolidinyl]-3,3-dimethyl-1-oxo-2-butanyl}thiourea	C37 H33 F6 N3 O S	681.22331	7.83	Full match	No results	No results	5976.66657957	7189.38161355	5605.27889158	3943.5424304	6927.38811517	4247.0854573	4834.1617012	4879.92029824	4662.80501583	5146.43106843	5619.75096836	5875.885565	1.09253659596031	0.127681605516	0.557503196267315	0.611111111111111	0.302954244308318
Com_16098_pos	Succinate	C4 H4 O4	116.01077	5.365	Not the top hit	No results	No results	4539.3640859	4825.03981142	3733.3301297	4556.75481268	4601.12050412	4841.02762629	3915.42704417	4258.84497057	5620.87873818	5045.0703304	4117.63710923	4421.01231678	0.989691556518965	-0.0149491244579	0.93063562013247	0.555555555555556	0.0365982247924756
Com_1609_pos	5-(Dimethylsulfamoyl)-N-(4-methoxyphenyl)-2-(1-pyrrolidinyl)benzamide	C20 H25 N3 O4 S	403.15763	1.11	Full match	No results	No results	628732.446664	442965.314077	586090.858235	644414.330613	397229.722446	585500.914278	652676.708713	669818.391235	604017.267297	661701.292788	685585.976815	577018.879206	0.85304814356173	-0.229300929525	0.0909477981419519	0.833333333333333	0.686302454517645
Com_16106_pos	(2E,4E,7R)-3,7,11-Trimethyl-2,4,10-dodecatriene	C15 H26	206.20288	15.66	Full match	No results	No results	5161.08239511	7996.05108078	5602.83869999	4913.43479532	5050.68287821	7162.69128369	5844.09670813	3928.76765489	4126.60358615	5063.28004228	3351.38489234	3830.6994913	1.37261469564027	0.456926705819	0.0226070695932889	0.833333333333333	1.25218606932493
Com_16107_pos	2-(4-Phenyl-2-butanyl)thiophene	C14 H16 S	216.09689	8.074	Full match	No results	No results	5308.70946779	4062.91405056	5455.52342874	4387.57810684	4868.16530717	5585.27725432	4148.17618328	4506.99432616	5757.16595171	5723.6794686	7183.82740856	6266.737374	0.88333396809715	-0.178969104324	0.283015130437191	0.75	0.449777233012451
Com_1610_pos	Remikiren	C33 H50 N4 O6 S	630.34392	9.1	Full match	No results	No results	723998.289131	814842.808159	712330.034222	737744.524838	698582.577481	821849.231601	753348.199568	680779.482744	820574.523251	734138.964829	754456.211689	787969.338156	0.995162665065134	-0.00699573314849	0.894909694749081	0.555555555555556	0.0391039763306449
Com_16111_pos	3,4-dihydroxyphenylpyruvic acid	C9 H8 O5	196.03714	6.538	Full match	No results	No results	4902.89057896	5320.3964786	6435.28233822	6718.47800452	6416.46117922	6187.88193402	5220.19331591	6463.15886897	3958.42884392	6518.51411958	7684.70398113	5984.99126326	1.00422551385335	0.00608328441249	0.865524719489135	0.472222222222222	0.162338322563134
Com_16113_pos	3-Aminotyrosine	C9 H12 N2 O3	196.08427	11.202	Full match	No results	No results	3627.68103641	2681.5437096	3978.83519463	2240.92979264	2488.81052392	3005.20922929	2863.04657508	2941.52388678	4032.09330438	4207.4568032	3539.7452987	3073.17738382	0.872487377145804	-0.196793835841	0.228781544243864	0.722222222222222	0.601574229197815
Com_16124_pos	Domoic acid	C15 H21 N O6	311.13596	7.616	Full match	No results	No results	6181.29559496	6068.18676302	6153.8002712	6242.10402651	5899.45342369	5784.50523312	6707.64540927	5917.0772427	4561.84702919	5407.91153565	6662.27077151	6090.6007715	1.02778121912983	0.0395331948157	0.580699047067992	0.527777777777778	0.140466931460135
Com_1612_pos	Dibutyl adipate	C14 H26 O4	258.182	13.274	Full match	Invalid mass	No results	336315.52446	423175.087024	413101.727623	308241.012644	454347.414302	401693.033232	499494.91649	496736.861815	524404.741155	546291.374846	596074.899675	617393.261316	0.712375505851358	-0.489290182876	0.00117076968833492	1	1.36282872862605
Com_16134_pos	pnb	C12 H9 N O2	199.06301	8.633	Full match	No results	No results	5593.9981818	5880.55379227	7435.53325898	6039.30094782	3896.74941297	5696.37022429	6718.89526149	6193.36551368	4864.30603955	5552.79616702	4922.15319109	6051.42352172	1.00698383653743	0.0100405263095	0.97336382777218	0.5	0.0685821342138235
Com_16149_pos	Methyl 4-amino-2-(2,3-dihydroxy-3-methylbutyl)benzoate	C13 H19 N O4	253.13027	10.476	Full match	No results	No results	2961.73563299	2539.88312096	3442.22524001	3161.78040583	2800.0675937	4909.40247759	3843.80973534	3940.05987104	3130.2265872	3468.42602666	4583.30804034	3796.32111961	0.870528191299403	-0.200037075829	0.187380037336103	0.777777777777778	0.638575825489889
Com_16156_pos	1-Hydroxy-2,2,6,6-tetramethyl-4-piperidinecarboxylic acid	C10 H19 N O3	201.13619	4.912	Full match	No results	No results	3059.81496533	5251.22098	4474.41745632	4633.46158249	4975.84866446	3822.67280199	2049.17785317	3342.17225594	5197.64229152	4804.45529192	6698.62121039	4333.19744923	0.992135182336093	-0.0113913879862	0.833605604351187	0.5	0.203878922162658
Com_1615_pos	Scoparone	C11 H10 O4	206.0574	9.247	Full match	Full match	Full match	829592.773273	861490.43032	780831.779285	835600.301041	786305.699381	800172.957503	763274.739906	818802.442715	488105.625457	627435.839377	663010.320014	688145.135427	1.20875944580421	0.273527163631	0.0399275601795711	0.916666666666667	0.79874788442323
Com_16170_pos	Clozapine	C18 H19 Cl N4	326.12975	7.961	Full match	No results	No results	2608.82081975	5292.73489588	4824.81572002	4551.91145272	7265.26245039	5056.67584268	5306.52499367	5084.35422249	7404.33457241	4997.85931295	5700.92964979	6493.36724632	0.846025899730248	-0.241226265064	0.224781504729273	0.777777777777778	0.827985734194319
Com_16177_pos	Diethyl 3-cyclopentene-1,1-dicarboxylate	C11 H16 O4	212.10421	8.925	Full match	No results	No results	2363.04653564	2818.10141146	2298.73171233	2639.54206256	2212.38032021	3310.36843803	2465.46193814	2615.87225139	2352.40458017	2367.71489326	2147.65761751	7312.61430543	0.81208562599814	-0.300296242243	0.607321652451141	0.527777777777778	0.455352081595506
Com_16183_pos	1-Ethyl-2-benzimidazolinone	C9 H10 N2 O	162.07902	0.582	Full match	No results	No results	3448.06534236	4442.85252664	3068.27329937	3140.87323685	3544.74152101	2963.05297903	3941.04055791	4249.16972221	3764.48998231	3843.47480284	3340.4730413	3507.42228665	0.909997123007698	-0.136066110707	0.18613356530273	0.75	0.414538735275371
Com_1618_pos	Pyridoxal	C8 H9 N O3	167.05792	6.764	Full match	Full match	No results	433660.261512	452921.929859	479811.116203	497581.104087	450366.696743	518959.737966	491348.936721	694422.858347	629807.282746	836612.29864	618714.902465	725827.582486	0.708904056317122	-0.496337709795	0.00466145214568512	0.944444444444444	1.3163506183618
Com_16201_pos	4-Vinylpyridine	C7 H7 N	105.05762	14.94	Full match	No results	No results	4190.7899232	4254.88019543	5134.76626339	4408.01965979	4395.03891782	5302.92935595	4649.65845546	4580.3747351	4827.64724097	5074.93149912	4427.34490073	5737.05856117	0.945025421347884	-0.0815749562846	0.332933477584256	0.722222222222222	0.23731005329721
Com_16203_pos	Ergosterol	C28 H44 O	396.3401	14.931	Full match	No results	No results	3848.16807298	5608.09549471	3609.08105997	4436.16910688	5197.42747646	4475.75171869	2483.12630553	2187.51558651	2249.73958357	3671.55826935	6497.44270783	4076.25643042	1.28390610269963	0.360539696134	0.135921618668264	0.75	1.27506677010528
Com_1620_pos	7',8'-dihydroaigialospirol	C19 H24 O8	380.14747	11.585	Full match	No results	No results	726224.738466	728645.152067	663803.683728	642359.902003	670833.820019	637804.192514	641233.432502	689634.144825	117292.40565	632229.200298	608374.122294	559145.026624	1.25301303871749	0.325401427266	0.256223881092479	0.861111111111111	1.42273090731408
Com_16211_pos	5,6,7-Trimethoxy-2H-chromen-2-one	C12 H12 O5	236.06816	5.877	Full match	No results	No results	5662.77455976	4030.68808088	5088.26090271	4308.01404925	7099.1971639	5317.58628166	6073.83378335	4594.09896446	4796.54089816	4395.98362293	4302.9428745	6112.67327845	1.0406409245732	0.0574723494231	0.758862140981791	0.527777777777778	0.136574493931806
Com_16228_pos	lipid II	C94 H156 N8 O26 P2	1875.06038	14.5	Full match	No results	No results	1786.70454788	1491.31489534	3091.39297501	1212.9498548	1154.1941601	1662.4352896	1756.15989626	2836.06785701	3102.23620581	7223.89286391	2897.87556563	2193.46219613	0.519697673479504	-0.944255494352	0.0355963441227957	0.861111111111111	2.39507976503422
Com_16229_pos	Cerlapirdine	C22 H23 N3 O3 S	409.14662	5.481	Full match	No results	No results	3649.74556018	5515.12569778	3168.54855191	3392.8097994	3998.83492467	4441.94208321	3541.25063409	4356.25146344	3493.7211705	3210.25932838	4277.93697236	4177.90673276	1.04812701616433	0.0678135589429	0.71925548966073	0.472222222222222	0.150385858008122
Com_16231_pos	1-Phenyl-2-propanyl methanesulfonate	C10 H14 O3 S	214.06621	2.42	Full match	No results	No results	4986.36140947	4920.69706016	4365.63955795	6663.94497659	4083.51196251	6104.21804178	6466.10103758	5749.83560265	4211.43157189	5932.11140949	5249.23783626	5560.97244532	0.938337774615936	-0.0918207499241	0.490031183310263	0.611111111111111	0.294837899641237
Com_16232_pos	2-Hydroxyfelbamate	C11 H14 N2 O5	254.08995	8.647	Full match	No results	No results	2165.98821598	3984.36289924	2958.91416818	4617.33540954	4320.36011401	3038.27012352	5751.95675942	3802.4298238	4733.4857571	3520.17385725	3207.40609051	3810.13964174	0.849334468643338	-0.235595294667	0.257943105316131	0.666666666666667	0.711714845416489
Com_1624_pos	Alanyl-N-(5-amino-1,5-dicarboxypentyl)glutamine	C15 H26 N4 O8	390.17375	1.093	Full match	No results	No results	607312.615995	575904.099555	618373.407914	434150.925078	560012.391854	636440.107337	528550.742467	497458.761233	467582.762812	650605.178823	840663.30279	752368.587993	0.918379162488901	-0.122838186448	0.557956330634627	0.416666666666667	0.272392620766396
Com_16250_pos	(1S,4R,5E,7R,8S,11E,14S,15E,17S,18S,19S,20Z,35R)-30-Chloro-8,14,18,24-tetrahydroxy-1,7,11,17,19,21,25-heptamethyl-34-oxa-32-azapentacyclo[25.6.2.0~4,35~.0~23,28~.0~31,35~]pentatriaconta-2,5,11,15,20,23,25,27,30-nonaene-10,22,29,33-tetrone	C40 H46 Cl N O9	719.28302	6.099	Full match	No results	No results	3294.46367582	2977.1294984	2905.9951658	3024.84496166	2818.05687995	3103.61534762	5567.41632727	3742.13669476	5578.38908771	6150.18622257	6162.47583053	5358.71711839	0.556648751142681	-0.845160829855	0.0003743000556608	1	2.27072672003806
Com_16252_pos	6-[(2,7-Dihydroxy-5-methyl-4-oxo-3,4-dihydro-2H-chromen-2-yl)methyl]-2-oxo-2H-pyran-4-olate	C16 H13 O7	317.06792	8.162	Full match	No results	No results	3304.69511115	4118.91724921	3695.98573716	3291.19544668	5443.29038659	5570.32822893	5599.12741435	6111.20735619	5320.79624455	4536.53519584	5019.24635693	4140.26474691	0.827424266774382	-0.273300825202	0.105272176948242	0.777777777777778	0.821893930336732
Com_16266_pos	Triethanolamine	C6 H15 N O3	149.10481	5.078	Full match	No results	No results	5010.05628973	4242.9718328	2095.57745878	3438.24832919	3001.25411418	4290.09134622	3099.49498116	4094.16798771	3919.64530582	4322.13545432	3825.83772734	4326.77503278	0.935990609530472	-0.0954340390656	0.500196673970298	0.583333333333333	0.392769642809241
Com_16268_pos	(Z)-N-[(2R)-2-Amino-1-hydroxy-3-{[(1E)-N-hydroxy-5-(methylsulfanyl)pentanimidoyl]sulfanyl}propylidene]glycine	C11 H21 N3 O4 S2	323.09888	5.454	Full match	No results	No results	3773.41079933	3428.3923709	3578.11010637	3728.73866458	4924.71870932	4236.17988818	2966.04533753	4536.79080219	3487.9277489	2809.37715931	4448.39380276	2806.34793494	1.12418343904695	0.168877467063	0.251722957582444	0.694444444444444	0.52381256031596
Com_1626_pos	isopropylmalic acid	C7 H12 O5	176.06819	1.219	Full match	No results	No results	648216.424973	623333.172677	645353.067567	670073.789143	619198.55156	692091.7684	623676.550976	630712.919076	642468.270093	675115.978143	599634.785071	575511.395559	1.04033681320036	0.0570506822763	0.191660753971802	0.694444444444444	0.160034070747345
Com_16289_pos	Triisopropyl 3-(2-cyanoethyl)-2-(4-methoxyphenyl)-5-(trifluoromethyl)-1,1,3-indanetricarboxylate	C32 H36 F3 N O7	603.24547	7.113	Full match	No results	No results	3255.93513722	1192.75321298	2973.31882254	1488.5883744	3539.07877689	4538.87877068	2222.39022414	1323.50018199	1624.09400567	2235.59423008	2649.18763013	5206.07252819	1.11321227601771	0.154728723279	0.724707425500803	0.583333333333333	0.497043032328234
Com_1629_pos	Ethyl Linoleate	C20 H36 O2	308.27033	14.959	Full match	Invalid mass	No results	871972.522784	767098.533406	682975.783315	698661.612223	661163.534493	659237.343701	599900.955474	621024.50055	672246.518904	680352.73843	634083.384738	692177.801578	1.11316606644608	0.154668835597	0.0755332279277794	0.805555555555556	0.420318671412845
Com_16306_pos	N-(4-coumaroyl)-L-homoserine lactone	C13 H13 N O4	247.08386	10.474	Full match	No results	No results	3328.79571539	4631.72083398	3640.23583325	3178.891927	3062.02387989	4502.75778904	3495.21807656	2543.19979597	2257.82296536	4215.24557213	7073.98271628	4137.91550595	0.941873443647437	-0.0863948720856	0.995315620384346	0.472222222222222	0.111097530855052
Com_16311_pos	2-Aminoadenosine	C10 H14 N6 O4	282.10709	8.167	Full match	No results	No results	3527.76774179	2959.34583258	3325.36048679	4601.29151159	2550.17997265	4309.63267166	3909.93235079	4859.45031756	3746.57206196	3665.6872327	4826.84711787	4654.96716184	0.828944395324566	-0.270652764312	0.0935733977555403	0.833333333333333	0.799164421128901
Com_16313_pos	glaucarubolone	C20 H26 O8	394.16279	9.391	Full match	No results	No results	5411.51680986	5939.5888574	5991.89942871	5716.00325198	5276.92223803	4716.12779166	5256.11027985	5793.87981705	6910.60473103	4401.91565779	5751.96597269	4495.94307489	1.01354287527301	0.0194071195255	0.784015463715947	0.583333333333333	0.122480595309347
Com_16322_pos	Mannopine	C11 H22 N2 O8	310.13804	7.577	Full match	No results	No results	3657.34296899	4098.17100754	3623.22234594	3483.21355807	2809.11174782	1906.08415933	3688.17316165	1779.86815041	5124.69449202	4299.21728193	4954.12577044	2509.4058768	0.875720031181981	-0.191458382805	0.652875818168744	0.666666666666667	0.470040581995381
Com_16323_pos	4-Aminopyridine	C5 H6 N2	94.05289	15.526	Full match	No results	No results	4599.00291554	4709.67645968	3217.44405829	4684.08076459	4143.60862883	5257.65420517	6595.39830542	5938.85280591	4162.22332917	5150.33332326	5338.46763281	5170.77932285	0.82245710309446	-0.281987660741	0.0624000546016024	0.833333333333333	0.779897377463419
Com_16324_pos	Acetylcarnitine	C9 H17 N O4	203.11531	7.552	Full match	No results	No results	4834.68735631	4097.17265303	5265.87608161	2465.15699175	6067.57853878	2441.04330826	3797.75177393	4936.69017243	4404.99086006	3844.4620663	4348.02602971	2069.4198974	1.07564413274657	0.105200854065	0.818693461591779	0.611111111111111	0.395517301440661
Com_16327_pos	Chlorphenesin carbamate	C10 H12 Cl N O4	245.04495	8.181	Full match	No results	No results	7307.76999778	6420.00755789	5414.09382063	5196.43065294	3778.24069608	4741.29972634	3954.00681359	4301.79967529	4952.97807473	3403.18089389	6693.78507579	5747.3367558	1.13095872134728	0.17754627363	0.381217396239316	0.638888888888889	0.529816036725315
Com_16332_pos	Casimiroin	C12 H11 N O4	233.06815	8.027	Full match	No results	No results	3749.31565743	3680.06779205	3194.89236538	4102.45742499	3932.76838838	2278.5777561	4175.52127702	3390.33380873	3958.78863761	2996.79390851	4367.07774792	3452.13146591	0.937219030807071	-0.0935418455815	0.502802495239334	0.388888888888889	0.324356539650349
Com_16336_pos	3beta-Fluoro-5beta-pregnan-20-one	C21 H33 F O	320.25135	15.566	Full match	No results	No results	4750.06013665	2948.42125946	3913.1897473	3268.20399662	4017.32864436	3567.13634858	4804.25745496	3935.63200356	4578.96890279	3910.12273676	4629.61572752	4667.75719749	0.846868744699112	-0.239789709799	0.0566602136371273	0.777777777777778	0.697684097187971
Com_16349_pos	N-Heptanoylhomoserine lactone	C11 H19 N O3	213.13598	0.606	Full match	No results	No results	2925.22513682	2848.2144716	2760.1310833	2712.15693504	4227.20283378	5323.95246132	5285.3135389	4193.93283278	4667.86333713	3961.45985566	4379.9675117	4268.69834603	0.777243336006425	-0.363561752767	0.0577142616913739	0.777777777777778	1.13688323206835
Com_16354_pos	ribisin A	C13 H12 O5	248.06782	9.849	Full match	No results	No results	4160.34972146	4368.77875972	4255.09443652	4230.15879959	3244.07096109	3611.08049794	3749.62534941	3817.2901074	3594.89703036	4922.38794165	4464.92560795	3249.33479734	1.00298642600063	0.0043020812501	0.930538510400012	0.5	0.0917267397722479
Com_16358_pos	Atagabalin	C10 H19 N O2	185.14112	10.115	Full match	No results	No results	3416.03620258	7152.40044792	4110.08210281	4951.06733555	3275.88926752	5081.95361684	5949.25865658	3660.77449741	3790.86131737	4744.78973959	5377.93453282	3316.86746477	1.04273181773865	0.0603681559701	0.856883924356789	0.5	0.131803016131177
Com_1635_pos	N8-Acetylspermidine	C9 H21 N3 O	187.16812	0.933	Not the top hit	Full match	No results	666650.654434	636455.071159	527781.358514	736494.93503	674057.316815	695575.653309	707054.384335	757168.544599	806786.610379	695810.100803	559625.754883	809022.818511	0.908094534517089	-0.139085602019	0.226875741725221	0.805555555555556	0.374629299698713
Com_16369_pos	4-Nitrobenzamide	C7 H6 N2 O3	166.03756	4.771	Full match	No results	No results	3328.77100763	3565.2293596	2814.3076862	2953.58354376	2423.13221096	2834.53020097	3198.95280271	3479.57751412	4120.90750092	3280.71755089	3705.01445532	2831.21815031	0.869189793647862	-0.202256860934	0.0957857526730136	0.75	0.573765065160778
Com_16379_pos	Hydantoin	C3 H4 N2 O2	100.02709	7.763	Full match	No results	No results	5268.63661904	5369.52631345	6691.11257873	3567.25164907	3917.06634665	4054.98761501	4379.92143224	4828.52632715	6864.94416757	5297.95079768	5491.45583906	4428.03828237	0.922588975934524	-0.116240041222	0.457429828918713	0.666666666666667	0.437060619808896
Com_16381_pos	(4R)-2-[(2R,13R)-2,13-Dihydroxy-13-{(2R,2'R,5R,5'R)-5'-[(1S)-1-hydroxyundecyl]octahydro-2,2'-bifuran-5-yl}tridecyl]-4-methyl-2-cyclopenten-1-one	C38 H68 O6	620.49915	15.206	Full match	No results	No results	5575.12344843	7051.87131576	3650.78352533	1652.70384971	2883.53226084	2487.63841429	2233.07377329	2009.6576865	1720.97304273	2617.30087899	2779.36332861	3376.1648458	1.58121669020319	0.661035088417	0.170549740873698	0.722222222222222	1.50286004838665
Com_16383_pos	(Z)-N-[(2S)-2-{(Z)-[(2S)-2-Amino-1-hydroxy-3-methylbutylidene]amino}-5-carbamimidamido-1-hydroxypentylidene]-4-hydroxy-5-phosphononorvaline	C16 H33 N6 O8 P	468.20958	6.361	Full match	No results	No results	4844.68528384	5356.31495635	5859.74051882	3950.61520663	6553.45144499	4295.09695398	4278.13025569	4743.69478397	5381.96881346	3683.23895742	3935.24675564	6360.25209481	1.08728512076409	0.120730310535	0.466521292495538	0.666666666666667	0.344761091916892
Com_16387_pos	S-Benzyl [1-(4-hydroxyphenyl)-2-methyl-2-propanyl]carbamothioate	C18 H21 N O2 S	315.13042	5.277	Full match	No results	No results	3354.84555681	2901.26648612	3298.39704889	3155.49490603	3751.16624652	3078.3844062	2596.79545293	2781.16308135	2107.92244878	3399.70356306	3737.26363413	3597.62632624	1.07239548803244	0.10083705449	0.406914406451254	0.583333333333333	0.346002873014411
Com_16395_pos	Nandrolone	C18 H26 O2	274.19206	14.412	Full match	No results	No results	3896.85280775	4163.19716214	4255.7659469	4780.56589381	3199.24149736	3730.38114426	4657.63943006	3258.74647466	4031.60423316	5379.41114312	3110.39304089	4828.65444836	0.950905474318553	-0.0726261591745	0.730285722708749	0.583333333333333	0.151627670949478
Com_16400_pos	1-Pentadecene	C15 H30	210.23493	15.013	Full match	No results	No results	7027.29780666	5362.43627814	4116.4225915	2015.80062295	1831.99101826	4157.4602877	1845.12139825	5031.38194225	2139.85536344	4417.52317469	4476.78553161	1954.68542664	1.23387733439623	0.303198976453	0.532180509335378	0.555555555555556	0.857100824395076
Com_16429_pos	belfosdil	C27 H50 O7 P2	548.30376	15.42	Full match	No results	No results	5949.45772638	5793.34776206	2368.44509078	4997.95213891	1654.56739476	4501.72388925	5005.32662042	1393.21310295	6775.75696829	5819.6089691	3554.98922665	3812.87230078	0.958414275559602	-0.0612786976896	0.916353133082709	0.472222222222222	0.201334727483308
Com_16432_pos	3,5-DI-TERT-BUTYL-O-BENZOQUINONE	C14 H20 O2	220.14577	15.245	Full match	No results	No results	6720.85895467	5844.38270899	6027.01771974	5053.331466	5288.70393054	4517.41153263	5472.14610272	5240.10119889	5102.54530575	4148.88951615	4290.90900151	4097.35106542	1.17987353698293	0.238632234719	0.0625838091774994	0.805555555555556	0.673180078971539
Com_16433_pos	4-Amino-5-[2-(dihydroxyboryl)-1-pyrrolidinyl]-5-thioxopentanoic acid	C9 H17 B N2 O4 S	260.10141	11.011	Full match	No results	No results	4264.08391366	3623.69307206	3631.56877879	4367.61997246	2909.8388988	4466.42394279	3704.73483892	4421.56616566	3482.02784533	3516.4337887	3747.42078286	3251.92246907	1.05148785192296	0.0724321823838	0.591796929870475	0.611111111111111	0.174558979497187
Com_16452_pos	Methylsulfonylmethane	C2 H6 O2 S	94.00852	1.61	Full match	No results	No results	3457.34562662	5691.63334398	3838.79524312	5129.35406914	3252.55035798	6206.43940002	4062.76084444	4623.0678355	4171.91528265	4996.38299856	4454.17858109	4278.12560349	1.0372252631316	0.0527292506702	0.948129997804117	0.5	0.176496161273996
Com_16471_pos	2-[(beta-D-Mannopyranosyloxy)methyl]acrylonitrile	C10 H15 N O6	245.08902	8.728	Full match	No results	No results	2411.89398739	3010.26004031	1921.40696672	2223.26343618	2383.54440415	2320.90791314	3601.92687596	2536.65602756	3222.47638781	2160.43217961	2790.86098068	2403.58806893	0.853752544186514	-0.22811012224	0.153636278589513	0.75	0.60378739890118
Com_16476_pos	Methyl (E)-2-naphthyldiazenecarboxylate	C12 H10 N2 O2	214.07372	8.384	Full match	No results	No results	3012.96569735	4173.31801782	4326.76696326	3136.15524679	4265.09883119	2856.24089684	3619.62704162	2453.86939019	3266.31491649	5295.48395439	4451.46194759	4024.15714884	0.942002781771325	-0.0861967747077	0.735679390514269	0.583333333333333	0.186352121122891
Com_16485_pos	(9Z)-9-Cycloheptadecen-1-ol	C17 H32 O	252.24458	15.059	Full match	No results	No results	6297.80691864	4991.16970507	4509.26023725	4725.1783137	5436.43947649	3869.54259501	3759.64567217	4619.55503703	5071.36643186	6090.24765585	5057.01676252	3694.60426968	1.05432411073877	0.076318435359	0.596855175673	0.583333333333333	0.278748086938871
Com_16499_pos	N-4-hydroxyphenylacetylglutamic acid	C13 H15 N O6	281.08873	3.081	Full match	No results	No results	4092.45915617	2597.95215359	3738.4827068	2265.22725646	3411.16069126	4321.57668592	2018.94953357	4536.0549621	3181.06227397	3043.84932234	3700.44358345	3020.63982778	1.0474775227207	0.0669192862088	0.755605928334276	0.583333333333333	0.193575371175508
Com_1649_pos	Adapalene	C28 H28 O3	412.20434	0.88	Full match	No results	No results	815499.583682	739514.822846	726721.147139	740590.481434	727951.726118	776799.119022	760974.451795	563109.422226	573702.38423	815000.015563	494392.663177	539487.857284	1.20829449983609	0.272972128232	0.0537880231078978	0.75	0.8131858373127
Com_16518_pos	Encaleret	C29 H33 Cl F N O4	513.20642	6.303	Full match	No results	No results	2784.7067519	4008.81823654	5545.01904867	4107.49771305	2784.54966747	3354.72099048	3921.06014872	4296.36807106	3870.17558554	4181.5439668	4924.350854	4532.61866928	0.877913761675509	-0.187848865507	0.218265194021674	0.722222222222222	0.620014599413897
Com_16521_pos	Pyruvic acid	C3 H4 O3	88.01584	7.812	Full match	No results	No results	2441.03170189	2827.12905178	2089.09544659	2476.95061376	3582.61015184	3855.5645831	3689.55631545	1910.20894898	2011.03826954	3506.75070411	2800.85250902	3387.21586577	0.99807917549957	-0.00277382885407	0.961832082705202	0.444444444444444	0.24584079710344
Com_16524_pos	Loperamide	C29 H33 Cl N2 O2	476.22332	9.092	Full match	No results	No results	3795.48618824	4306.20134365	4812.74613312	5970.05066837	5614.70038792	5684.22823952	5252.3332734	3808.20116206	6495.4896322	4556.44398799	5316.17459732	5996.59582779	0.960483179126857	-0.0581677465903	0.727817251194523	0.583333333333333	0.26944028535391
Com_16525_pos	Dhurrin	C14 H17 N O7	311.09952	4.642	Full match	No results	No results	3167.31329383	4079.98030399	3670.6845008	3230.39092099	3894.99175459	3436.73109469	2562.59527591	3634.48955171	3659.51654278	3011.39609435	3740.48045008	5713.1525087	0.962299413677555	-0.0554422451545	0.927172770404635	0.444444444444444	0.0640358769399913
Com_16533_pos	1,4-Naphthoquinone, 2-(3,7,11,15,19,23,27,31,35,39-decamethyl-2,6,10,14,18,22,26,30,34,38-tetracontadecaenyl)-3-methyl-	C61 H88 O2	852.67516	11.399	Full match	No results	No results	6616.44679904	2617.46819033	1580.19640377	1873.9214988	1454.07696045	1299.0667681	868.892401466	2182.16137374	826.417922374	2200.91944026	764.696121705	767.875902815	2.02880716817213	1.02063174792	0.0760852210477627	0.777777777777778	2.62159668045711
Com_16538_pos	Rufinamide	C10 H8 F2 N4 O	238.06596	3.014	Full match	No results	No results	4181.21631603	4000.54310956	1930.7430386	2585.5721618	3183.89558696	5625.43686767	2096.11530731	5088.57895389	5595.38442899	2785.74550724	3590.54173756	4551.55045434	0.907182509311516	-0.140535269833	0.65956057865225	0.583333333333333	0.399800422230786
Com_1653_pos	(25S)-5beta-spirostan-3beta-yl beta-D-glucoside	C33 H54 O8	578.37942	12.486	Full match	Invalid mass	No results	368669.308332	273422.040283	316326.438353	329044.433406	365001.316652	432521.774071	532157.672811	628140.379703	414255.899878	445570.329742	447509.153255	508246.749777	0.700628110462954	-0.51327922206	0.00252076817736438	0.972222222222222	1.40862217928323
Com_1654_pos	1-Pentofuranosyl-2,4(1H,3H)-pyrimidinedione	C9 H12 N2 O6	244.07032	11.469	Full match	No results	No results	375578.596505	371174.608437	441775.893466	460741.834611	484772.556296	524746.946095	588043.042583	584223.554265	576991.881489	598953.700579	658276.145905	627409.084774	0.731663593030911	-0.450747621546	0.00158428919797025	1	1.26879721735843
Com_16554_pos	Z2CN	C3 H6 N2	70.05301	8.553	Full match	No results	No results	2497.41518331	2582.25733018	2628.54529708	3352.69271424	3022.37186529	2800.48870373	3393.40214259	4489.78057171	3493.07204236	3439.42372499	4587.65693597	3978.29054963	0.722095679636593	-0.469738084102	0.00128711978601198	1	1.27845704760154
Com_16555_pos	Edaravone	C10 H10 N2 O	174.07897	5.845	Full match	No results	No results	2272.85756278	2578.79844288	2337.28275853	2490.62330274	2430.20312657	3030.66350333	2229.52252149	2431.69683684	2940.03652327	2718.79949982	2591.38643296	3041.62907657	0.949060453647141	-0.0754281073258	0.438568159754117	0.666666666666667	0.228150249103054
Com_16556_pos	Oxazole-2-ylamine	C3 H4 N2 O	84.03213	7.472	Full match	No results	No results	6551.24946867	3609.57604178	4269.97835982	4755.22594051	5331.58667444	3215.99700519	3559.29252291	3250.30820471	3858.71528185	4491.00855249	3992.90313713	4147.78813947	1.19028303167557	0.251304665839	0.233357745500623	0.694444444444444	0.617323936475024
Com_16567_pos	Ethyl 1H-imidazol-2-ylacetate	C7 H10 N2 O2	154.07397	14.816	Full match	No results	No results	4840.62527318	5361.14551543	4591.6590341	5303.81967772	4939.65832379	4722.17473687	4828.25410636	4373.18368835	5678.90296985	3952.16943031	4097.77164381	5202.17318262	1.05782031957604	0.0810945933582	0.352372079759492	0.666666666666667	0.249153599382724
Com_16568_pos	4-Amino-5-[2-(dihydroxyboryl)-1-pyrrolidinyl]-5-oxopentanoic acid	C9 H17 B N2 O5	244.12337	9.661	Full match	No results	No results	6497.07076161	6425.43178236	4835.68838502	6438.09987528	4274.74070744	5586.33757479	5399.55281337	4594.60510178	5575.79677312	5446.14664058	4135.47248982	5433.84593724	1.1135164845962	0.155122916068	0.277712111238001	0.75	0.403614810303147
Com_16569_pos	2-Methyl-2-propanyl 3-[ethoxy(oxo)acetyl]-4-oxo-1-piperidinecarboxylate	C14 H21 N O6	299.13576	6.418	Full match	No results	No results	4792.89197208	4692.94014767	4000.65842042	5399.26849904	5782.15849349	4380.48140768	5245.19687116	4680.94448621	5328.94181003	3518.00563793	4383.40966569	3867.53662613	1.07490975481465	0.104215541911	0.404821449478477	0.666666666666667	0.300895271677434
Com_16575_pos	isoxazolin-5-one	C3 H3 N O2	85.01626	11.673	Full match	No results	No results	3211.96187516	3267.85323503	3813.19339502	3079.78056016	3046.79058824	3344.31365321	2945.55352568	3208.35224204	3780.78969936	3852.9714179	4443.56151198	3091.44614599	0.926895604348781	-0.109521236694	0.376216740633777	0.583333333333333	0.270756977689171
Com_16576_pos	1-{[7-(2-Amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}prolylarginylglycinamide	C46 H64 N14 O12 S2	1068.42277	8.634	Full match	No results	No results	3467.34424206	3173.43207387	3874.70729738	2749.13154543	1150.88505698	3279.03096762	4720.347528	3880.92088979	2954.05896738	1365.61588209	1260.29166682	2926.51911273	1.03429889948876	0.0486531667896	0.784271323940983	0.5	0.392527209598684
Com_1657_pos	4-nitro-6-oxohepta-2,4-dienedioic acid	C7 H5 N O7	215.00671	0.936	Full match	No results	No results	460715.292254	472811.474625	457613.529535	477163.282787	494237.029816	492975.788324	515006.743165	540659.620217	512593.999597	588758.335148	476884.842242	551705.358697	0.896380091786603	-0.157817487315	0.0128222118601038	0.916666666666667	0.4260205906581
Com_16580_pos	Stiripentol	C14 H18 O3	234.12502	7.098	Full match	No results	No results	4000.53083013	5069.80477535	3001.07897861	4095.12901801	5372.79219108	4890.95330778	3924.15667903	4114.67638083	5750.07909997	6143.30288926	3993.81222362	3727.73877049	0.955757312030169	-0.0652837624334	0.734961155331337	0.5	0.187890071288037
Com_16587_pos	irisflorentin	C20 H18 O8	386.09834	8.991	Full match	No results	No results	4995.58524721	4074.06560694	4161.3313555	5825.68637914	4658.28531142	4851.52268553	5346.64062932	4054.60305911	5522.58381987	4046.36516521	5696.05072107	4002.65705954	0.996427352749579	-0.00516346960072	0.986073624124832	0.583333333333333	0.0496707059316388
Com_16593_pos	PYRIDOXAMINE	C8 H12 N2 O2	168.08976	6.776	Full match	No results	No results	5568.75587058	5381.34730124	6115.07357423	5396.64624259	2986.87807366	4707.10778225	4308.51881409	4298.45105927	3720.28759362	5936.94033749	3717.71577101	4996.46491877	1.11777692091381	0.16063229265	0.4524635350941	0.694444444444445	0.415937534202682
Com_16594_pos	8-Azaguanine	C4 H4 N6 O	152.04469	9.542	Full match	No results	No results	3171.87506289	3248.599019	4127.90961498	4478.26787848	4916.20585674	4792.81598252	4464.645106	5576.03338335	4741.87285727	4676.98549889	5458.3218988	5600.53446739	0.810516898547822	-0.303085829938	0.0391903620074113	0.805555555555556	0.89368489345951
Com_165_pos	4-Nitrophenylalanine	C9 H10 N2 O4	210.06349	1.005	Full match	No results	No results	20783425.6154	19077786.9659	20063448.8946	20340511.2511	18411277.9205	19204080.7903	19374796.1913	20839472.0729	20071390.7927	18710858.6212	21324704.4194	18101019.3322	0.995425605989551	-0.00661459599881	0.907508510515803	0.555555555555556	0.0384972124917066
Com_16607_pos	Epirizole	C11 H14 N4 O2	234.11139	7.992	Full match	No results	No results	5238.01876616	3949.32921581	4758.00070351	4588.04932252	4746.21139323	3808.48738599	4052.2501094	4680.85704068	4595.71383334	4211.16615691	5108.43730498	4563.71984062	0.995441465493988	-0.00659161060844	0.898311071298291	0.527777777777778	0.0925296328674041
Com_16608_pos	1-(2-Deoxypentofuranosyl)-5-methyl-2,4(1H,3H)-pyrimidinedione	C10 H14 N2 O5	242.0897	2.333	Full match	No results	No results	4925.94642525	5106.79391685	3392.26367454	3415.75650355	3345.40480517	3504.27459811	4496.1801423	3011.84897011	3995.9383076	4325.88118028	4365.77090189	3148.16269724	1.01485010959615	0.0212666612913	0.928251626279583	0.444444444444444	0.182928379843511
Com_16618_pos	Pyridoxine phosphate	C8 H12 N O6 P	249.04039	8.149	Full match	No results	No results	5778.86332573	4418.83373775	3339.86002029	3829.12158273	4166.45721006	4472.31608676	4210.91165567	4267.6289878	5167.53218937	4208.12398197	3223.67458944	4670.43510692	1.00998688795469	0.0143365634666	0.955708689643715	0.472222222222222	0.104848861958026
Com_16621_pos	Atosiban	C43 H67 N11 O12 S2	993.43882	5.662	Full match	No results	No results	6234.31056505	4302.61979427	5246.08975406	5144.75003874	4634.50395238	3158.43713073	6041.57930147	4157.82201558	5021.0842296	5172.80282395	4057.53280081	5456.44319759	0.960325587819396	-0.0584044762452	0.660598592867292	0.527777777777778	0.309006745838209
Com_16623_pos	medorinone	C9 H8 N2 O	160.06326	7.868	Full match	No results	No results	3532.99410161	3467.79624684	2749.57745413	2783.05899141	3020.3749349	3449.23470113	4332.92652695	3086.70140285	3226.5802014	2940.3145504	3996.02559257	4233.59976447	0.871053698222183	-0.19916643488	0.155973763174078	0.722222222222222	0.519318349494089
Com_16629_pos	Morphine 6-beta-D-glucopyranosiduronide	C23 H27 N O9	461.16709	8.256	Full match	No results	No results	3219.78317327	4019.34579406	3028.1751008	4727.97799142	3978.13379286	4482.71679443	4234.95250995	3454.25920256	3481.81578566	4235.19619432	3897.0397146	4925.17154569	0.96812413565114	-0.0467360490341	0.68918037135632	0.555555555555556	0.244302720780274
Com_16638_pos	alpha-Ketoglutaric acid	C5 H6 O5	146.02121	9.931	Full match	No results	No results	3114.76750603	3544.31478711	3640.5666695	2510.70791279	2935.63922795	3012.47693945	2805.11039427	3697.9468037	2619.62610011	3519.60922854	3553.44015248	4892.96682815	0.889503548399516	-0.168927734197	0.356669838654922	0.638888888888889	0.414622227997985
Com_16640_pos	5-[4-(2-Methyl-2-phenylpropoxy)benzyl]-1,3-thiazolidine-2,4-dione	C20 H21 N O3 S	355.1256	5.858	Full match	No results	No results	4607.06015592	3954.10063706	5068.91510761	4737.31231332	3514.73735659	3004.78238325	4492.50184596	6143.99290229	4437.1660585	4202.6607653	4591.55976368	5392.84822333	0.850522469151637	-0.233578745294	0.127643098339502	0.666666666666667	0.69486984902589
Com_16646_pos	1,3-Benzodioxole-5-boronic acid	C7 H7 B O4	166.04426	6.064	Full match	No results	No results	2424.20556068	3681.71078516	2982.73114299	2747.91385351	1761.8393672	3611.43327798	3587.3633689	2280.17519843	2006.76634346	3464.05590222	2025.90609816	1629.01375763	1.147836445384	0.198917087795	0.400185123840129	0.694444444444444	0.598975726356411
Com_16651_pos	Decanoic acid	C10 H20 O2	172.14603	0.45	Full match	No results	No results	3365.33641954	4772.53459412	3099.95220057	3850.75042712	4516.81131403	4256.04386946	3598.69561417	3797.66105409	3218.0036842	3411.07164189	3751.35324589	4041.43067518	1.09364711199764	0.129147297637	0.329252416366499	0.666666666666667	0.340771291297195
Com_16664_pos	1-[3,5-Bis(trifluoromethyl)phenyl]-3-{3,3-dimethyl-1-oxo-1-[2-(4-pyrenyl)-1-pyrrolidinyl]-2-butanyl}thiourea	C35 H31 F6 N3 O S	655.20852	9.238	Full match	No results	No results	4333.69791412	3438.73787137	4322.16791658	4757.42476744	4339.08692726	4418.00132824	5040.4306957	3209.98763047	3514.56173851	5916.73537248	3917.23932708	3020.93049265	1.04018018190573	0.0568334562762	0.597856716519978	0.611111111111111	0.260639726780275
Com_16667_pos	ethyl ethoxalylpropionate	C9 H14 O5	202.08356	6.45	Full match	No results	No results	3864.48574204	2795.01183225	3393.99546518	4153.85219705	4686.39183243	4313.09508431	3713.55221247	5171.59083745	6081.34343712	3777.02653624	3612.93100736	5705.07162791	0.826998528363138	-0.274043332752	0.175429291698664	0.666666666666667	0.720241669762198
Com_16669_pos	Jasmonal	C14 H18 O	202.13544	4.255	Full match	No results	No results	2737.27985017	1629.10819656	2296.98292481	1519.35638214	1764.15439867	1575.12888737	1993.78604731	1278.66080473	1686.17668207	1708.70285007	1169.496	1486.21289948	1.23586474674337	0.305520863081	0.139772420989412	0.722222222222222	0.835094144203657
Com_16675_pos	UNII:O96C083460	C5 H10 N2	98.08437	9.142	Full match	No results	No results	3103.0749411	4393.10285781	4546.56987321	4309.03505382	3974.46919617	3521.48710975	5479.53065731	4173.13333297	4108.89548172	2964.08635359	4285.51318249	5576.91365953	0.896933724004436	-0.156926709055	0.414688632346927	0.583333333333333	0.382379961279354
Com_16686_pos	Hexanal	C6 H12 O	100.08865	10.436	Full match	No results	No results	2997.37474712	3883.19342003	2712.90706086	3884.6504205	3041.47044027	3378.58643957	3344.92749334	3500.15054678	4943.67727911	3250.15131303	3401.90043833	3038.22296888	0.926400423659028	-0.110292181791	0.451844366305245	0.611111111111111	0.286635716642678
Com_1668_pos	Metirosine	C10 H13 N O3	195.0891	1.104	Full match	No results	No results	408383.986227	465467.673557	382749.1816	430438.211611	398874.245591	486724.503445	647571.314229	690681.683206	735077.700136	727254.943015	808080.042483	669824.576168	0.601295701556602	-0.733853449617	1.58224059973253e-06	1	2.01532356745021
Com_16692_pos	1-O-{[(1S,4aS,7S,7aR)-1-(beta-D-erythro-Hexopyranosyloxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-yl]carbonyl}-D-erythro-hexopyranose	C22 H34 O14	522.1936	7.732	Full match	No results	No results	1756.9533604	4766.6638121	1795.60769395	1969.17597501	1657.54703771	1953.2337724	3362.13281174	3042.20909774	6004.7862888	3389.04500378	1922.66037649	3179.88485089	0.66500975545377	-0.588552590301	0.0787045934635586	0.805555555555556	1.71473207902385
Com_16693_pos	pyrazinamide	C5 H5 N3 O	123.04327	6.301	Full match	No results	No results	4322.54694073	3831.568552	5233.29790868	3789.04324574	3951.9610851	3384.48361555	4410.50947702	4399.76210065	4136.99893418	4202.70750812	3650.38156587	3003.16186152	1.02980146874523	0.0423662328805	0.745495456948242	0.527777777777778	0.187835336007181
Com_16695_pos	3-Bromo-4-tridecanone	C13 H25 Br O	276.10954	8.368	Full match	No results	No results	2327.77354883	3811.23289494	3269.30165948	2962.22476448	4081.62326753	2479.9360559	2209.21610236	2914.98086313	4192.49056062	3017.50502059	3736.89630319	5726.39922635	0.868544674732343	-0.203328037135	0.496398618211102	0.583333333333333	0.461692409524405
Com_16697_pos	trichodermamide A	C20 H20 N2 O9	432.11543	5.848	Full match	No results	No results	3518.25414269	2961.99162261	3906.12326374	4384.4510436	4049.31650987	3566.93469642	3189.23197636	5998.25228308	3245.40731193	3302.81773127	5039.98355387	4754.94934893	0.876870667756247	-0.189564023878	0.415960713065849	0.583333333333333	0.430209539789358
Com_16705_pos	1-O-[(2-Oxo-2,3-dihydro-1H-indol-3-yl)acetyl]-beta-D-glucopyranose	C16 H19 N O8	353.10988	4.929	Full match	No results	No results	2218.50416221	2629.3147356	3064.73145122	2022.44623421	2867.65748787	2723.16221633	4104.80546042	2953.49203388	2104.57692558	2584.65491851	2748.44323932	2754.53162965	0.900021013925833	-0.151969408631	0.41008596857381	0.611111111111111	0.375911823380276
Com_16708_pos	(10E,12Z)-10,12-Hexadecadienal	C16 H28 O	236.213	15.379	Full match	No results	No results	5136.70989833	5803.98288185	3464.69567164	4747.24632103	4567.30179832	5656.08535675	3296.49096312	4986.09168089	5105.21649361	3668.07748182	4159.07037595	5190.12723878	1.11251427159047	0.153823843424	0.349118733540367	0.666666666666667	0.428749647314118
Com_16709_pos	4-nitrocatechol	C6 H5 N O4	155.02146	5.095	Full match	No results	No results	4848.54491772	2834.28706874	3287.40698456	4632.38437147	2899.89356375	3577.03051687	4989.10990361	5120.34291426	4023.4297746	3061.25186884	4035.73134533	3128.71412719	0.906438203010562	-0.141719428199	0.456004171432068	0.666666666666667	0.411513471314236
Com_16711_pos	2'-Deoxy-8-nitroguanosine	C10 H12 N6 O6	312.08329	6.543	Full match	No results	No results	5363.76877742	3955.78613153	4422.89572827	4979.61823796	4474.6158098	5637.44015704	3955.55039319	4962.31375677	4676.13179999	5048.09488989	4546.95190327	4776.38364396	1.03106330091043	0.0441329079787	0.69478699428206	0.555555555555556	0.115410929493416
Com_16717_pos	Benzoyl cyanide	C8 H5 N O	131.03682	10.858	Full match	No results	No results	3129.76232576	4004.05205508	4554.69518772	5362.1268321	4602.46604809	4132.24754655	4565.66429597	3741.80473854	5644.16516543	4588.20342909	5070.03113695	3876.60366251	0.938110558289511	-0.0921701375019	0.508558895581579	0.583333333333333	0.294988839345078
Com_16722_pos	5,8,11-Trioxododecanoic acid	C12 H18 O5	242.11461	11.364	Full match	No results	No results	4259.9453023	4231.34026988	5049.49668833	4050.72125327	4156.0592789	5016.65898857	3879.77227741	3835.28341688	3043.41331072	3284.26430712	3891.69800927	4428.01020121	1.19683808917687	0.259227994603	0.0244819732449561	0.888888888888889	0.727556697650907
Com_1672_pos	N-(4,6-Dimethyl-2-pyridinyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1-piperazinecarbothioamide	C18 H20 F3 N5 S	395.14113	1.082	Full match	Invalid mass	No results	627482.179688	654186.004731	687921.1534	653845.291656	772486.905268	781978.664702	735198.613505	695233.480012	556999.677016	580952.583038	715901.176596	596353.597432	1.07660106030779	0.106483751332	0.248761063414413	0.666666666666667	0.317339406870671
Com_16731_pos	moricizine	C22 H25 N3 O4 S	427.15795	5.654	Full match	No results	No results	2639.81795581	3766.78976933	4929.34078483	2832.3324011	2338.64507769	5481.08931336	3037.04761103	3455.38768645	4389.11956165	3012.7686271	2763.46168803	2739.0467227	1.13358797039253	0.180896353606	0.599085996805984	0.527777777777778	0.363569719683238
Com_16732_pos	Pyrrolo[1,2-a]pyrazine-3,6(4H,7H)-dione	C7 H6 N2 O2	150.04266	0.016	Full match	No results	No results	4594.87267383	3065.8671107	2654.7126923	4320.43285414	3805.43735144	3407.86743609	3101.4018169	3231.11665058	5061.34387946	3823.57846384	5522.44251353	3752.54937824	0.892079214173984	-0.164756271713	0.41721652604392	0.638888888888889	0.429481719851381
Com_16734_pos	(22E)-Ergosta-5,7,22,24(28)-tetraen-3-ol	C28 H42 O	394.32219	15.307	Full match	No results	No results	3354.40308057	3142.65972001	2898.97437329	2576.27047695	2886.45432081	3529.54471469	3994.75282914	5763.43534019	3535.70842611	3944.48070557	3965.06548823	3534.20099911	0.743332988527381	-0.427919459791	0.0101111826328176	1	1.13901064621423
Com_16735_pos	Limaprost	C22 H36 O5	380.25576	14.185	Full match	No results	No results	3757.6658932	5961.43888109	1243.87097717	1014.96929226	1130.41102931	4601.62790465	991.380462367	907.121414455	995.157688513	888.344706119	1979.38374849	918.411337307	2.6512748408312	1.40668623299	0.0662241739514473	0.916666666666667	3.04606687928722
Com_16755_pos	1-Nitrosopiperidine	C5 H10 N2 O	114.07912	10.022	Full match	No results	No results	5898.19081222	2775.70801669	2079.08393129	3357.33484421	2726.24828304	2526.43496142	2539.91461493	2863.15037114	3068.91328237	2446.99698077	3267.26375849	2145.4949828	1.18560594117766	0.245624582249	0.478474929311428	0.555555555555556	0.534684631451952
Com_16759_pos	15beta-Hydroxy-7alpha-mercapto-pregn-4-ene-3,20-dione 7-acetate	C23 H32 O4 S	404.20404	10.088	Full match	No results	No results	4941.12574611	5173.80269775	3109.37328972	4911.68770011	3454.41219339	5125.48743595	5037.56893322	5761.84819896	4936.9767306	3059.47728811	3495.71112217	4777.50756587	0.986951878397033	-0.0189483511281	0.944951401371856	0.527777777777778	0.0386994481234815
Com_16762_pos	S-Ethyl ethanesulfinothioate	C4 H10 O S2	138.0179	15.98	Full match	No results	No results	3488.26538158	3350.65763188	3284.56655201	2666.61457301	2639.87714477	2977.25173768	3801.56428119	2839.59781519	3463.00047474	2308.78978081	3421.47420817	2880.48944974	0.983559477972104	-0.0239157968514	0.91896555627696	0.555555555555556	0.12325379198526
Com_16768_pos	S-(6-{4-[(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]phenoxy}hexyl) propanethioate	C24 H27 N O4 S	425.16534	7.428	Full match	No results	No results	3285.8528631	3374.804822	4236.50614201	5785.68191326	3796.19722496	4947.61864129	3355.9588144	3836.34959955	4651.29979414	3496.29857477	3154.97630129	4734.80024278	1.09457633359741	0.130372568738	0.492927216326356	0.611111111111111	0.391591617336257
Com_16774_pos	Ephedrine	C10 H15 N O	165.11501	8.377	Full match	No results	No results	5835.88261283	3979.72843899	3104.23947925	4633.06264082	3893.01227515	3635.37847305	4107.82608576	3271.32200942	4627.96817559	4189.66781546	3762.37398625	3708.85526525	1.05971310570909	0.0836737393233	0.676925928566519	0.527777777777778	0.210836952317699
Com_16791_pos	Diisononylphthalate	C26 H42 O4	418.30692	9.865	Full match	No results	No results	5244.3406087	3503.43235001	2616.32040081	3640.55885788	2821.62643729	3153.35606759	4361.01976145	3497.09408491	3704.9720698	4009.78815783	3845.67437035	2954.17100594	0.937732883519327	-0.092751070338	0.484958586644313	0.694444444444444	0.385022760849706
Com_16795_pos	Ethyl Mesilate	C3 H8 O3 S	124.01926	6.125	Full match	No results	No results	2106.33637216	1884.78778896	1460.75176411	2016.1077592	1438.86187019	3097.42377805	2101.20082338	1859.17177165	2239.12929829	3002.35136648	2279.13054289	1970.60389916	0.892405387285179	-0.164228871998	0.338647923390835	0.666666666666667	0.550949222578398
Com_1679_pos	3-(1-hydroxyethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione	C9 H14 N2 O3	198.10002	4.399	Partial match	Full match	No results	496585.908402	563909.377946	648698.754694	641586.610451	535170.874332	522264.76638	710289.328494	499474.155457	488688.323183	577502.610392	591438.001643	601355.75762	0.982549357434176	-0.02539821328	0.840550290505255	0.527777777777778	0.0658560468294933
Com_16800_pos	(1R,5S)-8-Thiabicyclo[3.2.1]octan-3-one	C7 H10 O S	142.04571	2.059	Full match	No results	No results	2530.06825753	2991.01162865	3534.98828289	2470.78540058	2704.74919547	3369.58868419	3716.50844797	3210.91128911	2563.31560219	2121.04795706	3898.20608409	3683.09776143	0.917058903511728	-0.124913692501	0.549957206947332	0.666666666666667	0.293826856670433
Com_16814_pos	4-Nitrosomorpholine	C4 H8 N2 O2	116.0586	4.477	Full match	No results	No results	3480.37600623	3544.40900064	3259.50112635	3172.66612679	2025.07952244	2708.78470697	3186.38763938	2235.53163925	2702.27768903	3454.28803646	2119.55303675	4046.57306426	1.02514596581725	0.0358293430653	0.80565146987377	0.555555555555556	0.186891566136576
Com_16822_pos	(9Z,11E)-9,11-Tetradecadien-1-ol	C14 H26 O	210.19835	14.889	Full match	No results	No results	3675.01278608	5037.89354307	4004.26228836	4716.99104961	3638.35713446	3409.45831827	5490.04599163	4670.18881592	3713.91189659	4926.21475135	4455.01604447	3775.50018508	0.905704039843269	-0.142888402238	0.289158173219425	0.694444444444444	0.399769450237153
Com_16833_pos	Quinuclidine	C7 H13 N	111.10458	3.081	Full match	No results	No results	2257.99795995	3112.87807585	2422.9309978	2540.00402009	1930.31796816	2755.5588207	3045.30966107	1954.80218293	2872.41337566	2904.73778134	3174.74309376	2034.16685696	0.939542433821472	-0.0899697733896	0.626713875729571	0.638888888888889	0.219054270142824
Com_16835_pos	(4E,6E,8E,10E,12E,14E,16E,18E)-19-Cyclohexyl-6,10,15-trimethyl-4,6,8,10,12,14,16,18-nonadecaoctaen-1-ol	C28 H40 O	392.30731	15.622	Full match	No results	No results	3382.02214487	5590.75032798	3237.04224808	4237.12258968	4037.56976673	2844.25468676	4965.1311951	2312.09894885	3028.0089875	4058.74867326	3048.93990732	3394.12016293	1.12119517887853	0.165037445931	0.433692038501066	0.611111111111111	0.471254955834665
Com_16837_pos	4-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2,5-difluorophenol	C14 H13 F2 N5 O	305.10967	8.346	Full match	No results	No results	1574.27470898	3499.74598831	3956.10493402	2551.48293273	1235.85313267	4240.75515597	3099.74473623	2678.30358893	3412.74053568	3070.82786536	4031.89409212	2418.20170416	0.911633119212712	-0.133474756884	0.45081830808876	0.527777777777778	0.718802152543914
Com_16845_pos	methyprylon	C10 H17 N O2	183.12561	3.108	Full match	No results	No results	4668.98973254	2311.90675562	2215.00046981	3746.03112692	3324.65365706	3956.20325056	3112.20423817	5128.13292921	2180.65025697	2505.63416473	3764.62816346	4787.6743306	0.941517597167914	-0.0869400355129	0.802430067867183	0.444444444444444	0.202900903621835
Com_16847_pos	Ethyl cinnamate	C11 H12 O2	176.08334	7.085	Full match	No results	No results	5179.01213439	4802.14143444	5010.95805148	4576.49782332	3609.00676509	5034.39033264	5283.8679372	4411.72780375	4282.82806193	5252.61847021	4785.00850867	3932.61641902	1.00942225039528	0.0135297929984	0.912949895525189	0.527777777777778	0.0717058816441945
Com_16856_pos	2-(1H-1,2,3-Triazol-4-yl)-2-propanol	C5 H9 N3 O	127.07517	12.289	Full match	No results	No results	1623.46519623	2085.96650152	2102.83711771	3151.71631574	1673.15366038	2664.1943282	1897.75200891	3462.12467386	4041.29385366	3607.61468675	3863.24500632	2946.77929259	0.671146927617139	-0.575299458804	0.0285035095905475	0.861111111111111	1.58124750199029
Com_16868_pos	Visnagin	C13 H10 O4	230.05742	9.914	Full match	No results	No results	4889.40980368	5223.0147878	4753.65752876	4132.61145776	3284.30483206	3494.41997231	3904.81165403	5404.01095054	4063.32711304	4336.56029893	3898.10261231	3337.52169937	1.03339772644113	0.0473956148327	0.780161296214946	0.555555555555556	0.247674048995417
Com_16870_pos	S-{2-[({[6'-(Dimethylamino)-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthen]-3'-yl]oxy}carbonyl)(methyl)amino]-3-(methylamino)-3-oxopropyl} octanethioate	C36 H41 N3 O7 S	659.26775	7.959	Full match	No results	No results	2682.71312204	2502.58640906	2250.64546312	2954.58302818	2908.86854477	3886.60017078	2185.94982762	1822.61360038	4044.43446572	4227.22872825	1340.24524658	1595.52073077	1.12946931498363	0.175645076643	0.363170490892324	0.666666666666667	0.830806273166677
Com_1687_pos	Methyl 2-[(E)-2-(4-methoxyphenyl)vinyl]-2-[(trifluoromethyl)sulfanyl]-4-pentenoate	C16 H17 F3 O3 S	346.08629	7.216	Full match	No results	No results	420258.710026	430421.568659	466353.208762	496876.207845	426783.587707	441174.344004	549370.608774	544989.695501	537458.384166	538611.628769	623505.865162	594077.910675	0.791575109592024	-0.337201846111	7.50865814750529e-05	1	0.924716194105292
Com_16885_pos	7-Acetoxy-4-methylcoumarin	C12 H10 O4	218.05696	6.328	Full match	No results	No results	3804.47943755	2724.97122331	2766.97477733	3264.36726014	3193.04869365	2999.23877168	3520.47755687	2879.79495799	2541.02458989	2081.25919406	3521.06569207	2307.09569738	1.11289504165899	0.154317536958	0.274386853690383	0.666666666666667	0.476886273939394
Com_16888_pos	4,4,5,5-Tetramethyl-2-[(4E)-2,5,9-trimethyl-4,8-decadien-3-yl]-1,3,2-dioxaborolane	C19 H35 B O2	306.27351	14.853	Full match	No results	No results	3580.26644267	4329.98411774	3091.2759405	3003.20372604	2898.3941939	3611.2794401	3669.66877537	3682.88263213	3550.97179746	4426.48796341	3855.81736559	5118.73884001	0.844055503860594	-0.244590223311	0.0718651614894094	0.833333333333333	0.676598995871081
Com_1688_pos	(2-Bromophenyl)[4-(4-fluorophenyl)-1-piperazinyl]methanone	C17 H16 Br F N2 O	362.04178	1.239	Full match	No results	No results	735519.789581	823871.750426	696166.120129	661700.106599	610315.231225	615303.481987	596758.910209	564025.510448	589110.057518	329845.856722	505149.380869	636448.012953	1.28607331141105	0.362972884497	0.04263148534698	0.944444444444444	1.06066093450416
Com_16896_pos	3,4-Bis({[(2-methyl-2-propanyl)oxy]carbonyl}amino)benzoic acid	C17 H24 N2 O6	352.1623	6.17	Full match	No results	No results	2010.61594615	2668.26379856	2474.93523037	4879.59469508	4034.29893922	5057.16827346	3099.47722636	3234.47738787	2680.58163731	2458.33980881	3280.88191192	2506.1551735	1.22392718343529	0.291517728601	0.407587502517299	0.583333333333333	0.757902260554857
Com_16899_pos	N-Nitrosoproline	C5 H8 N2 O3	144.05301	7.722	Full match	No results	No results	4300.01849688	2857.62459103	2558.08569198	4890.47506203	2795.25616944	2240.91688185	3409.50049452	2662.44667305	3683.22486719	3849.70913693	1707.59099433	1934.073382	1.13891659280516	0.187662096868	0.487303151697712	0.388888888888889	0.570740744002658
Com_16902_pos	2-Aminobenzamide	C7 H8 N2 O	136.06342	0.163	Full match	No results	No results	2245.48802254	3119.12294777	2543.69551946	3072.58681616	2498.94549779	2253.88745259	2422.21534517	2725.68118021	5306.88853537	3668.05263506	2904.21335345	3898.48764989	0.751891097405732	-0.411404375285	0.08696588696805	0.777777777777778	1.02291191525934
Com_16904_pos	Diethylene glycol	C4 H10 O3	106.06271	14.511	Full match	No results	No results	2982.88968917	3686.7981729	3404.87880645	3184.81454608	2503.80826647	2767.98404077	4625.0381883	4199.36081023	4382.61542314	2998.07435858	3522.127389	3352.08165747	0.802934892602564	-0.316645085884	0.0392328823527723	0.833333333333333	0.862811383007238
Com_16909_pos	Nandrolone cypionate	C26 H38 O3	398.28226	14.636	Full match	No results	No results	3404.1619758	3346.19900907	3173.07966195	3779.06578493	3017.31284793	2883.35262721	3817.43167131	3203.07183714	2601.75834124	2471.62504619	2719.11971972	2655.51195363	1.1222000210951	0.16632984504	0.150770051808371	0.75	0.488542015161356
Com_16913_pos	Isovaleraldehyde	C5 H10 O	86.07308	2.683	Full match	No results	No results	2573.71679486	3001.1203132	2796.89304774	2224.27400202	3737.60430409	2830.79293119	2065.68986216	3675.73517859	1932.2394569	2646.62795211	5151.39473413	4015.13280327	0.880821057741065	-0.183079135141	0.675708706022254	0.527777777777778	0.310795319845889
Com_16915_pos	SK&F 91581	C8 H14 N4 S	198.09298	8.143	Full match	No results	No results	4936.68552042	2815.41223151	3741.55997625	3427.93386146	2738.69736674	2506.01471185	2616.7019895	3959.25159807	2371.4540462	5111.62274526	2688.98154079	2993.70313972	1.02150717946285	0.0306993438059	0.844110507429936	0.555555555555556	0.287431053009238
Com_16921_pos	N-Isobutyrylguanosine	C14 H19 N5 O6	353.13271	7.694	Full match	No results	No results	3693.43984939	1831.28170802	3940.54600706	3871.9700317	3001.37017499	1871.05651441	3703.65189203	3096.91284849	2693.30830769	2591.83118932	5122.94132905	3565.23604555	0.876565324938468	-0.190066484846	0.409645526782075	0.444444444444444	0.62787361847596
Com_16925_pos	(2S,3R,4R)-4-Butyl-2-methyl-5-oxotetrahydro-3-furanyl 3-methylbutanoate	C14 H24 O4	256.16663	10.188	Full match	No results	No results	4749.36829099	4221.48589741	4346.05421711	4333.90061129	3314.60518548	3932.38084327	3181.30760279	3105.25813433	2409.22657667	3369.81972364	5111.72746748	3018.89786953	1.23279374192047	0.301931443374	0.0780613543561905	0.805555555555556	0.910323615971319
Com_16926_pos	4-tert-Octylphenol monoethoxylate	C16 H26 O2	250.19255	14.454	Full match	No results	No results	3584.18972417	5006.24818797	4722.38624163	4748.98766127	3142.10067086	3348.70403506	3827.24578233	3354.63024005	3746.68127293	3522.55464675	3225.6056341	2897.11539323	1.19339048574418	0.255066180225	0.120763694557459	0.694444444444444	0.651848176009836
Com_16928_pos	DEHYDROASCORBIC ACID	C6 H6 O6	174.01607	6.434	Full match	No results	No results	4866.80039947	3281.11427532	3648.18734044	4472.24835807	3058.23274382	4013.31343102	4102.50199811	3061.76758485	3518.39435961	4549.80038708	3321.65885636	4242.09630665	1.02384943940617	0.0340035776502	0.839207442410109	0.5	0.0860716089116578
Com_1692_pos	CYCLOTETRAGLUCOSE	C24 H40 O20	648.20893	1.091	Full match	No results	No results	645862.924311	763926.881147	630651.956441	614260.111947	715773.409267	590646.102702	650895.283611	654974.667703	573084.517159	591947.018652	787594.817507	561382.736393	1.03697560662866	0.0523819572082	0.562018685513978	0.583333333333333	0.158472269784152
Com_1693_pos	Vilanterol	C24 H33 Cl2 N O5	485.17303	1.045	Full match	No results	No results	615729.222963	496337.210383	325567.949854	362578.327928	336001.752202	307471.649087	542766.734253	350363.917528	317122.411589	437046.899572	343323.850555	381642.740968	1.03010604260199	0.0427928609631	0.928940291425559	0.555555555555556	0.28950613769208
Com_16955_pos	phenacemide	C9 H10 N2 O2	178.07391	9.946	Full match	No results	No results	3477.40668731	3541.38161692	2819.95202393	4588.72698715	4692.88680459	3223.63047614	2846.40814243	3133.42377764	2291.36413757	2643.64250478	3125.6616213	3976.34716727	1.24017172154218	0.310539898567	0.0856315890855291	0.805555555555556	0.852895243002291
Com_16960_pos	Metronidazole	C6 H9 N3 O3	171.06424	8.296	Full match	No results	No results	3284.24921679	3324.23387428	4065.08505048	5175.12414876	3042.76602686	2730.04519855	3996.17062729	4521.23032131	3764.27359415	4198.44563948	2919.60405106	4253.58530014	0.914100561072082	-0.12957520862	0.385344301677911	0.666666666666667	0.412701170740131
Com_16977_pos	2-Methylnaphthalene	C11 H10	142.07803	7.803	Full match	No results	No results	3755.60163597	3474.94483038	3792.39951277	5099.38567524	3594.36291685	4375.912862	4957.66191175	3305.26390731	4728.28794586	2850.11832077	3636.15609136	2752.34690833	1.08379604889895	0.116093292738	0.430898399266976	0.666666666666667	0.395191692160856
Com_16980_pos	L-glutamic acid dianion	C5 H7 N O4	145.03731	11.062	Not the top hit	No results	No results	3447.78696272	3810.72838484	3226.41677585	2731.78716855	2962.86052726	4810.58207025	2525.59717746	3998.10594902	3471.93019081	3211.93434762	3311.01961486	3647.58537502	1.04085997123923	0.0577759933375	0.762806568605053	0.5	0.141414345382337
Com_16984_pos	2-Ethyl-2-phenylmalonamide	C11 H14 N2 O2	206.10506	5.25	Full match	No results	No results	2615.39168133	2016.0631308	2578.19440031	3164.63945992	2583.94722426	3314.44193075	1871.27097306	2628.91719185	1859.3608523	2902.93367501	2192.73473311	2118.23499443	1.19886063796713	0.261663961839	0.108126654670909	0.722222222222222	0.739347214944005
Com_16989_pos	Tetrazepam	C16 H17 Cl N2 O	288.10291	3.704	Full match	No results	No results	2238.34730407	1586.65132408	2263.24863015	1816.04416123	1922.16914563	2524.92741794	2822.04559605	3592.0514432	2157.9820322	2796.42089	2631.18751059	2528.74384486	0.747281320670217	-0.420276634294	0.0135265272089548	0.916666666666667	1.1520915211127
Com_16995_pos	(1S,2S,3S,4S)-4-Bromo-3-[(2E)-4-hydroxy-4-methyl-2-penten-1-yl]-2-(3-hydroxy-3-methyl-4-penten-1-yl)-1,3-dimethylcyclohexanol	C20 H35 Br O3	402.17732	7.289	Full match	No results	No results	1621.0100753	1589.52149137	1510.72367316	1578.00157481	1476.9369288	1522.47295231	1601.63053952	1580.07500357	2349.65036195	1528.11283621	1459.0423431	1625.7142913	0.916646303824276	-0.125562930482	0.345265729499228	0.666666666666667	0.298001916572181
Com_16998_pos	(3Z,6Z,9Z)-dodecatrienol	C12 H20 O	180.15112	8.215	Full match	No results	No results	4957.25294827	3799.2040693	4784.23224137	4562.24694834	4219.93320311	4748.27386127	4137.60370523	5012.93926016	4227.99146756	3599.10122763	3130.38318617	3025.37931749	1.17021905210221	0.22677861169	0.0965190417544167	0.75	0.668624166373373
Com_1700_pos	Kukoamine B µØ¹ÇƤÒÒËØ	C28 H42 N4 O6	530.30963	5.768	Not the top hit	No results	Full match	474509.239909	813604.698678	716964.641781	622850.710979	570097.611473	742925.356261	648715.685226	558993.023518	508372.701384	490826.195392	597315.08426	750373.851186	1.1086918623991	0.148858454445	0.367066790413894	0.638888888888889	0.411541236385109
Com_17010_pos	(6R)-6-Hydroxy-3-(2-hydroxyethyl)-2,4,4-trimethyl-2-cyclohexen-1-one	C11 H18 O3	198.12516	8.348	Full match	No results	No results	3426.61392862	3128.24369353	3034.34103892	3184.9273295	3281.04486596	3393.54651099	3832.53169192	4975.89773888	2618.59562857	2881.84497346	2740.31482108	4055.39709271	0.92154004361289	-0.117881238346	0.631098232963371	0.5	0.215525696199224
Com_17017_pos	1-(tert-Butoxycarbonyl)azetidine-2-carboxylic acid	C9 H15 N O4	201.10079	7.162	Full match	No results	No results	3188.43130022	2768.42668257	2811.80050549	3792.5283921	2790.9603783	4701.6387787	4267.43130131	2615.62238625	2443.11672554	4734.96265226	2074.965666	2620.71564286	1.06914669182538	0.0964598110097	0.573772602472581	0.694444444444444	0.407838595168105
Com_17035_pos	1-(4,6-Dimethoxy-1-benzofuran-2-yl)ethanone	C12 H12 O4	220.07286	8.841	Full match	No results	No results	3001.42746422	2413.38852727	3689.92410278	1844.3266535	3663.70423126	3724.22856766	2293.09023484	2170.86258277	2391.95785593	3942.62917918	2511.24548753	3006.73740197	1.12383010990705	0.16842395894	0.489240221091132	0.611111111111111	0.42716641844402
Com_17036_pos	loliolide	C11 H16 O3	196.10963	2.811	Full match	No results	No results	2239.65313246	2820.10815991	2441.83349228	3164.58455552	1906.27945239	3853.10526214	3531.28255393	2498.53348042	4428.29021131	2549.6011385	2332.2022187	2341.88435509	0.928953481403668	-0.106321741367	0.651100132582355	0.416666666666667	0.304449537644913
Com_17055_pos	5-(1,2-Dihydroxyethyl)-2-(hydroxymethyl)-4H-pyran-4-one	C8 H10 O5	186.05245	15.675	Full match	No results	No results	1870.55199171	2360.40254744	1930.27006267	2304.01048496	1994.0796199	1669.17069697	3368.53460306	4745.72223636	4449.60857951	2517.43591504	2969.0873279	2555.03495843	0.58860645755913	-0.764624724819	0.00432884457659782	1	2.00542224980808
Com_17057_pos	3,4-Dihydroxyphenylglycol	C8 H10 O4	170.0575	15.535	Full match	No results	No results	2255.84289522	2259.55159157	2803.98090502	3511.00052806	4335.61017553	2492.52747743	3321.69413746	3545.51944733	2258.75861275	2191.13327032	4302.56021068	3137.54865142	0.941425163790174	-0.0870816788794	0.692119466295459	0.527777777777778	0.296347705388354
Com_17058_pos	Bay K8644	C16 H15 F3 N2 O4	356.09845	7.206	Full match	No results	No results	2550.93483984	3032.96924797	2829.44966308	3006.59763658	2561.71828522	3141.53566055	3425.04757713	2264.30262724	2304.42891716	2769.50338671	3440.98580926	3574.2756039	0.96313879297105	-0.0541843824854	0.809487710128442	0.555555555555556	0.136948454350967
Com_17061_pos	(1R,2S,4R,6R,10S)-2-Hydroxy-4,12,12-trimethyl-5-oxatricyclo[8.2.0.0~4,6~]dodecan-9-one	C14 H22 O3	238.1561	7.526	Full match	No results	No results	1699.26433504	2102.94159353	1724.75291685	2105.68066727	2089.74856275	2645.32254435	1530.83302117	2442.40988144	2577.84030093	2085.08387422	3671.05721822	2982.4427038	0.808893393163367	-0.305978517435	0.218744223941713	0.666666666666667	0.763324210497207
Com_17065_pos	N-(6-Oxo-6H-dibenzo[b,d]pyran-3-yl)maleamic acid	C17 H11 N O5	309.06248	9.683	Full match	No results	No results	2047.15546433	2292.85646082	2126.17250426	3062.3234693	2584.01643329	3710.78992299	2651.45760222	4751.65627736	2717.77592429	3332.0479554	2290.50480897	2504.93681702	0.867107917965097	-0.205716536245	0.37279395966658	0.666666666666667	0.568980653443881
Com_17068_pos	J42942UVUN	C8 H9 N3 O2	179.06926	5.203	Full match	No results	No results	2195.6543764	2479.36604677	1496.01194778	2904.6296689	2309.15348716	3061.80938261	2639.52255056	2044.5281762	1681.84214985	3028.95721965	2405.12008717	2459.18539112	1.01314729572098	0.0188439346111	0.972754203478039	0.472222222222222	0.211228822540965
Com_17070_pos	Eriodictyol	C15 H12 O6	288.06239	9.544	Full match	No results	No results	2701.64478815	2955.25430868	3062.53600411	2732.25380951	3054.76810822	2915.73145261	2984.44963386	2750.50187059	3774.70923311	1994.32792599	2738.78562277	2820.33785781	1.02104401143923	0.0300450539891	0.686232972651266	0.555555555555556	0.145686975925248
Com_17072_pos	1-(Difluoromethyl)naphthalene	C11 H8 F2	178.06006	8.709	Full match	No results	No results	2484.55700207	3188.76199504	3159.85620884	2257.0943218	2658.23133284	2552.13886648	3417.98070345	4424.9027322	3409.29767039	2899.24087252	3329.10063511	4133.9245856	0.754154828795276	-0.407067354146	0.00801060156868246	0.944444444444444	1.1112120167258
Com_17076_pos	Glucosaminate	C6 H13 N O6	195.0739	9.403	Full match	No results	No results	4832.97974744	4213.24041135	3217.34479894	4329.34015841	3375.84921286	3008.56236183	2606.23685102	3257.54098782	2597.27801026	3606.45423416	3046.11812963	2475.72914487	1.30631928293236	0.385507555082	0.0256271508231629	0.833333333333333	1.04246793073462
Com_17078_pos	imiquimod	C14 H16 N4	240.13756	10.419	Full match	No results	No results	1618.47421368	1242.66664114	2290.70074237	1316.25262562	1514.23836563	1906.87629679	1137.41140024	1008.57212788	1789.43862195	2252.20767256	2259.98083498	2639.27022553	0.891973945554758	-0.164926525065	0.696582464874366	0.555555555555556	0.309472712069935
Com_17081_pos	Allantoin	C4 H6 N4 O3	158.04366	2.577	Full match	No results	No results	1694.95334372	1495.80048621	2634.50457899	3770.85459231	2335.49660008	2099.80237234	1823.89968799	2341.16614049	2191.27874121	1630.71762266	2944.85085172	2084.67822772	1.07796362969922	0.108308502638	0.778420445056664	0.527777777777778	0.281039106015224
Com_1708_pos	Safrole	C10 H10 O2	162.06775	10.129	Full match	Invalid mass	No results	689845.173355	689454.874899	671793.771655	280159.235752	553625.418224	581007.777145	589544.092979	673968.63663	648892.767182	576012.988609	574432.481043	700518.594099	0.920952937327485	-0.118800661501	0.437853107974163	0.444444444444444	0.53360559749039
Com_17092_pos	DL-Lactic Acid	C3 H6 O3	90.03146	9.563	Full match	No results	No results	3323.01017209	2081.68353684	3354.84932481	2473.92311514	3637.06352408	2868.74992832	2565.00505077	3707.2152853	3300.88324794	3115.22359536	3981.96211755	3657.42580722	0.872664709752213	-0.196500638618	0.214073894510902	0.722222222222222	0.571287298870113
Com_170_pos	Indole-3-acrylic acid	C11 H9 N O2	187.06298	5.858	Full match	Full match	No results	5485305.94997	5481536.03163	5794118.1985	5798111.79253	5369623.16524	5880720.73618	6678153.70771	7108911.41693	5842268.47238	6455400.14721	6278731.84522	6311779.97331	0.874187490786218	-0.193985360907	0.00262041440159113	0.972222222222222	0.526906224683934
Com_17105_pos	1-Methyl-1-nitrosourea	C2 H5 N3 O2	103.03843	9.511	Full match	No results	No results	3213.21969683	3128.10740626	3684.78892292	3299.75118302	3209.15914081	3564.63574964	3366.30011388	3570.46860824	2136.9969992	4513.46634223	3019.28898723	3466.51617956	1.00132639962924	0.0019123221958	0.828320469671151	0.527777777777778	0.101706477544812
Com_17108_pos	7-Nitroindole	C8 H6 N2 O2	162.04257	6.06	Full match	No results	No results	1377.5719456	2386.03837095	2629.78039933	1300.96371915	2385.7057608	1388.23284502	3673.39143167	2889.79262729	2542.70045675	2112.18240074	4531.7733529	1620.78644069	0.660211818046926	-0.598999131296	0.0754496153946079	0.805555555555556	1.60232810741549
Com_17115_pos	Rhizocticin B	C16 H31 N6 O7 P	450.20069	7.527	Full match	No results	No results	3808.52492208	3947.09278344	2985.17453669	2897.59394712	3643.20479782	3111.48161621	3422.6237161	4233.43614834	3163.02786332	3808.75517544	3226.3885679	3161.02335074	0.97039378186205	-0.043357788973	0.676617870128759	0.361111111111111	0.168570395081522
Com_17116_pos	O-(4,5-Dimethoxy-2-nitrobenzyl)-L-serine	C12 H16 N2 O7	300.09651	9.553	Full match	No results	No results	3345.69529509	2050.79813903	2750.77321671	3540.03467153	3627.61499987	2242.77076773	1838.67992959	1699.77841009	2284.54558602	3389.35145157	3135.01081542	2877.44752527	1.15322836884684	0.205678231966	0.347114670404948	0.666666666666667	0.602183066372733
Com_1711_pos	(4bS,8aR,8bS,15cR)-3-Hydroxy-2,10-diisopropyl-4b,8,8,14-tetramethyl-15-(4-methyl-3-oxopentyl)-5,6,8,8a,8b,15c-hexahydronaphtho[2,1-b]phenanthro[9,10-d]furan-7(4bH)-one	C40 H50 O4	594.37259	14.284	Full match	No results	No results	342513.315787	313289.796522	365252.991827	567176.653344	484540.24714	467757.873417	552219.484104	432493.289062	570620.493629	580093.297493	596797.36145	571179.909475	0.7690645784678	-0.378823348295	0.0319831482161106	0.888888888888889	1.12398542857005
Com_17125_pos	(2-Ethyl-2-pyrrolidinyl)methanol	C7 H15 N O	129.11513	11.087	Full match	No results	No results	1254.4328487	1863.87033475	2348.13815694	1773.03872078	1514.29977521	1994.66632007	1754.85774481	1164.72236822	1483.89507155	1047.05996834	1240.83152494	1034.54161003	1.39122103912335	0.476351655475	0.0234296214554251	0.916666666666667	1.30812642938733
Com_17141_pos	Pseudopelletierine	C9 H15 N O	153.11515	8.136	Full match	No results	No results	2796.05494923	2170.49498394	2396.92967062	2173.68773681	2151.33211155	2032.48508604	2729.47806116	2949.82597228	3094.11108946	3754.37563123	3181.19918134	3351.14692621	0.719878594669262	-0.474174473939	0.000468818332672108	0.972222222222222	1.31178148979524
Com_17148_pos	L-(-)-Serine	C3 H7 N O3	105.04236	10.15	Full match	No results	No results	2448.41687917	2929.9782826	4035.99410446	2267.0312253	2639.92633699	2468.51909268	2881.39919185	3005.58047903	3075.78071071	3499.7452021	3004.78574247	2277.65076044	0.946177555230162	-0.0798171565512	0.531622457841013	0.694444444444445	0.285929122310293
Com_17149_pos	D-(�6Ó1)-Salicin	C13 H18 O7	286.10451	7.638	Full match	No results	No results	4580.56205644	1687.65798816	2061.44170806	3352.71815168	2733.02852567	1829.8679699	2746.53437598	1703.37002505	3525.82675912	2343.91899854	1708.84051585	2593.97410098	1.11098071695182	0.151833776404	0.714235272758583	0.472222222222222	0.353828736660968
Com_1714_pos	APP-FUBINACA	C24 H21 F N4 O2	438.14887	8.573	No match	Invalid mass	No results	700010.780833	672931.634672	758359.6255	769473.056002	690938.90286	754699.225763	746832.241694	719298.718686	768369.909159	691453.660334	744585.740254	706508.318406	0.993000908652635	-0.0101330569846	0.79092842069218	0.527777777777778	0.0431442705289123
Com_17151_pos	N-(1-{[(6R,7S,8R)-6-[(R)-Hydroxy(methoxy)methyl]-10-methoxy-6-(4-methoxyphenyl)-9-oxo-7-phenyl-6,7,8,9-tetrahydro[1,3]dioxolo[4,5-h][1]benzoxepin-8-yl]carbonyl}-2-pyrrolidinyl)-3-methylbutanamide	C37 H42 N2 O10	674.2838	6.321	Full match	No results	No results	1116.03530948	1111.3191724	1117.14532247	1131.87998895	1116.23740971	1025.67002385	3008.48073423	2485.76849467	1532.32600127	1874.31190558	4111.15762995	4276.5987227	0.382811250130793	-1.38529486624	0.00320230361981477	1	3.524134613263
Com_17152_pos	4-[Difluoro(~2~H)methyl]biphenyl	C13 H9 D F2	205.08129	9.943	Full match	No results	No results	3527.93830378	2539.80893753	4462.262838	3379.57080814	3023.43451909	2432.08397423	2754.12570984	2940.97100821	2682.26875981	3179.65202863	2797.33150578	2304.61282389	1.16244334858467	0.217160408515	0.229880375896241	0.694444444444444	0.545356753732902
Com_17154_pos	FLURBIPROFEN AXETIL	C19 H19 F O4	330.12631	7.498	Full match	No results	No results	3435.1691715	3723.63241454	3336.5771864	3673.60266915	4041.5570374	3347.51080187	1715.48639725	3412.1630263	3875.21761226	3460.01934931	3567.58289251	2770.15828989	1.14666647182053	0.197445819058	0.23573942656083	0.638888888888889	0.663526665433649
Com_17157_pos	Propylparaben	C10 H12 O3	180.07834	15.945	Full match	No results	No results	2844.13551445	3140.55185134	2539.36808689	4392.68862646	1971.99419406	2268.03041457	2519.92673643	3480.66866894	3274.33273187	2706.88665774	2926.78508599	2157.90690251	1.0052888330011	0.00761006664912	0.90747788810502	0.555555555555556	0.111553729470757
Com_17162_pos	2-[6-Bromo-1-(3-methyl-2-buten-1-yl)-2,3-dihydro-1H-indol-3-yl]-N-methylethanamine	C16 H23 Br N2	322.10433	7.724	Full match	No results	No results	2115.60807982	4505.45091502	2285.57532577	2187.06105066	3410.99823718	2558.81675824	2114.25307723	3795.80047013	2089.63713236	1891.40601073	2860.82953868	2188.56727586	1.14209817506971	0.191686670489	0.466119731466855	0.694444444444444	0.487501263015854
Com_17165_pos	1-(4-Oxo-4-phenylbutyl)-2,5-pyrrolidinedione	C14 H15 N O3	245.10438	6.403	Full match	No results	No results	1773.16904375	2756.79006692	2476.92363645	2537.68480997	4179.2299984	2482.32241122	3114.69492279	2576.34331561	3337.25876812	3277.83838152	3172.341252	2095.27027328	0.922177839856484	-0.116883097011	0.475469231605247	0.694444444444445	0.421449771211094
Com_17166_pos	Isocyanocyclohexane	C7 H11 N	109.08891	11.464	Full match	No results	No results	3525.72260806	3189.09561684	2638.1196518	2946.37892789	2449.8607094	3152.11753203	3106.3103413	2886.86587561	3919.75672892	3017.80656925	4031.16845854	2609.75534896	0.914653739489128	-0.128702409269	0.37208122590024	0.583333333333333	0.340760720995423
Com_17169_pos	Cypionic acid	C8 H14 O2	142.09902	12.322	Full match	No results	No results	2286.58432916	3673.34571021	2281.03303853	2632.36613177	2419.13286543	1986.86803058	2195.65374627	2291.79541268	3044.429142	3840.93381175	2953.14782751	2230.56365968	0.922858594891352	-0.115818487187	0.547625780080081	0.583333333333333	0.324574836754139
Com_1717_pos	Aniracetam	C12 H13 N O3	219.0887	6.828	Full match	No results	No results	809475.744467	802410.985045	707516.517896	722182.796375	715901.700902	712094.480453	703763.517607	670503.649948	711508.538218	769979.659613	714180.86142	694792.757486	1.04803429282389	0.0676859242013	0.178570963795449	0.805555555555556	0.189524125487454
Com_17180_pos	7-Dehydrodesmosterol	C27 H42 O	382.3254	15.389	Full match	No results	No results	3168.20573651	1694.57196012	3562.29707545	1068.81910787	3160.32251304	3645.908499	1241.13276304	1753.2701847	3274.17267835	3076.82753646	4225.72850625	1719.13461256	1.06604584851875	0.0922694868853	0.821160619821492	0.527777777777778	0.258743725851754
Com_17185_pos	5-Amino-3-[2-(2-hydroxy-3,5-dimethylphenyl)-2-oxoethyl]-5-oxopentanoic acid	C15 H19 N O5	293.12531	6.276	Full match	No results	No results	2807.01216339	2622.23736751	3234.43009815	3401.59128458	3207.9024859	3099.00180859	2101.5982101	2430.19500707	2774.16052162	2967.31891169	2826.95069513	2926.05616322	1.14637805973604	0.197082903571	0.0687062514029678	0.805555555555556	0.56319331458403
Com_17188_pos	butyl acrylate	C7 H12 O2	128.08332	15.477	Full match	No results	No results	3295.67661112	3599.00751558	3135.02453704	3466.25324828	3211.67247602	2787.01891997	4222.09493945	2935.9634699	4030.61465365	3162.20763136	2977.61032539	3369.43913271	0.941864870758249	-0.0864080034899	0.489076533558053	0.555555555555556	0.222388900937238
Com_17189_pos	Benzidine	C12 H12 N2	184.1	7.52	Full match	No results	No results	3467.27672454	3762.87797178	3149.02051208	3633.57768773	3653.21162395	3249.42562015	2380.57334035	3941.96450336	3639.83867167	3380.26119683	3097.05341517	2263.49599842	1.11827946753409	0.16128077498	0.227787502368408	0.666666666666667	0.517236194969321
Com_17192_pos	Butopyronoxyl	C12 H18 O4	226.11988	10.441	Full match	No results	No results	2698.52296818	2898.02819232	2879.37961964	3117.51335899	2138.65083412	4051.66487241	2105.18918635	2558.84178037	2728.13453641	3925.90015662	2940.35144973	3564.13954147	0.997823162745401	-0.00314393547281	0.993768815077684	0.527777777777778	0.144726534125739
Com_17201_pos	Phloretin	C15 H14 O5	274.08295	9.422	Full match	No results	No results	3525.13657765	2427.93175193	2662.53568432	2404.20516938	2963.83811514	2222.88315413	2627.18896199	2162.78479703	3373.45864799	2394.27859824	2721.92067045	3284.15753607	0.978431338708045	-0.03145748142	0.833561300899531	0.5	0.161608722903004
Com_17202_pos	3'-Hydroxycotinine, Cis-	C10 H12 N2 O2	192.08951	9.579	Full match	No results	No results	1893.44674605	2018.8448251	2755.41514774	1990.56859334	1980.81517666	2515.16126435	1609.27179653	1891.52474515	1891.08469518	2708.98469067	1715.75608474	2254.94522752	1.08968881106682	0.123916194792	0.383746732418975	0.75	0.370312629482332
Com_17216_pos	(Z)-3-butylidenephthalide	C12 H12 O2	188.08323	10.197	Full match	No results	No results	3701.66455336	3911.57661855	4038.49167818	3672.90903146	2778.16709872	2555.1290341	3460.55256413	3280.19566642	3299.29625854	3766.52376879	3057.14086385	3705.97112586	1.00429067276291	0.00617689026576	0.928999674178156	0.555555555555555	0.179070771868862
Com_17221_pos	4-[5'-({4-[3,11,18,21,24-Pentaoxa-33-azatetracyclo[24.2.2.2~13,16~.1~5,9~]tritriaconta-1(28),5(33),6,8,13,15,26,29,31-nonaen-7-yl]phenyl}ethynyl)-2,2'-bipyridin-5-yl]aniline	C51 H46 N4 O5	794.34819	8.09	Full match	No results	No results	1452.22183091	1868.0549952	1300.54074115	1691.34520692	1248.31812893	3418.10684212	4063.37518773	1509.6030659	2269.54705585	1461.75083952	993.107069124	2322.05344391	0.869974471860495	-0.200955027099	0.69316711015003	0.611111111111111	0.470076413515703
Com_17225_pos	(3aS,10aS)-10,10-Dihydroxy-3a,4,9,10-tetrahydro-1H,8H-pyrrolo[1,2-c]purine-2,6-diaminium	C8 H16 N6 O2	228.13283	9.874	Full match	No results	No results	3379.79316069	2319.26127147	2138.73406643	2775.69822464	2024.896309	2600.18217948	3261.92300832	3638.92920186	3388.5830934	3970.68341539	3119.91003251	2117.73527227	0.781554499949229	-0.355581615053	0.0660955478059516	0.805555555555556	0.974489637306864
Com_17226_pos	.EPSILON.-VINIFERIN	C28 H22 O6	454.14111	7.446	Full match	No results	No results	2809.46364337	2479.92810714	3236.31148543	1714.95473067	2369.58309173	2977.0935851	3206.57809319	3354.59952748	2966.42823049	2077.38318871	1919.54342342	1839.89667716	1.0145078935867	0.0207800903228	0.863958262113558	0.5	0.164222349691098
Com_17230_pos	8-Nitroguanine	C5 H4 N6 O3	196.03423	9.906	Full match	No results	No results	1017.56827688	1508.39435091	1213.70852009	1242.26861235	1372.21267333	1378.65304625	1595.95251432	1845.56587818	1519.8681279	1571.86326671	1357.24441107	1235.72131464	0.847317868940021	-0.239024800756	0.0646825379083635	0.805555555555556	0.65452288022641
Com_17234_pos	caroxazone	C10 H10 N2 O3	206.0688	3.013	Full match	No results	No results	2308.41456766	1575.79411738	2811.5366266	2202.7747414	1727.90138769	1983.64931924	2329.04747255	1934.82973919	1889.03962295	1801.69943324	1462.94740389	1635.14944529	1.14090274725842	0.190175818771	0.275278528998406	0.666666666666667	0.496041194071483
Com_17235_pos	tetrahydroisoquinoline	C9 H11 N	133.08874	8.33	Full match	No results	No results	2390.38738231	2323.69984704	3211.86600052	1934.40673469	1927.91644219	1614.10172253	2265.39546375	3338.65970848	2242.99650899	1881.45185343	1758.86427845	1701.87339599	1.01615990767104	0.0231274492077	0.892549101878299	0.583333333333333	0.280198575326734
Com_17239_pos	ZMVR DZ	C7 H9 N3 O	151.0743	2.735	Full match	No results	No results	4079.62912756	3751.19769004	2477.63682138	2478.12977398	2999.0073887	2727.28118007	3807.00637184	3858.37166664	2309.31180059	1983.29052418	1891.08345406	2771.62474567	1.11384566960508	0.15554935196	0.423269510616883	0.638888888888889	0.548330959219277
Com_17240_pos	N-[2-(4-Morpholinyl)ethyl]-N'-[4-(trifluoromethoxy)phenyl]-4,6-pyrimidinediamine	C17 H20 F3 N5 O2	383.15648	6.127	Full match	No results	No results	2271.29377143	1878.7091108	2381.5203206	2550.70150043	3225.37421799	3499.80062115	2440.41629061	2080.4786284	3163.12903426	2730.55884749	2634.63640867	3807.23315561	0.937765503682393	-0.0927008853335	0.605056918495948	0.611111111111111	0.366888103113716
Com_17248_pos	6-Imino-1,7-dimethyl-3-[(1E)-3-methyl-1,3-butadien-1-yl]-1,3,6,7-tetrahydro-2H-purin-2-one	C12 H15 N5 O	245.12703	5.671	Full match	No results	No results	1945.61857555	2531.99768491	3960.04183101	2758.0728706	1599.77966072	1575.23277392	3078.27859116	2766.70334743	1929.79566202	2693.96955183	1941.06586774	1970.05225434	0.999365649285591	-0.000915465023516	0.832690216021581	0.583333333333333	0.241580201591259
Com_17257_pos	(5alpha,9alpha,10beta,13alpha,14beta)-5,9,14-Trihydroxytaxa-4(20),11-diene-10,13-diyl diacetate	C24 H36 O7	436.24497	11.174	Full match	No results	No results	3449.52442919	2717.84527723	2198.7210038	2530.23992596	2515.30293483	2667.25694098	2205.50943785	2438.83966465	2386.87686729	2517.38314465	2687.83950006	1591.8133584	1.16275570592318	0.217548019533	0.14412015913559	0.75	0.61864906658724
Com_17260_pos	(9R,10R)-10-({(9S,10S)-8,8-Dimethyl-10-[(3-methyl-2-butenoyl)oxy]-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-9-yl}oxy)-8,8-dimethyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-9-yl 3-methyl-2-butenoate	C38 H38 O11	670.24327	8.204	Full match	No results	No results	928.811562759	2312.12451452	2163.06844712	1253.16766239	2550.55066334	1599.42402671	2003.41680486	3217.24379505	1285.40810017	1580.54785987	3839.63773996	2969.71272759	0.725508243733859	-0.462936087589	0.22952595992684	0.694444444444444	1.21999026282697
Com_17263_pos	Phenylhydrazine	C6 H8 N2	108.06857	11.42	Full match	No results	No results	2398.65931787	3856.90904319	2290.24816243	1971.44849831	1762.3877719	1860.00580186	3436.87457052	2972.61974148	3367.92783164	2091.36865736	1970.15628176	2829.38498618	0.848294750613232	-0.237362460567	0.2659196320048	0.694444444444444	0.754609605680792
Com_17269_pos	.Alpha.-Fluorouridopropionic Acid	C4 H7 F N2 O3	150.04365	10.167	Full match	No results	No results	3836.824068	3365.22521177	3023.64067277	2476.14486181	3667.06448525	3260.18091901	3557.22149034	2398.28733931	3680.88693327	2673.85526177	2388.88192207	3629.05794222	1.07097750877377	0.0989281828694	0.490154877570092	0.611111111111111	0.311631919444737
Com_17271_pos	(5R,6R,7S,8R)-5-(Hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol	C8 H12 N2 O4	200.07907	11.528	Full match	No results	No results	2960.09778241	2556.69756242	2757.67956677	3039.41715472	3523.94522822	2732.25864597	2917.54754883	2897.03348971	2713.87871866	2301.48363741	2050.58166658	3550.29246845	1.06933790170908	0.0967178044996	0.421928459422694	0.638888888888889	0.307617068226073
Com_17272_pos	N(4)-phosphoagmatine	C5 H15 N4 O3 P	210.08864	6.068	Full match	No results	No results	2247.75946672	3086.78060912	2858.90240734	2969.17112938	2310.43697775	2074.24144787	3296.76146118	3477.04928594	3399.88617166	3662.28673336	3143.43037532	2006.52679558	0.818884467358758	-0.288268171868	0.120270438100672	0.833333333333333	0.773992623783283
Com_17273_pos	3-Phenyl(3-~2~H_1_)propyl sulfamate	C9 H12 D N O3 S	216.06786	9.548	Full match	No results	No results	2014.49332879	2888.17235161	1332.99211887	1685.09810258	1479.57246273	1655.84659638	2505.32713561	2038.77649818	2141.00326094	2246.61714063	2286.2799549	1429.47336051	0.874180253842232	-0.193997304279	0.293757611942692	0.722222222222222	0.631444400290021
Com_17275_pos	(E,Z)-Gloxazone	C8 H16 N6 O S2	276.08352	8.181	Full match	No results	No results	1584.55319847	1548.65898229	2519.27378923	1863.86086481	1349.37759035	1493.11848763	1446.16692066	1751.16773757	1865.10788078	1567.93343797	1515.35052514	1444.50627478	1.08014509697109	0.111225124074	0.569380909761785	0.555555555555556	0.248434444629952
Com_17286_pos	Diosgenin	C27 H42 O3	414.31206	11.313	Full match	No results	No results	2416.28237846	2851.28281163	2365.20383599	2575.37829022	3146.81391867	2240.4472987	2048.28232486	3003.64565592	2759.52577955	2055.78970334	2981.72759153	1572.42905329	1.08140738183173	0.112910109596	0.431798797516395	0.611111111111111	0.391060173259798
Com_1728_pos	Ethyl N-acetyl-L-tyrosinate	C13 H17 N O4	251.11495	7.991	Full match	Invalid mass	No results	252168.665987	240451.44602	213597.335664	241204.753868	241332.563215	238336.76191	247604.306488	317866.371307	271868.301244	345420.846472	324841.487169	326868.388734	0.777931369247475	-0.362285211673	0.0038055759685366	0.972222222222222	0.971887998265694
Com_1729_pos	Istamycin AO	C13 H27 N3 O7	337.18444	9.274	Full match	No results	No results	621542.527502	609571.413513	510460.746365	634847.469258	610570.014881	744616.864838	647969.951768	698317.185842	303547.256197	354543.344887	638564.593693	726675.287318	1.10742804006459	0.147212956464	0.390382233018887	0.555555555555556	0.614107309413541
Com_17313_pos	D-ribosylnicotinate	C11 H13 N O6	255.07315	9.858	Full match	No results	No results	1818.7596158	1751.1980246	1671.42083734	1726.25581757	1617.04632335	2285.93900195	1850.05380902	1648.18591064	2794.29951724	1612.12264439	1993.43501907	1509.26212789	0.952947969261704	-0.0695306494167	0.762129377622095	0.472222222222222	0.137009200415933
Com_17321_pos	3-[(Z)-(Hydroxy{(2R,3R)-3-[hydroxy(imino)methyl]-2-oxiranyl}methylene)amino]-L-alanine	C7 H11 N3 O5	217.07063	8.115	Full match	No results	No results	1957.70618013	1570.07961142	2202.14017704	2125.92973293	2082.44534475	2265.79283885	3145.14712996	3138.15992332	2975.14888051	3383.78697863	3588.10445737	2286.80999893	0.659069512782545	-0.601497459005	0.000634587126319813	1	1.63777572408487
Com_17325_pos	2-[2-(4-Fluorophenyl)-3-methyl-2-butanyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane	C17 H26 B F O2	292.2012	15.387	Full match	No results	No results	2398.59574532	2668.31270299	1721.01187713	2728.53396156	1962.33434851	2014.81355848	2116.92365751	3389.66780074	3100.73931826	2341.76471582	1306.46189641	2403.90599003	0.920470405044402	-0.119556758084	0.742972459845	0.611111111111111	0.234114684166357
Com_17327_pos	1,2-Dimethylimidazole	C5 H8 N2	96.0686	10.59	Full match	No results	No results	2951.71314786	3192.2536179	2330.3954327	3246.95728662	1742.29813006	3464.97786663	2143.56029999	2050.84056792	2521.26462901	2466.85404961	2652.91244491	1820.56359888	1.23964564647119	0.30992778421	0.146923337331207	0.75	0.779721672433147
Com_17330_pos	Triethylphosphate	C6 H15 O4 P	182.07037	14.456	Full match	No results	No results	2850.66587205	2837.55448982	2824.29247007	2596.22780005	2478.51525399	2478.25284356	2503.51218622	3645.44578356	2619.084622	2604.96948537	2464.15598032	3420.84893135	0.930901200291289	-0.103300037107	0.447380591960129	0.444444444444444	0.254989553238164
Com_17333_pos	(2R)-2,3-Dihydroxypropanoate	C3 H5 O4	105.01899	2.863	Full match	No results	No results	1476.3995583	1629.4373415	2081.23724147	2132.85252711	2180.16783049	1756.5231068	1271.35929025	1847.23514089	2186.36149787	1569.66267611	1957.80382093	1853.62546213	1.05339389486745	0.0750450032318	0.596752785601508	0.555555555555556	0.25109059757456
Com_17335_pos	3-ureidopropionate	C4 H7 N2 O3	131.04661	7.778	Full match	No results	No results	1686.1686387	1686.15034352	2958.70286513	1901.02638749	1586.7058367	1781.03746529	1681.68150046	1610.58698353	1954.04214683	2819.31497822	3478.72797943	1549.1291179	0.885921018644389	-0.174750009075	0.575676427366247	0.5	0.380771788976799
Com_17338_pos	7-Cyano-7-deazaguanine	C7 H5 N5 O	175.0492	6.438	Full match	No results	No results	1403.90406753	1286.58895142	2193.38258287	2016.17253361	2209.43867324	1638.31919959	1409.11857969	3613.66626253	1895.99453335	2307.95217996	1477.07676228	1905.10656082	0.85239738008508	-0.230401936004	0.466732144655459	0.611111111111111	0.513646704302108
Com_17352_pos	1,3-Dimethyl-4-[2-(4-{1-[3-(trifluoromethyl)[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-4-piperidinyl}phenoxy)ethyl]-2-piperazinone	C25 H30 F3 N7 O2	517.24141	7.234	Full match	No results	No results	3253.92451597	2185.55788234	3185.0271254	1810.40117087	2363.94881955	2703.67229051	2264.27603369	2740.08710209	2110.87379517	1841.97071515	2830.32159772	2383.75592054	1.09393972563815	0.129533250088	0.50327047667441	0.583333333333333	0.333920415087157
Com_17358_pos	Clindamycin	C18 H33 Cl N2 O5 S	424.18065	6.232	Full match	No results	No results	1517.57914135	2925.14422082	3049.86240332	2697.99599602	1789.09919514	2071.98285316	3458.81437777	1639.37067385	1991.12317766	2072.23158891	2652.44001526	2677.4862432	0.96965094735662	-0.0444625920669	0.83491740523057	0.5	0.155058806885678
Com_17361_pos	Acridine	C13 H9 N	179.07302	5.895	Full match	No results	No results	1694.23606323	2034.77505626	1566.91240551	1733.47082751	1426.78919707	1944.13174937	2341.32678834	2203.9691386	2243.01685238	1475.05912824	2819.61713939	2173.28967172	0.784557681659357	-0.350048575056	0.050868799466187	0.861111111111111	0.917943749895217
Com_17369_pos	N-1-¡ì-D-ribofuranosyldamirone C	C15 H16 N2 O6	320.09964	5.454	Full match	No results	No results	1607.55506685	1659.31320764	926.705602289	1703.41660637	1474.40428957	2164.63035198	2041.66546171	1180.55380751	1491.5809487	2206.78635992	2058.45664324	1061.18664356	0.949781554133863	-0.0743323572403	0.810165146788685	0.555555555555556	0.221915346736249
Com_17374_pos	.alpha.-Aminoisobutyronitrile	C4 H8 N2	84.06902	10.218	Full match	No results	No results	2187.82990766	3477.58788673	2933.0588368	2866.71296563	2510.22708519	1848.27254301	1890.40306185	2259.63072499	2048.17087661	1700.57816021	1948.54287326	1499.06165438	1.39460153572203	0.47985297542	0.0179904929451634	0.861111111111111	1.26834174163682
Com_1737_pos	microcin SF608	C32 H44 N6 O6	608.32921	13.827	Full match	No results	No results	26950.6012103	26119.691635	778091.443	22129.2816509	17469.3179623	17971.6716711	24335.1759618	17335.753061	24805.0404136	21295.6167501	30722.1006492	19661.7834532	6.43283979469762	2.68545575984	0.39891972798293	0.583333333333333	2.2598338364433
Com_17383_pos	3-{Phenyl[4-(trifluoromethyl)phenyl]methoxy}-1-propanol	C17 H17 F3 O2	310.11712	9.071	Full match	No results	No results	2231.30974686	3432.50804809	2680.96007683	2617.3056697	1985.90660874	1585.11031655	3007.08869544	3054.82249445	1555.85362896	1500.74658036	2373.47145324	1989.79609706	1.07798091937253	0.108331642125	0.621636186203293	0.583333333333333	0.383813131019789
Com_17399_pos	methylxanthine	C6 H6 N4 O2	166.04841	10.138	Full match	No results	No results	2383.63635372	2374.36052117	2481.9274406	2863.64083433	1879.59726794	2024.77452845	2119.03728118	2079.42846959	1931.31579953	2081.77797491	2336.56496728	2269.91588316	1.09282983480224	0.128068775576	0.266695264031651	0.694444444444444	0.323507617784782
Com_17410_pos	2-{4-[(6-Sulfanylhexyl)oxy]benzyl}-1H-isoindole-1,3(2H)-dione	C21 H23 N O3 S	369.13845	5.872	Full match	No results	No results	2734.81018891	2465.34125548	1879.47369827	2915.13768613	2219.53701854	1785.53966662	2864.36479956	2890.8107102	2306.90041877	2064.08005644	2330.87701057	2648.53136819	0.926800162962798	-0.10966979701	0.410171220247876	0.611111111111111	0.355984530627529
Com_17412_pos	Medazepam	C16 H15 Cl N2	270.0924	5.051	Full match	No results	No results	978.451327089	1168.18275125	1453.77188224	1232.66986576	1028.60315195	1273.91814634	1168.1242212	1018.55889727	1021.58377799	1037.03721906	1278.57496189	1128.51722333	1.07263560408078	0.101160046763	0.379926520051565	0.638888888888889	0.270431198304408
Com_17415_pos	TOLMETIN	C15 H15 N O3	257.10429	8.952	Full match	No results	No results	2596.286589	1641.26262925	2485.5030635	2054.4534495	2697.94147209	2683.34933956	2431.52060762	2425.16364082	3049.46457114	2068.90684471	3097.61767023	2499.3210948	0.909247470333079	-0.137255088001	0.35032016687904	0.416666666666667	0.399397271575584
Com_17416_pos	Ozagrel	C13 H12 N2 O2	228.08926	7.982	Full match	No results	No results	2393.20087859	2068.16576224	1676.34028747	2273.90173099	1688.16687546	3002.98219484	1973.32007784	2096.90999704	2685.80991165	2602.17039713	2279.43989248	2862.42579901	0.903633723139239	-0.146189982525	0.32751484173878	0.666666666666667	0.456455750252551
Com_17428_pos	5-Aminopentanamide	C5 H12 N2 O	116.09466	9.742	Full match	No results	No results	1696.05017336	2308.62530018	2105.4219957	1624.51086628	2289.77556696	2876.85224376	1421.39782717	2565.38911017	1427.51500077	1320.81574858	1942.76877995	1371.64343825	1.28376513810486	0.360381288843	0.0887274990974951	0.805555555555556	1.04796530436424
Com_17439_pos	Di-2,3-dihydro-1H-inden-2-ylsilane	C18 H20 Si	264.13307	9.001	Full match	No results	No results	1234.41650603	1379.94670408	1495.30178067	2106.6870884	1168.10245623	1240.70300381	1466.35801898	2483.78600519	1645.3823533	1855.30441025	1573.13482764	1744.88415184	0.800935821900933	-0.320241449176	0.0794265760404648	0.833333333333333	0.900670509390927
Com_17440_pos	4,4'-Methylenebis(2,6-di-tert-butylphenol)	C29 H44 O2	424.33342	15.608	Full match	No results	No results	2294.94278799	2846.10491255	1819.91360764	1670.17135479	2725.59922185	2749.04081626	2094.27227045	1420.21744182	1562.9286493	2347.78586092	1833.3945867	2388.90394616	1.21105553674163	0.276265025845	0.171247774669201	0.722222222222222	0.7538726150503
Com_17441_pos	(Z)-3-(5-Phenylpentylidene)-4-tridecyloxetan-2-one	C27 H42 O2	398.31731	15.215	Full match	No results	No results	1715.54986153	1702.72575113	1038.64699041	1116.04293277	861.652200836	822.589487428	907.462775044	993.163294075	1343.32204622	1514.52451561	1064.27594644	920.333170883	1.07624488253665	0.106006377732	0.766138788597199	0.527777777777778	0.396909823257157
Com_17443_pos	(5-Hexen-1-yloxy)benzene	C12 H16 O	176.12012	7.417	Full match	No results	No results	2137.5040313	2329.09394372	1933.06488468	1755.70108235	2074.82456268	1880.45456942	1933.71758631	2880.75314571	2514.4154345	1842.87457544	2439.14346484	1610.79527141	0.915967201804044	-0.126632154471	0.492622239386222	0.611111111111111	0.30829226859605
Com_1744_pos	Dihydroxyindole	C8 H7 N O2	149.0475	0.652	Full match	No results	No results	404091.979441	417077.753666	490213.70851	503671.711239	305002.628167	327214.651969	585921.766997	430278.894316	595038.943416	586403.888398	346283.810721	395378.084327	0.832602302175719	-0.264300547299	0.196718409339167	0.722222222222222	0.719806558369433
Com_17453_pos	1-Phenyl-1-propanethiol	C9 H12 S	152.06652	5.995	Full match	No results	No results	1806.6191932	1389.41009558	1843.08562159	2782.8424734	1298.0119795	1379.72699679	1452.56798749	1541.88030862	1643.18591497	1429.54778145	2200.8483967	2094.95656695	1.01319208491317	0.0189077118303	0.953117818366908	0.388888888888889	0.0334353070772739
Com_17461_pos	5,6-Dioxo-1,3-cyclohexadiene-1-carboxylic acid	C7 H4 O4	152.01052	3.493	Full match	No results	No results	1150.62157813	760.36144767	709.341258552	1651.6046829	1622.16641318	1394.32789751	752.073200972	1267.36877999	1047.64480994	1200.66107138	768.049713683	1226.0006605	1.16395051432647	0.219029722977	0.523087462377251	0.611111111111111	0.54889946485731
Com_17462_pos	butanethiol	C4 H10 S	90.04991	8.888	Full match	No results	No results	1539.19575502	1385.65526477	2186.07535023	2016.41432626	1708.54507698	1237.01703123	1895.8869547	1403.31219086	1546.92749579	2055.142117	1412.60811972	1238.78527206	1.05446027988679	0.076504751756	0.689574262258379	0.527777777777778	0.20413984470298
Com_17464_pos	7-Hydroxy-3-(4-methoxyphenyl)-4-propylcoumarin	C19 H18 O4	310.11937	7.862	Full match	No results	No results	995.9061663	1158.13144835	1435.62533846	1711.6372299	1339.39956849	1517.19198896	1390.38139998	1389.36037628	1817.17050186	2144.27870215	991.69117942	1941.23634794	0.843269775331556	-0.245933848927	0.30320156399102	0.666666666666667	0.631478041496497
Com_17472_pos	clavulanic acid	C8 H9 N O5	199.04758	8.295	Full match	No results	No results	2065.41802882	2084.62750443	1929.84367187	2228.85532227	2333.08694368	1974.74860342	2467.99506903	2192.68747171	1911.54317543	1279.5108131	2246.25032574	2298.88011024	1.017723277168	0.0253453404626	0.72964496389367	0.555555555555556	0.150151151376677
Com_17475_pos	3-(4-Methoxyphenyl)-4-(phenylsulfanyl)butanal	C17 H18 O2 S	286.1021	7.636	Full match	No results	No results	2543.47279774	1216.99022667	1190.61359528	1146.23369185	1757.97495153	1517.69244298	1855.32107493	2165.92410527	1212.26384608	2314.33925009	1232.26519907	1559.2657321	0.906531960759767	-0.141570210255	0.534380433748208	0.666666666666667	0.472456276753493
Com_17476_pos	DL-Glutamine	C5 H10 N2 O3	146.06903	2.988	Full match	No results	No results	638.379261755	1356.58083268	1414.14114681	1053.22170754	1913.5925293	879.878950983	666.186986588	849.207338745	1284.70387272	698.569921045	1140.84336197	654.188332094	1.37064712491395	0.454857194994	0.175100560707387	0.722222222222222	1.15883181951597
Com_17485_pos	Ibuprofen	C13 H18 O2	206.13037	15.602	Full match	No results	No results	2530.99750219	2563.6669585	2514.45077616	1962.5629765	2216.4420005	1806.19964161	2035.61689737	1762.81686088	1782.2479872	2181.17684095	2282.26662272	1285.72943973	1.19986710128182	0.262874620051	0.101453413198731	0.805555555555556	0.768902218377545
Com_1748_pos	2,2,2-Trifluoro-1-(2-methoxyphenyl)ethanone	C9 H7 F3 O2	204.03944	6.328	Full match	No results	No results	111739.89885	122088.162012	144199.690548	138024.872538	138160.890372	157953.114273	571494.141809	575812.850976	563817.401906	561142.303861	759624.340229	605045.426173	0.223310645214494	-2.16287606884	1.02948728164274e-09	1	5.92909139666949
Com_17490_pos	(5R)-5-[(1S)-1,2-Dihydroxyethyl]-alpha-D-lyxopyranose	C7 H14 O7	210.07339	9.089	Full match	No results	No results	1598.23984709	1211.84424497	1623.31369974	1610.3854005	1610.49583777	1660.12078735	1582.69506732	1146.18114425	1838.35276724	1711.20382857	1351.16228563	1748.46216324	0.993212086779746	-0.00982627655515	0.994030088627044	0.555555555555556	0.0600646223530378
Com_1749_pos	Heptanophenone	C13 H18 O	208.14578	10.348	No match	Invalid mass	No results	544394.960689	788862.300323	658159.913627	606813.661575	623917.376929	611048.982441	550235.639769	455153.65494	615623.945166	611351.284212	602339.866406	567585.928976	1.12665200075644	0.172041965987	0.116325826693618	0.75	0.46722158344406
Com_17502_pos	N-Methylanthranilamide	C8 H10 N2 O	150.07912	9.702	Full match	No results	No results	2078.79572945	1783.95013055	1998.60432161	2258.15281172	1895.47564546	1131.98047697	1374.98621241	1739.12203981	1780.23432262	2280.04007837	2012.0720368	1864.16255743	1.00871823411876	0.0125232418293	0.985441335675199	0.583333333333333	0.169806743783271
Com_17503_pos	1-Ethyl-1-nitrosourea	C3 H7 N3 O2	117.05337	9.951	Full match	No results	No results	1209.1795989	1778.72704649	1392.86892193	1065.68479314	1097.4054213	1032.20061646	1076.73004262	1216.89490317	1496.1024713	969.412974502	1017.81993654	996.352297145	1.118517159528	0.161587389411	0.356596066144655	0.694444444444444	0.445577569671514
Com_17506_pos	thymine glycol	C5 H8 N2 O4	160.04875	10.776	Full match	No results	No results	997.005028664	930.302811274	1983.78076843	790.776472316	776.801488253	957.157401568	1328.97498447	1971.99545056	993.284488146	1046.47006615	1668.94464747	808.823853976	0.82315397181069	-0.280765781384	0.324782072765947	0.722222222222222	0.831973679121933
Com_17512_pos	L-(-)-Asparagine	C4 H8 N2 O3	132.05336	11.993	Full match	No results	No results	1190.65698985	1164.05103495	1362.75699447	1145.0325803	1115.62863209	1018.62722482	1370.36667216	1907.99035092	2000.79508186	1370.3754849	1169.33009833	1054.16712887	0.788542081280246	-0.342740347057	0.103630793117373	0.805555555555556	0.859473133280538
Com_17518_pos	Diethyl diallylmalonate	C13 H20 O4	240.13509	10.416	Full match	No results	No results	745.967928007	2142.20257496	1498.5340026	1483.21084823	986.457404116	860.143085706	1021.84090759	1924.51672603	1023.98000248	825.98656177	1423.12143632	896.015952685	1.08447157635601	0.116992240942	0.7856305765553	0.527777777777778	0.23729606386168
Com_17520_pos	guaiazulene	C15 H18	198.14047	14.734	Full match	No results	No results	2144.02759148	1259.26671851	1290.55805953	1458.0254813	1642.60345439	1465.38090748	1261.53445772	1231.35703628	1187.9056968	1073.11666176	1112.09289144	1046.70838575	1.33954054794457	0.421738252276	0.0154448143189183	0.972222222222222	1.10115910905654
Com_1752_pos	Eugenol	C10 H12 O2	164.08342	8.892	Full match	Invalid mass	No results	789906.328415	782522.960483	704700.409956	737996.412747	671431.768309	703392.110452	697174.831737	692809.474405	705645.674502	643751.44692	649663.932694	627051.483237	1.09308867824553	0.128410446276	0.0252083521344017	0.861111111111111	0.353148614027058
Com_17530_pos	3-hydroxy-quinazoline-2,4-dione	C8 H6 N2 O3	178.03746	2.78	Full match	No results	No results	649.359530632	673.320977703	648.835619812	1188.24215051	623.08846135	657.968063974	672.929135376	1424.073071	660.490558353	703.873352241	1120.64886579	1081.74158491	0.784075860415713	-0.350934851069	0.206334759226721	0.805555555555556	0.899882849743296
Com_17534_pos	3-Methyl-1-(4,6,7-trimethoxyfuro[2,3-b]quinolin-5-yl)-3-buten-2-yl hydroperoxide	C19 H21 N O6	359.13552	9.044	Full match	No results	No results	1495.20082372	845.941923757	1098.52834132	993.113987024	978.777405058	907.478907916	937.714160377	1336.57998373	1865.3245271	1507.49590526	962.158146537	702.410588331	0.864238933734842	-0.210497869467	0.528953927584307	0.583333333333333	0.507965751439761
Com_17541_pos	Tremetone	C13 H14 O2	202.09886	7.601	Full match	No results	No results	795.002199044	1009.33599039	761.164704691	837.769473407	802.727616051	813.141487821	782.689560628	834.646672151	782.726739872	942.879284355	762.205472639	772.854648625	1.02893378932383	0.0411501494938	0.615665963966243	0.638888888888889	0.107504435792289
Com_1758_pos	chaetominedione	C17 H12 N2 O4	308.0785	10.927	Full match	Invalid mass	No results	379085.460834	487818.764851	489130.300217	558080.957947	569949.145887	604012.587915	568338.934247	554279.376354	557993.197788	522782.351081	549547.714362	643318.333603	0.909258213981405	-0.137238041249	0.204541038653965	0.611111111111111	0.457740658875223
Com_1760_pos	Bevenopran	C20 H26 N4 O4	386.19655	11.892	Full match	No results	No results	489025.81276	447458.348235	538874.928378	560055.759714	403898.644406	660288.783034	650086.412107	609540.171789	632496.047756	687711.112655	649892.506368	726852.73506	0.783404624980891	-0.352170449344	0.0139628948386843	0.888888888888889	1.0119946064674
Com_1770_pos	1,2,2,6,6-Pentamethyl-4-piperidyl methacrylate	C14 H25 N O2	239.18767	11.91	Partial match	Full match	No results	387980.834062	395490.039986	442856.175601	438771.833978	408195.329903	473245.576255	481637.532286	508246.574232	565599.066072	549073.658132	517249.864052	510761.105708	0.812924077618742	-0.298807475622	0.000433132169174363	1	0.824264648874637
Com_1771_pos	2-[(1-~2~H)Cyclopentyl]ethyl 2-[(1E)-3,3-diethyl-1-triazen-1-yl]-4-methylbenzenesulfonate	C18 H28 D N3 O3 S	368.20002	15.679	Full match	Invalid mass	No results	308405.468556	197621.306173	139650.100677	257799.268934	194810.078738	236145.557669	245570.112589	283851.096257	317117.921912	282039.40133	304983.066859	375391.856186	0.737681656186609	-0.438929734056	0.0338909678258705	0.861111111111111	1.2898596027623
Com_1772_pos	4-Methoxybenzaldehyde	C8 H8 O2	136.05224	7.328	Not the top hit	Full match	No results	676827.290709	635699.880016	588255.644225	582912.55767	545451.591926	534356.494994	494419.906238	474533.383008	494417.923389	474875.788474	428415.73792	488818.204556	1.24795210682306	0.319562568355	0.000844926164795	1	0.870711803081564
Com_1775_pos	2-Butyl-5-nitro-1H-isoindole-1,3(2H)-dione	C12 H12 N2 O4	248.07889	5.632	Full match	Invalid mass	No results	503859.547624	703645.850114	664989.76805	609133.11077	646570.540128	557092.501232	710753.007945	543409.724332	606940.357902	476287.149144	593166.894647	547151.087197	1.05968962418628	0.0836417711881	0.443736054053082	0.666666666666667	0.235525932314385
Com_1777_pos	4-iodophenetole	C8 H9 I O	247.9687	0.873	Full match	No results	No results	522838.976522	505438.60806	528025.034605	564454.725288	492558.757165	306337.958918	749155.663532	396384.034305	398236.147601	477825.406702	449429.880006	297079.704838	1.05474608225555	0.0768957288268	0.634788177625014	0.722222222222222	0.356680539264797
Com_1780_pos	Linoleic acid	C18 H32 O2	280.23906	14.429	Full match	No results	No results	191462.093284	184321.832788	152283.008417	166864.120856	195521.744337	718980.057753	163981.138923	169675.358007	147945.574934	128386.048662	130380.347248	147759.795845	1.81216263839728	0.857712440527	0.138045499097506	0.916666666666667	1.73466559542417
Com_1784_pos	beta-Ionone	C13 H20 O	192.15103	11.695	Full match	No results	No results	321984.149301	450405.258439	416857.369831	401135.853732	458304.047648	444136.295557	452214.938365	538778.468694	547806.399509	564225.039722	339542.677984	499477.208256	0.847309677839027	-0.239038747492	0.128527966843971	0.833333333333333	0.629790044836237
Com_1786_pos	Isatin	C8 H5 N O2	147.03174	1.004	Full match	No results	No results	535025.227693	662112.940767	752727.525141	600452.196392	631219.466818	404202.08984	557032.762697	585178.48822	613993.703929	619480.251189	537354.032175	502593.947248	1.04980226270117	0.070117612191	0.73464375606151	0.638888888888889	0.190488235596617
Com_1788_pos	2,2,2-Trifluoroethyl [7a'-(2-acetoxyethyl)tetrahydro-1'H-spiro[cyclohexane-1,3'-pyrrolo[1,2-c][1,3]oxazol]-5'-yl]acetate	C19 H28 F3 N O5	407.19132	1.155	Full match	No results	No results	321199.480348	493149.679569	569470.440917	463912.231197	713060.407228	438732.97914	489312.481674	494070.251328	450863.78352	509949.800053	406462.074815	452814.939175	1.069931782727	0.0975188154499	0.73123922338035	0.555555555555556	0.206595502015065
Com_178_pos	N1-(1,3,5-Trimethyl-1H-pyrazol-4-yl)-2-cyano-3-(dimethylamino)acrylamide	C12 H17 N5 O	247.14124	1.826	No match	Invalid mass	No results	13478119.2285	12613395.5749	12375726.9121	12503307.8737	12686086.0834	15845672.6623	16899794.4166	12129304.3194	15304649.0487	13724566.954	12351521.0022	14464542.2288	0.936705637634036	-0.0943323467321	0.358935151729321	0.583333333333333	0.250956486122144
Com_1791_pos	Propiolic acid	C3 H2 O2	70.00527	1.052	Full match	No results	No results	712742.45898	610607.642062	697041.967574	616180.641736	608175.243348	627102.627067	598330.168195	328624.657438	614962.915153	493673.091703	597447.932681	709503.668119	1.15835495226823	0.212077403077	0.184458957743912	0.805555555555556	0.682646422306002
Com_1792_pos	995	C12 H19 N O2	209.141	10.3	Full match	Invalid mass	No results	529890.541033	492386.175878	509065.744426	235468.0619	512120.362209	514321.311014	455290.930831	692365.653491	586182.409597	658283.25355	562956.107716	661367.515808	0.772374949356848	-0.372626721154	0.0880319130424095	0.861111111111111	1.13410903996149
Com_1796_pos	Erucamide	C22 H43 N O	337.33316	15.316	No results	Full match	No results	589553.861011	569667.68094	591061.127693	665928.633186	565488.793335	544200.208425	486563.654344	676436.448413	559300.816006	601192.789084	572200.927522	565362.34729	1.01873512116555	0.0267789886419	0.692607211074139	0.555555555555556	0.0852781953039631
Com_1807_pos	3-O-(3-Methylbutanoyl)-beta-D-fructofuranosyl 2-O-acetyl-3-O-decanoyl-4-O-(3-methylbutanoyl)-alpha-D-glucopyranoside	C34 H58 O15	706.37594	6.43	Full match	No results	No results	642121.839927	613160.70132	741842.883255	706366.634015	662281.876121	676658.646384	675233.748103	693286.578767	562998.831167	572381.361435	675250.765649	585762.607972	1.07371182869232	0.102606843322	0.161029600706443	0.722222222222222	0.290395873587057
Com_1809_pos	Cyclothialidine	C26 H35 N5 O12 S	641.20055	15.638	Full match	No results	No results	514365.56358	491345.96289	408000.198794	455374.687762	358136.380499	337261.546577	222860.141984	320016.752684	286342.44039	435357.619056	400410.400613	295058.249167	1.30837993514394	0.387781540038	0.0457125020533231	0.861111111111111	1.11793690727704
Com_1814_pos	Stearoylethanolamide	C20 H41 N O2	327.31252	14.296	Full match	Invalid mass	No results	559856.390589	542249.733693	469497.837129	522760.84278	538476.694273	457222.07608	494880.304224	496357.752264	483316.453658	509827.918944	518710.378668	381613.164363	1.07118839992972	0.0992122426844	0.246790334123254	0.722222222222222	0.28856482134072
Com_1816_pos	Olaquindox [BAN:INN]	C12 H13 N3 O4	263.08991	1.107	Full match	No results	No results	645284.051882	616121.544257	704211.657167	515986.439164	650735.602197	668114.985698	688742.680162	598452.73693	606005.777636	476164.533744	533740.677941	667249.562197	1.0644468825456	0.0901039589964	0.382081697421512	0.666666666666667	0.259933202968984
Com_1818_pos	8'-(Ethoxycarbonyl)-7-ethyl-6''-methyl-1',2',2a',3',3'',4,4'',5'',6'',7,8',8a'-dodecahydro-3H,5'H-dispiro[oxepine-2,4'-[5,6]diaza[8b]azoniaacenaphthylene-7',2''-pyran]	C24 H38 N3 O4	432.28372	14.471	Full match	No results	No results	307513.720856	461256.045257	460955.076277	333541.432786	510754.210808	608957.090969	520172.213453	519002.980687	534154.361557	531374.18114	520927.049833	416033.458109	0.882075522161368	-0.181025912139	0.231947652818378	0.75	0.613634765501827
Com_1824_pos	Sinapinic acid	C11 H12 O5	224.06792	7.39	Full match	Full match	Full match	749288.866269	656418.314476	669546.560956	614032.058604	598269.284023	606444.41703	632234.552098	616397.897875	591722.635508	581682.292772	566579.157546	598533.5093	1.0855412938966	0.118414606991	0.0750884817906119	0.805555555555556	0.328069628930585
Com_1832_pos	(2E)-3-(Carbamimidoylsulfanyl)acrylic acid	C4 H6 N2 O2 S	146.01438	1.323	Full match	No results	No results	437921.970707	699777.562204	727941.575781	711356.625335	611405.526456	624907.046816	586972.503828	578484.958611	626574.69427	610308.430992	603835.228186	634461.0618	1.04742945682671	0.0668530833391	0.691766683157793	0.722222222222222	0.179310537652689
Com_1833_pos	Botrydial	C17 H26 O5	310.17677	12.186	Full match	Invalid mass	No results	280153.666496	306918.829601	317724.324296	376973.222743	360057.353948	389131.57265	462521.530635	438454.424398	397772.070981	510095.733725	478945.822995	498886.164456	0.728810652542535	-0.456384048676	0.000806820524376885	1	1.27137738545828
Com_1840_pos	11(Z),14(Z),17(Z)-Eicosatrienoic acid	C20 H34 O2	306.25471	15.013	Not the top hit	Full match	No results	295251.312895	222410.126194	199994.367097	189920.730597	234026.051139	197304.320149	249113.417562	245570.231231	277293.421677	233807.334004	226479.133919	209110.955915	0.928909810294517	-0.106389565618	0.321477623733009	0.722222222222222	0.369596835419929
Com_1841_pos	4-Vinylcyclohexene	C8 H12	108.09372	11.678	Full match	Invalid mass	No results	572449.838432	658147.39283	628282.781062	634724.4345	585281.55047	621326.136717	619464.261416	633583.087421	655129.57404	638836.540763	667777.715002	631993.763442	0.961897321976728	-0.0560451935957	0.140594487867149	0.722222222222222	0.157424757793312
Com_1849_pos	Benzo[k]tetraphene	C22 H14	278.11081	1.084	Full match	No results	No results	492802.133847	474130.880204	484571.057067	565838.802454	482830.702292	553439.216782	577510.99538	475075.226436	550479.434012	457146.588686	541230.671688	610696.712992	0.950647588570806	-0.0730174714118	0.411014632792999	0.583333333333333	0.203254885293714
Com_184_pos	tenacibactin A	C15 H28 N2 O5	316.20013	13.766	Full match	No results	No results	611566.020316	580413.066539	599642.401496	2600991.59964	3318584.17819	2913204.21147	1970792.2015	2185084.85886	2231870.386	2149864.31037	1805754.74974	2825217.03371	0.806799109808113	-0.309718602751	0.225703723790586	0.527777777777778	2.16023888047331
Com_1853_pos	dimethyl 2,3'-dimethoxyosoate	C19 H20 O8	376.11712	0.958	Full match	No results	No results	600279.98943	553759.910086	645126.721178	590985.567735	495584.890995	624945.170634	465898.955116	559482.962872	559591.288267	657696.542049	496447.654779	522010.037978	1.07652408975339	0.106380603554	0.251455736622598	0.666666666666667	0.301033492224462
Com_1854_pos	6470	C21 H26 O4	342.18437	15.539	Full match	Invalid mass	No results	255850.846328	294266.185859	260902.460021	258035.097502	226242.645877	190700.726675	260478.258783	277736.900617	276131.153568	213389.5799	356911.942434	414553.363018	0.825920949613388	-0.275924389584	0.158823541819367	0.75	0.707207722532558
Com_1860_pos	(+/-)-Methoprene	C19 H34 O3	310.2496	14.078	Full match	No results	No results	376556.35091	336750.035332	347967.826306	338373.682441	366913.552688	384721.25732	358209.703374	82778.9248546	373670.858994	287139.371099	339425.901171	380395.881841	1.18097185340525	0.239974580792	0.312258670281571	0.611111111111111	1.08534658191135
Com_1874_pos	spheroidene	C41 H60 O	568.46548	7.119	Full match	No results	No results	611139.313937	515160.62435	463730.77654	502328.852073	399061.515973	376322.783639	395787.557892	484694.401558	430456.178764	366965.969915	393330.64599	424956.049151	1.14884802185605	0.200187960198	0.156839920156562	0.75	0.543323371726954
Com_1878_pos	Sertindole	C24 H26 Cl F N4 O	440.17819	5.375	Full match	No results	No results	634988.660998	649142.858695	541775.964936	603733.518483	651061.666041	652349.481901	672099.573105	599851.434267	587753.003993	491948.188633	645786.547473	555309.204383	1.05075063067897	0.071420322421	0.360987769172627	0.666666666666667	0.20889050920967
Com_187_pos	4-Pyridoxate	C8 H9 N O4	183.0526	1.017	Full match	Invalid mass	No results	12681923.0152	16371041.266	18973020.0209	17091077.4682	16355876.7801	16608312.6849	16509325.6667	16688870.7832	17474997.79	17345070.509	17724565.2287	15322574.0082	0.970473053757156	-0.0432399393937	0.560598551672787	0.638888888888889	0.161279805945646
Com_1892_pos	Mequitazine	C20 H22 N2 S	322.15163	5.838	Full match	No results	No results	336445.436475	579639.586524	601819.156722	653671.823756	620944.109195	599385.928995	596601.617348	570512.287835	629957.373291	589131.100605	630429.972837	565171.612693	0.946982602951379	-0.0785901727484	0.490493849895432	0.555555555555556	0.371425153486348
Com_1893_pos	Vorinostat	C14 H20 N2 O3	264.14638	6.618	Full match	Invalid mass	No results	616799.258681	627784.345397	638552.289108	701197.533555	624024.970083	630397.088324	596540.975832	627538.617501	603090.134454	584323.41853	572588.008874	586819.481944	1.07501044560789	0.10435067819	0.0127920194500639	0.944444444444444	0.285105645919161
Com_1894_pos	(9Z,12E)-9,12-TETRADECADIEN-1-YL ACETATE	C16 H28 O2	252.20807	12.108	Full match	Invalid mass	No results	513237.937369	531455.75013	550818.758281	547485.178163	590749.068382	613280.067219	629720.655913	605834.491686	626341.960143	652681.712653	612448.019569	627765.073488	0.891401397652122	-0.165852871895	0.00603589467316815	0.944444444444444	0.464523819824163
Com_1895_pos	Formylcyclohexane	C7 H12 O	112.08853	11.836	Full match	No results	No results	486910.756928	442568.507593	461757.410287	316543.271479	458741.144975	475014.186775	566978.800466	494886.300904	522078.970385	516480.343446	607363.943978	521745.971574	0.817930700684361	-0.289949479122	0.0230234284059459	1	0.82825068005402
Com_1896_pos	Alacepril	C20 H26 N2 O5 S	406.15738	1.358	Full match	No results	No results	600066.033735	499801.194684	481714.43457	497495.758097	487883.673352	520280.999635	493708.692251	469304.671625	493441.244311	456015.610077	540213.898594	427449.598195	1.07190929293927	0.100182827285	0.167280668766315	0.75	0.277746558368587
Com_1901_pos	(2-(t-Butylthio)ethyl)diphenylphosphine	C18 H23 P S	302.12547	6.974	Full match	Invalid mass	No results	639107.75407	610075.25059	588487.822182	592189.202008	524763.235612	640905.734378	563548.2304	546559.925575	660715.190983	575660.675675	594422.46073	635231.502933	1.00542233342738	0.00780164105965	0.900374931115761	0.555555555555556	0.0240849785055894
Com_1910_pos	Arachidonic acid ethyl ester	C22 H36 O2	338.2809	15.012	No match	Invalid mass	No results	80907.8162568	57780.8438754	60358.8371532	69010.5278415	72967.178007	68705.6919149	51779.0063059	46386.2372477	51529.0660084	45143.7336569	39508.1017546	40009.9852578	1.4934271550753	0.578626869001	0.000185807820307984	1	1.58352138976754
Com_1913_pos	4-Amino-N-(3-iodobenzyl)benzamide	C14 H13 I N2 O	352.00616	0.947	Full match	No results	No results	484088.679757	603202.563816	575924.243507	619112.965137	557957.993692	604353.960638	601715.51906	650653.571921	409481.483655	580071.022616	580140.675468	563427.327715	1.0174718617078	0.0249888971589	0.757124518642891	0.527777777777778	0.130162172079983
Com_1920_pos	(3aS,10aR,10bR)-6,10a-Dimethyl-3-methylene-3,3a,4,5,7,8,10a,10b-octahydrofuro[3',2':6,7]cyclohepta[1,2-b]pyran-2,9-dione	C15 H18 O4	262.11959	8.892	Partial match	Full match	No results	669126.37708	677864.731245	609662.793249	648933.321357	606282.608661	607952.176943	577172.396974	556930.145325	567662.32541	560802.100982	571688.847117	591139.576253	1.11514776290882	0.157234887447	0.00232203175092678	1	0.427873386114526
Com_1921_pos	(2E,4E)-N-[(2R,3S,5R,9R,10S)-7,9-Dibromo-10-hydroxy-2-methoxy-8-oxo-1-oxaspiro[4.5]dec-6-en-3-yl]-4,6-dimethyl-2,4-dodecadienamide	C24 H35 Br2 N O5	575.08935	1.105	Full match	No results	No results	412793.977456	509598.999276	423716.204664	522228.055939	419357.709135	436465.811712	395589.190907	406632.976423	418985.324599	371699.452918	436064.749635	352093.412683	1.14409335132608	0.194204772397	0.0340332438770653	0.888888888888889	0.525326319071065
Com_1928_pos	Xipamide	C15 H15 Cl N2 O4 S	354.04276	0.975	Full match	No results	No results	542628.299133	571648.963264	597236.304041	509554.04119	567540.115967	650455.296401	488953.194786	467376.035354	568946.86626	533543.68148	414467.75683	565151.980263	1.13185172949759	0.178684980141	0.0664001741791247	0.833333333333333	0.505951724736958
Com_1934_pos	Etoglucid	C12 H22 O6	262.14071	9.549	Full match	No results	No results	430385.929151	470193.497307	461268.003909	508523.213619	552719.3048	515008.777036	643928.377677	645281.635969	630609.395477	663284.290797	615100.075929	627024.793097	0.768084487728157	-0.380663081698	0.00047958598635575	1	1.0569417308405
Com_1939_pos	5-Chloro-2-phenyl-4-(1-pyrrolidinyl)-3(2H)-pyridazinone	C14 H14 Cl N3 O	275.08177	1.221	Full match	No results	No results	368388.419756	556844.570379	629934.516841	437966.378007	451893.390985	531598.858482	565469.406462	525876.087639	503941.955024	655234.811409	582303.494984	442422.222469	0.908824661355707	-0.137926111351	0.309701006968765	0.666666666666667	0.410803608739949
Com_1942_pos	zygosporamide	C36 H50 N4 O6	634.37504	9.352	Full match	No results	No results	574497.177801	617564.917804	549616.805441	573063.633573	641731.581062	622966.974323	555706.915585	539302.662915	590871.331201	585153.20349	591661.574114	584657.731741	1.0383156743455	0.0542451263315	0.241921076442004	0.638888888888889	0.152310495038355
Com_1943_pos	6-Formyl-1-methoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-2-yl (2xi)-2-O-beta-D-glucopyranosyl-beta-D-arabino-hexopyranoside	C30 H37 N O13	619.22957	1.081	Full match	Invalid mass	No results	489278.553308	427306.285763	456659.060572	529889.314646	408739.07987	531986.434642	534423.265529	476169.455479	540135.616567	434963.074037	494977.071157	499448.41587	0.954277575520535	-0.0675191236462	0.398102705648979	0.694444444444444	0.19811297599113
Com_1948_pos	Amodiaquine	C20 H22 Cl N3 O	355.14662	0.992	Full match	No results	No results	616181.75221	494153.029321	595475.231471	73620.9248278	116830.956024	517775.141803	451715.765045	483079.775753	494278.860419	518295.109639	522060.330329	532224.260048	0.804235582862522	-0.314309926265	0.254777717416041	0.527777777777778	2.03691081929911
Com_1950_pos	(5S,6S)-3,8,10-Trihydroxy-5-(4-hydroxy-3-methoxyphenyl)-6-(hydroxymethyl)-2,4-dimethoxy-5,6-dihydro-7H-benzo[c]xanthen-7-one	C27 H24 O10	508.13942	1.101	Full match	No results	No results	431066.55963	415558.358901	533028.790951	534248.212659	581891.673691	523951.693725	634691.080198	536063.912264	615023.507077	623791.747557	538438.173014	492610.194755	0.877675100782853	-0.188241115533	0.0846344506103259	0.833333333333333	0.533439876251397
Com_1955_pos	Ethylene glycol tetraacetic acid	C14 H24 N2 O10	380.14178	1.18	Full match	No results	No results	460019.422177	523779.874596	506556.439076	602574.20706	502817.684525	486912.588368	526090.023221	531352.535893	532857.842153	587380.231427	508457.179088	570726.720332	0.946511648060804	-0.0793078346043	0.221864237420766	0.805555555555556	0.229383059156017
Com_1959_pos	1,1,1-Trifluoro-2-(3-thienyl)-4-penten-2-ol	C9 H9 F3 O S	222.03159	1.313	Full match	No results	No results	686436.587163	619831.586002	634249.802728	619728.764492	558947.580752	550374.517046	531246.494662	585305.228642	544265.644675	547534.167411	474980.52223	500384.790265	1.15260527663469	0.20489852952	0.0108116657366978	0.944444444444444	0.566209839441027
Com_1960_pos	Propoxur	C11 H15 N O3	209.10472	8.324	Full match	Invalid mass	No results	36973.7729578	26444.1391735	33681.0383396	40512.7583013	32542.8074576	39020.2737254	554581.299939	612447.326676	619131.491918	569271.556039	656398.199032	624049.602473	0.0575307271133456	-4.11952348565	3.06102620460925e-09	1	11.3267419470207
Com_196_pos	3-Methoxytyrosylleucylphenylalanine	C25 H33 N3 O6	471.23573	7.341	Full match	No results	No results	16724157.4314	14895360.2025	16576218.1428	16316073.0055	15119621.597	17421687.5541	15516639.8201	15760749.9205	14688240.4035	16597660.8491	14443542.9203	15054740.347	1.05421962108399	0.0761754487995	0.138686963971173	0.75	0.207661558947946
Com_1971_pos	4-tert-octylphenol	C14 H22 O	206.1665	13.939	Full match	Invalid mass	No results	502471.631357	575245.99844	661471.863111	582480.964156	506628.625476	579801.864807	365711.76223	406440.580824	362900.963252	409729.236812	301861.601153	381248.881566	1.52974173706864	0.613288106447	4.38817602859143e-05	1	1.6846873851628
Com_1972_pos	Valproic acid	C8 H16 O2	144.11468	9.299	Full match	No results	No results	177245.915406	159950.078265	158325.768395	161802.039005	132678.874658	157511.399869	167474.952193	175215.823299	149471.829892	172829.076838	133382.84566	146397.51979	1.00290231694805	0.00418109376907	0.944815408236211	0.5	0.0812772194534788
Com_1978_pos	2-(Dimethylamino)ethyl acrylate	C7 H13 N O2	143.09444	0.627	Full match	Invalid mass	No results	484200.657943	533572.748434	544135.354406	550135.341266	516823.081449	538677.447513	528050.289553	546711.175254	517183.373525	523200.368905	559485.932849	576117.315247	0.97440471772416	-0.0374069766054	0.336147643955813	0.638888888888889	0.111273348650797
Com_1984_pos	2-(4-Nonylphenoxy)ethanol	C17 H28 O2	264.20795	11.583	Full match	No results	No results	589431.173112	470493.476289	599179.242394	589457.339139	620485.718297	581066.575435	587014.725994	566502.508945	587946.020809	550471.533718	518637.056457	489244.208039	1.04554722695028	0.0642582293576	0.415263888762825	0.777777777777778	0.170335114451853
Com_1987_pos	Transfluthrin	C15 H12 Cl2 F4 O2	370.01665	0.972	Full match	No results	No results	569058.479694	514015.088373	490851.199867	478974.021963	475066.831247	621687.149419	481385.841953	497478.383672	412140.543144	459603.643847	425572.482526	421006.493966	1.16775452209297	0.22373703194	0.0201953383776082	0.861111111111111	0.604046025909431
Com_1991_pos	(5S)-5-(7-Hydroxy-6-methyloctyl)-2(5H)-furanone	C13 H22 O3	226.15624	11.12	Full match	Invalid mass	No results	207079.864811	222242.349079	209252.110052	210611.280982	226209.200936	227680.362068	236997.73409	232533.231873	198449.610905	208427.892211	213985.357455	230545.920512	0.986475856178944	-0.0196443532109	0.72476766917081	0.611111111111111	0.0603652123091468
Com_1994_pos	spectinomycin	C14 H24 N2 O7	332.15718	0.982	Full match	No results	No results	511826.010312	514607.484475	571456.00877	356083.875193	522382.692273	556252.628545	531418.768304	512096.596592	453812.317825	417693.917643	535649.857262	519934.56269	1.02087206409331	0.0298020786908	0.87285797794834	0.583333333333333	0.0587486049339267
Com_1998_pos	{(1R,2R)-2-[(2Z)-5-(beta-D-Glucopyranosyloxy)-2-penten-1-yl]-3-oxocyclopentyl}acetic acid	C18 H28 O9	388.17193	10.642	Full match	Invalid mass	No results	607401.52867	566763.208574	577888.439758	585365.545599	576302.832024	615607.316307	577922.880826	610403.951502	621750.159689	587732.829721	536409.280166	584612.386774	1.00298320118135	0.00429744266463	0.887052254267388	0.583333333333333	0.0143547334502162
Com_1_pos	Betaine	C5 H11 N O2	117.07874	1.032	Partial match	Full match	Full match	757491533.69	734942311.882	748673160.748	731618836.511	753136257.849	732395778.089	744647261.563	736906694.939	738156871.76	740670036.613	718705331.153	725316844.902	1.0122274999219	0.0175335747389	0.178146587305559	0.666666666666667	0.0497078565878533
Com_2003_pos	(6E,8R,14E,16R)-2,3,6,11,12,14-Hexamethoxy-8,16-diphenyldispiro[4.3.4.3]hexadeca-2,6,11,14-tetraene-1,4,10,13-tetrone	C34 H32 O10	600.20158	7.986	Full match	No results	No results	446754.381492	478482.02698	440757.421556	490181.265216	453911.308119	509394.875177	539611.137403	524222.694553	541341.173976	572356.775127	541658.082765	548323.129352	0.86288295851564	-0.212763209435	0.000636692794264079	1	0.588255219401008
Com_2004_pos	Tomatidine	C27 H45 N O2	415.34365	10.48	Full match	Full match	Full match	660213.284364	618403.48015	587621.08887	584947.862334	591201.169557	547758.13257	553695.853436	567953.521843	563597.626832	567273.598448	538419.34859	533975.204732	1.07977041569148	0.110724594469	0.0309197578144903	0.888888888888889	0.306047781744366
Com_2005_pos	4,5-Dihydroxy-3-oxo-1-cyclohexene-1-carboxylic acid	C7 H8 O5	172.03685	1.221	Full match	No results	No results	519493.722383	413986.6563	316428.562158	409988.528827	474767.345489	536563.63433	305548.80805	586575.021563	405772.116503	558893.798737	547334.486927	594684.330867	0.890763246030333	-0.166886062877	0.462784463104054	0.694444444444444	0.414136583270883
Com_2008_pos	Ramatroban	C21 H21 F N2 O4 S	416.12056	8.43	Full match	No results	No results	559428.746915	616556.263507	580792.00066	559757.738636	508547.884464	579031.3631	502412.522558	535562.822781	479524.680392	556181.910991	543507.082678	512029.597409	1.08784793078897	0.121476897737	0.03558216235095	0.888888888888889	0.331372603560047
Com_2012_pos	Laurophenone	C18 H28 O	260.21314	13.693	Full match	Invalid mass	No results	454426.292914	502434.975097	400420.779973	401494.703988	557502.315193	421472.479431	391304.445309	395711.565322	477809.400966	320863.572883	340747.068477	296975.216038	1.23132934728422	0.300216695326	0.038806644051613	0.888888888888889	0.84270289342705
Com_2013_pos	N-Acetyl-DL-tryptophan	C13 H14 N2 O3	246.09961	8.865	Not the top hit	Full match	No results	620195.461697	562984.490302	526112.603691	648682.442871	508471.53803	538087.613682	490831.305554	523008.285925	427912.343039	467514.957966	471232.315032	451301.899594	1.20225044821298	0.265737464067	0.00436249381050073	0.972222222222222	0.720866534699819
Com_2014_pos	16-Oxohexadecanoic acid	C16 H30 O3	270.21852	12.11	Full match	No results	No results	492722.449017	501507.814108	515297.41627	532197.948202	523588.871279	579022.463147	586405.526966	570799.477952	590626.761734	624595.104081	577624.831159	587174.694435	0.888927258172683	-0.169862728214	0.00222170812614392	0.944444444444444	0.472022442239048
Com_2018_pos	Aminolevulinic acid	C5 H9 N O3	131.05802	1.226	Full match	No results	No results	403009.531232	410661.921939	413199.064323	409776.94537	371220.138389	437883.727047	476848.88892	500245.51059	460493.243661	469179.527477	442333.840094	514127.451755	0.854193565178197	-0.227365064995	0.000511045475706993	1	0.622844232063221
Com_2020_pos	threonine phosphate	C4 H10 N O6 P	199.02423	1.258	Full match	No results	No results	652896.327358	572542.670545	601621.619827	524652.277636	583423.806398	570766.441432	199531.467932	227611.532482	307375.505201	315632.231298	239166.693588	242409.175376	2.28885698645201	1.19462732249	2.13938993239124e-05	1	3.31887849336432
Com_2024_pos	(¨C)-adaline	C13 H23 N O	209.17729	11.706	Full match	No results	No results	357240.89295	405555.808897	393693.964329	436722.027757	403911.323507	427109.748872	453568.85429	467272.537857	493218.43067	504887.062836	494642.44434	465649.813394	0.841970272556189	-0.248158797929	0.000809511225702974	1	0.687386119608203
Com_202_pos	Oxoadipate	C6 H6 O5	158.02133	1.251	Not the top hit	Invalid mass	No results	14254996.4721	15635993.2889	14964202.8934	14685940.562	14549470.6197	15227638.8921	15413726.7485	17050230.8414	16010544.9119	11833093.1853	14262407.8238	14274420.8283	1.00533312464484	0.00767362840874	0.839122570099578	0.527777777777778	0.0449702720970038
Com_2034_pos	CCCP	C9 H5 Cl N4	204.021	1.312	Full match	No results	No results	647876.563336	564230.953325	446068.821303	434410.920121	434820.519136	392362.560095	373827.829905	414786.359569	403691.723161	398587.398965	326347.719884	349969.727105	1.28782484215677	0.364936384962	0.0263483421311239	0.916666666666667	0.973848757314574
Com_2037_pos	dopamine	C8 H11 N O2	153.07875	8.578	Full match	No results	No results	526779.669206	561832.11147	571113.94149	565573.672512	511902.131024	554409.19112	572314.008871	531158.6579	471136.3651	547642.206909	487322.739246	468599.84671	1.0693388041867	0.0967190220749	0.114540380006358	0.722222222222222	0.27373596753599
Com_2038_pos	Docosanamide	C22 H45 N O	339.34878	15.445	No results	Full match	No results	424154.00023	291795.39248	382952.467856	486781.690456	477343.735658	325265.471094	578300.691586	372286.420506	479873.940607	193597.750102	437333.133746	441844.76077	0.954081873413649	-0.0678150201664	0.944573683865736	0.583333333333333	0.0510144472413221
Com_203_pos	Hexadecanamide	C16 H33 N O	255.25536	14.86	Full match	Full match	No results	15352051.9859	9199695.04591	6935838.74113	3754113.48017	3820357.0094	3440263.09651	3559926.3293	10920774.0842	5705413.33932	4995814.57574	6624319.40406	5164117.5408	1.14963211871691	0.201172273855	0.892025870040147	0.5	0.763206087280831
Com_2043_pos	streptobiosamine	C13 H23 N O9	337.13605	0.992	Full match	No results	No results	581508.669784	545803.631946	520146.690586	597420.221676	532588.405906	469791.70385	464253.600844	514985.274395	539962.009963	483044.417067	588147.154608	474031.461804	1.05966387481589	0.0836067147532	0.277829271751671	0.694444444444445	0.236151789205911
Com_2045_pos	4,4¡ä-dimethoxy-2,2¡ä-bipyridine	C12 H12 N2 O2	216.08931	6.756	Full match	Invalid mass	No results	553473.270492	513322.583246	486558.620871	492640.667847	511461.739013	521359.06173	525704.321249	500237.35825	532138.124841	534109.714537	538823.097097	601925.100929	0.952327639070127	-0.0704700907435	0.155453240916858	0.777777777777778	0.191034754363536
Com_2047_pos	Dimedone	C8 H12 O2	140.08345	12.424	Full match	Invalid mass	No results	211239.746219	191581.151414	240433.684893	248332.027478	208775.681486	271471.833696	380410.879186	254103.108793	362676.031885	347360.826247	375244.758351	332749.070683	0.668357742366357	-0.581307574543	0.000607702642382659	0.972222222222222	1.58770350184883
Com_2048_pos	octyl methoxycinnamate	C18 H26 O3	290.18705	12.064	Full match	Invalid mass	No results	80641.6359375	81247.0611436	80450.4285351	95598.4175357	89393.4721058	96648.9242825	292502.915666	298057.983417	163616.654531	298261.662836	293796.41437	190308.153479	0.341012045926989	-1.5521053929	0.000101411992177836	1	4.15433041770389
Com_2051_pos	carglumic acid	C6 H10 N2 O5	190.05863	1.22	Full match	No results	No results	501093.125751	454911.734165	479048.285278	482798.21574	470060.234849	475838.511927	502122.299713	502086.054606	498483.096762	504165.21641	605247.777179	558660.825088	0.903173166119789	-0.146925471576	0.0277548979912588	0.972222222222222	0.39357444238681
Com_2055_pos	Modafinil	C15 H15 N O2 S	273.08139	0.985	Full match	No results	No results	559554.560379	447987.227805	523672.191527	431601.616083	437784.552753	594139.538462	479030.26105	489503.993257	453308.639267	369079.100614	334254.83124	492804.761824	1.14391166904748	0.193975653911	0.150135869925454	0.666666666666667	0.543265599741309
Com_2056_pos	tert-butyl 4-(2-methoxyphenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate	C17 H22 N2 O3 S	334.13628	1.086	Full match	No results	No results	438248.039267	512478.978496	603740.354513	592930.451467	497349.820307	535873.476199	559176.723419	563071.965029	471928.632699	506291.740558	582568.811634	465719.24159	1.01011955008182	0.0145260495151	0.899631898162466	0.444444444444444	0.0754697745718185
Com_205_pos	Acetylcholine	C7 H15 N O2	145.11005	1.078	Partial match	Full match	No results	4846743.79708	4772942.65809	4191993.33647	4419772.53233	4928309.12772	4685214.62652	14428977.1272	13917418.7818	17395513.7136	16307173.5104	14880110.2739	13881774.0445	0.306625695768653	-1.70544949246	1.25165935321102e-09	1	4.66961382049408
Com_2061_pos	3-(beta-D-Galactopyranosyloxy)-2-hydroxypropyl 8-{(1S,5S)-4-oxo-5-[(2Z)-2-penten-1-yl]-2-cyclopenten-1-yl}octanoate	C27 H44 O10	528.29394	6.258	Full match	No results	No results	331070.72627	507289.915035	534614.012664	520216.072064	463536.569646	500855.157899	475503.030052	621764.897409	407161.710789	531624.169188	427955.360408	454576.132002	0.979098487793666	-0.030474106657	0.816769932788593	0.555555555555556	0.148714243460805
Com_2065_pos	(2S,8R)-2-Amino-8-hydroxydecanoic acid	C10 H21 N O3	203.15172	11.135	Full match	No results	No results	575139.858017	536205.148207	591850.292924	524732.72186	528899.457195	487002.423429	443552.873339	515835.542828	525552.985696	443691.52429	465726.088309	473252.362867	1.1311957845046	0.177848648947	0.0135093688640837	0.916666666666667	0.492632484997478
Com_206_pos	4-Coumaric acid	C9 H8 O3	164.04711	6.426	Full match	Full match	Full match	11721968.3521	12802357.5706	12982904.2779	13125427.5786	12332451.7975	13203247.2074	13959414.3885	14197271.2817	14032943.484	13436178.3179	13491482.0809	14306351.3945	0.913030837769765	-0.131264506588	0.00278094772703152	1	0.363050591500694
Com_2070_pos	2-Amino-4-methyl-2-[2-(4-octylphenyl)ethyl]-1-pentanol	C22 H39 N O	333.3019	15.469	Full match	Invalid mass	No results	434955.35586	625682.109785	379967.763501	315426.495744	251352.369844	318392.48848	517887.353543	403397.916695	309769.161429	371523.412616	356152.81321	400438.27732	0.985845714096075	-0.0205662139283	0.764938059510502	0.555555555555556	0.313107739325657
Com_2072_pos	4-[4-(2-Pyrazinyl)-1-piperazinyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine	C18 H20 N6 S	352.14707	1.096	Full match	No results	No results	614745.332043	497415.334455	434106.223065	541457.422225	460892.606047	452772.962198	500346.026247	484785.173201	604598.412593	492021.932057	589592.803065	483475.934467	0.951366357541696	-0.0719270856327	0.457020983344689	0.638888888888889	0.230091873248138
Com_2075_pos	Hemibrevetoxin B	C28 H42 O7	490.29099	9.293	Full match	No results	No results	453255.053634	591739.954183	565140.158835	427713.96304	544730.782452	463828.327196	390596.923877	613425.230875	509033.768328	338522.045394	535321.186974	561252.717784	1.03332812227217	0.0472984393031	0.681064668366006	0.444444444444444	0.184845077957412
Com_2080_pos	2BP70L44PR	C22 H30 F O8 P	472.16793	1.353	Full match	No results	No results	36076.5881832	53721.9091025	47351.9283845	41422.6112845	32577.4703908	43008.5553643	35282.9933234	48919.1188409	41852.5045009	39250.3081066	50298.2104407	56526.4565986	0.933963340841762	-0.0985621713162	0.517218285254361	0.611111111111111	0.273129436518441
Com_2083_pos	(4E)-4-[(2-Ethoxyphenyl)hydrazono]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)-2,4-dihydro-3H-pyrazol-3-one	C21 H19 N5 O2 S	405.12596	1.238	Full match	No results	No results	515775.013132	541663.983724	524896.717776	464413.033225	559931.457152	480083.997749	536812.229019	519977.753521	482470.163636	488062.850445	517295.828434	474210.189077	1.02250382128566	0.032106234795	0.565326795104464	0.583333333333333	0.092747792389152
Com_2087_pos	Skimmin ÒðÓóÜÕ	C15 H16 O8	324.08333	6.886	No match	Invalid mass	Full match	455035.842989	434055.789054	415797.100523	413021.09914	467797.414459	579189.012149	449570.624311	462010.64643	386680.074662	445529.893716	543350.464036	411908.238215	1.02439610914001	0.034773678416	0.748696140689769	0.416666666666667	0.133434344249774
Com_2088_pos	N-(1,3-Dihydroxy-2-propanyl)-11-methyloctadecanamide	C22 H45 N O3	371.33839	13.023	Full match	No results	No results	465771.769799	575320.657021	551079.691668	574225.451767	538365.163606	554774.184885	529676.89714	525010.325999	485313.33489	508172.252712	515449.150921	444474.633549	1.08358784885276	0.115816120637	0.0868887902534488	0.861111111111111	0.320673931621688
Com_2090_pos	fructoselysine 6-phosphate	C12 H25 N2 O10 P	388.12331	5.985	Full match	No results	No results	422028.712921	438659.770914	501011.607576	492309.11766	466349.403234	433885.519974	541753.223075	520737.412769	487318.621167	582667.770672	514885.396892	524058.976592	0.868457320514237	-0.203473144047	0.00397049449322988	0.944444444444444	0.560087643555348
Com_2092_pos	FENOTHIOCARB	C13 H19 N O2 S	253.11489	0.981	Full match	No results	No results	269702.11916	228998.389307	255769.988495	291248.858319	243931.785755	280357.842795	424667.62983	297606.050974	251116.63328	272251.017169	262779.66676	291897.978431	0.872072673994744	-0.197479728184	0.188599212316253	0.75	0.491266648023196
Com_2093_pos	6-Methylquinoline	C10 H9 N	143.07326	6.755	Partial match	Full match	No results	515219.8468	106268.308386	560795.830223	486042.128145	457883.471233	497723.673077	573685.054751	543316.132088	525636.530359	591244.521351	519985.54639	576057.006097	0.787985742178774	-0.343758569107	0.228944789616747	0.916666666666667	1.41745391742403
Com_2098_pos	(2E,4Z)-2,4-Octadienal	C8 H12 O	124.08859	11.889	Full match	No results	No results	429695.859468	383254.688238	424965.945992	397210.083801	407826.097441	513074.162079	428982.678316	366627.088851	450335.753993	429206.669785	446746.85188	436404.845917	0.99910993696526	-0.00128466132593	0.953369199458565	0.638888888888889	0.0692752307242943
Com_20_pos	L-Pyroglutamic acid	C5 H7 N O3	129.04243	1.491	Full match	Full match	No results	151218523.629	162020996.78	150904111.539	174736426.692	141831380.362	166274256.774	138934949.863	158325664.6	161460869.472	162001257.318	161350096.31	155469795.292	1.01007214241793	0.0144583383153	0.823550214930368	0.416666666666667	0.0533078555849805
Com_2105_pos	13-apo-beta-carotenone	C18 H26 O	258.19737	11.89	Full match	No results	No results	478951.708787	444658.31492	455978.906766	452488.770734	515657.304584	532739.467254	533427.676057	457009.908293	538047.135242	542202.981045	525040.832884	510314.159445	0.9273776176896	-0.10877118728	0.0881481151343698	0.833333333333333	0.304239152411122
Com_2108_pos	2,3-Dihydroxypropyl stearate	C21 H42 O4	358.30688	15.692	Full match	No results	No results	119056.522684	262479.812291	597408.476334	166114.742203	124356.908411	179110.350143	167313.591619	217324.340946	268888.267142	232356.388221	230594.652074	307364.271345	1.01733711267882	0.0247978209856	0.606173954963748	0.694444444444444	0.564558631089822
Com_2115_pos	Hypoxanthin	C5 H4 N4 O	136.03829	1.602	Full match	No results	No results	64345.0795626	65951.5592749	62790.533904	65459.2490913	60639.5114203	48888.884814	38357.6901897	42256.8379097	49567.6735294	49327.7270463	43114.2736129	38047.7648698	1.41202301912381	0.497763607947	0.00038541380386141	0.944444444444444	1.36808918277966
Com_2120_pos	3-Indolecarboxylic acid	C9 H7 N O2	161.04729	0.996	Full match	No results	No results	315929.746054	354747.3812	331277.380863	300712.511657	299873.294581	243743.004096	266914.13013	243290.881821	230384.798578	275644.159161	325110.556722	290890.90609	1.13113787489645	0.177774790783	0.121099325045035	0.805555555555556	0.493085684986333
Com_2128_pos	2-Thienylacetonitrile	C6 H5 N S	123.01422	0.862	Full match	No results	No results	396980.903469	503439.724035	376541.28146	432843.389416	500000.672938	526476.600019	489831.139172	414518.134829	478412.971844	359713.77027	536511.764233	519409.160359	0.977803588738091	-0.0323833945473	0.806196665190055	0.527777777777778	0.154308289044671
Com_212_pos	Pimilprost	C23 H40 O5	396.28609	14.277	Full match	No results	No results	17273979.3324	15011253.4606	15307657.6781	16026094.1341	15921893.8285	14022940.0424	15180287.5388	14952271.1383	14219824.1099	13625983.0882	13563612.2234	12814343.342	1.10915005394093	0.149454557053	0.0242237265789019	0.888888888888889	0.412543068075977
Com_2132_pos	4-Ethyl-3-(4-methoxyphenyl)-2,2-dimethyl-2H-chromen-7-yl acetate	C22 H24 O4	352.16865	13.942	Full match	No results	No results	602680.327966	504460.967626	497611.991706	522601.063892	430399.090195	500601.544401	307031.35864	337685.908924	352849.589441	371791.547745	358454.476949	437188.909756	1.41263392845999	0.498387652495	0.000340564953826506	0.972222222222222	1.3697491662734
Com_2138_pos	Embelin	C17 H26 O4	294.18193	12.328	Full match	Invalid mass	No results	299126.009951	276753.308181	343019.452056	384026.231457	357929.242342	420662.430196	402375.256548	423808.048988	439308.500511	423053.749603	465466.788166	468683.792977	0.793655294253132	-0.333415552573	0.0111132075180778	0.972222222222222	0.958901874647047
Com_2139_pos	Sarmentosin	C11 H17 N O7	275.09962	1.093	Full match	No results	No results	600050.33186	482803.064816	544836.67013	289909.20161	483373.431014	443674.595833	439084.709512	505222.316695	472943.66521	468659.938244	454642.136565	445712.631688	1.02095345884592	0.0299171010614	0.981660649211638	0.638888888888889	0.205836969901922
Com_214_pos	9S,13R-12-Oxophytodienoic acid	C18 H28 O3	292.20272	11.583	Full match	Full match	No results	15561410.07	15364131.1627	15193183.5182	15261424.9567	15344687.4197	15893613.0362	14093915.9753	15146124.3799	14969862.4502	15048289.6607	14392134.7018	14566439.8199	1.04989621957364	0.0702467270284	0.00664573410927175	1	0.19369516652048
Com_2152_pos	2,2,4-Trimethyl-1,2-dihydro-6-quinolinyl 2-thiophenecarboxylate	C17 H17 N O2 S	299.09939	1.082	Full match	No results	No results	164000.493798	156416.75599	174088.473174	202642.294541	137812.301989	113884.28441	137718.656924	165063.554685	146128.675348	142002.650102	165583.021754	133493.623422	1.06612929315602	0.0923824092828	0.58222085999652	0.611111111111111	0.233214417620055
Com_2154_pos	Lauramide	C12 H25 N O	199.19314	13.48	Full match	No results	No results	408561.978247	379621.644151	234177.719187	324665.744317	349097.637613	432511.277731	369554.550592	317010.622121	384457.856281	380825.628698	448669.968008	401537.831148	0.924667157885672	-0.112993946644	0.391717919121978	0.611111111111111	0.366566387624463
Com_2156_pos	10-Undecynoic acid	C11 H18 O2	182.1303	10.413	Full match	No results	No results	469226.795954	492046.854596	467776.256684	482801.882598	460076.145879	475996.443266	509520.90649	505894.507205	478906.859072	422536.197683	467356.272638	442062.134731	1.00765937029308	0.0110080318534	0.771499074549823	0.472222222222222	0.0389537653599072
Com_2160_pos	3-[(2,4,6-TRIMETHOXY-PHENYL)-METHYLENE]-INDOLIN-2-ONE	C18 H17 N O4	311.11455	8.905	Full match	Invalid mass	No results	579388.611245	576356.829303	503389.781974	519970.053746	471484.902708	476306.920232	471336.251015	454944.422369	418821.864764	425591.702969	430860.312917	457368.922723	1.17600116232821	0.233889486096	0.00549568667587383	1	0.634829453531824
Com_2161_pos	DL-Lysine	C6 H14 N2 O2	146.10526	0.897	Full match	No results	No results	204214.671754	218543.754574	164155.683388	196461.928903	179904.541405	187823.714399	163775.431109	154244.67741	162176.068354	143935.425962	158018.644007	106625.944189	1.29515653776424	0.373126478304	0.00893315287500297	1	1.04699319679314
Com_2164_pos	1,3,5-Tris(2-methyl-2-propanyl)benzene	C18 H30	246.23382	14.279	Full match	No results	No results	552949.868527	473838.901098	530975.285589	526957.069487	542170.885855	533749.386914	399308.796948	463501.597215	428039.724813	461966.105325	356930.028535	446283.058238	1.23654348710968	0.306312977726	0.00199450581924961	1	0.851597419629803
Com_2168_pos	3-(6-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-1-methyl-1,2,3,4-tetrahydro-1-naphthalenyl)-1-propanol	C20 H34 O2 Si	334.2318	11.583	Full match	Invalid mass	No results	403918.844306	410029.77401	450015.352632	450079.146785	443389.407761	543288.232374	558125.080724	547876.389038	537807.267935	524969.670512	440142.616315	478181.515577	0.874839990828306	-0.192908924283	0.040602048383258	0.805555555555556	0.539437372247487
Com_2176_pos	13-Hydroxy-7-(6,12,13-trihydroxy-7-oxopodocarpa-5,8,11,13-tetraen-14-yl)podocarpa-7,9(11),13-triene-6,12-dione	C34 H38 O7	558.26067	9.387	Full match	No results	No results	18955.4770475	17247.8336469	16376.4653499	15806.1984168	16161.9541938	16966.0275108	396877.28767	515536.261036	530197.320898	506122.983283	486772.682649	544285.192501	0.0340674669341989	-4.87546150907	5.29928661979526e-12	1	13.3588421924374
Com_2178_pos	dihydronaphthalene	C10 H10	130.07794	11.889	Full match	Invalid mass	No results	271738.877767	362959.098042	341454.447096	370979.707338	363112.761291	417414.231773	330596.160584	324268.872512	430208.63939	347549.881079	406985.611815	367447.459743	0.964025616328908	-0.0528566122706	0.610200179707771	0.472222222222222	0.226721126725803
Com_2184_pos	1,5-Diaminonaphthalene	C10 H10 N2	158.08414	5.86	Full match	No results	No results	109935.412348	136930.390981	128970.272718	126231.647074	154331.591929	114829.179793	161035.543115	166618.452476	124435.395332	136362.947522	153507.092093	148528.518559	0.866074039098524	-0.207437731281	0.0552290792866339	0.777777777777778	0.574320250354877
Com_2186_pos	(2R)-1-[(1R)-7,7-Dimethyl-1,3,4,5,6,7-hexahydro-2-benzofuran-1-yl]-2-propanol	C13 H22 O2	210.16159	13.939	Full match	No results	No results	553205.004828	501254.779693	485450.444875	500540.874296	535693.615174	526706.829352	371208.264707	355858.851327	349191.863248	367164.645211	361377.832577	374732.827697	1.42363052965221	0.509574776781	4.64264396624602e-07	1	1.39449392170801
Com_2187_pos	2-(3,4-Dimethoxyphenyl)-5,5'-dihydroxy-7,7'-dimethoxy-2'-(4-methoxyphenyl)-4H,4'H-6,6'-bichromene-4,4'-dione	C35 H28 O11	624.16388	8.5	Full match	Invalid mass	No results	460809.226775	503904.525662	366109.273914	391804.323962	432110.298555	534663.229069	559160.748725	495473.077094	484917.71719	455826.431691	446451.50614	518239.424144	0.908560227570627	-0.138345942412	0.175068924076146	0.694444444444444	0.402671251341973
Com_218_pos	Methyl Arachidonyl Fluorophosphonate	C21 H36 F O3 P	386.24028	9.617	Full match	No results	No results	10879071.9486	11584235.2568	9696715.76115	10341538.6496	9259677.06159	11400284.6009	12014901.5803	12898389.3365	12002599.6113	13516470.3225	10051975.336	12359493.7177	0.867081307526247	-0.2057608114	0.028213954958582	0.888888888888889	0.561777797615301
Com_2190_pos	(14E)-3-Ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl 2-O-butyryl-3,4,6-trideoxy-3-(dimethylamino)hexopyranoside	C35 H57 N O10	651.4015	9.352	Full match	No results	No results	542817.275742	566827.59381	455127.49221	486321.992073	534075.599557	512843.205814	414483.033587	424877.221339	446794.442862	433411.7175	439116.088676	435114.660887	1.19439299309434	0.25627760704	0.00212529321708521	1	0.693144760801978
Com_2192_pos	PEG n11	C22 H46 O12	502.29803	8.8	No results	Full match	No results	543550.736068	552825.289344	520729.173623	543454.252728	527962.756903	532011.097031	502379.625222	544921.629358	531306.164572	548740.126901	471247.840053	520492.684389	1.03252400474409	0.0461753226836	0.231038235928809	0.666666666666667	0.13156401127836
Com_2195_pos	Methyldopa	C10 H13 N O4	211.0839	6.676	Full match	No results	No results	515313.071428	526194.166157	561116.27637	544325.453135	495774.397912	513510.274201	508488.12481	484704.636875	496370.606329	482013.353826	480940.678082	478003.02613	1.07702154577884	0.107047111235	0.00771959238734601	0.944444444444444	0.291084441826978
Com_2196_pos	2-Amino-3-(1H-imidazol-4-yl)propan-1-ol	C6 H11 N3 O	141.09	0.882	Full match	Invalid mass	No results	575002.625429	443376.371582	549648.324577	428322.77247	412144.565201	448641.096891	460045.534674	502528.021187	413960.905723	527730.787898	471090.678633	495480.532566	0.995227626262016	-0.00690156147067	0.883251633324385	0.583333333333333	0.131062338920973
Com_21_pos	muramic acid	C9 H17 N O7	251.09969	1.016	Full match	No results	No results	171552926.35	166584936.288	160103057.545	166960158.061	148914122.595	142611355.709	162107098.011	166121936.886	169703382.402	164880544.141	165993687.693	156133693.608	0.97135482732438	-0.0419296992303	0.367516358464853	0.527777777777778	0.14684196634863
Com_2200_pos	1-Bromo-4-[(3E)-6-methyl-3-hepten-1-yl]benzene	C14 H19 Br	266.06699	8.171	Full match	No results	No results	493529.664699	474632.57008	483468.723243	449542.866389	449053.285697	512886.096592	517593.17119	539619.134984	555020.26855	538067.710068	528818.526588	535823.952974	0.890564285761182	-0.167208338247	0.00167653642322194	1	0.462465720852178
Com_2205_pos	protocatechuic acid	C7 H6 O4	154.02637	1.198	Full match	No results	No results	299865.811106	406603.148608	291617.688615	166196.064377	318924.641322	423015.262762	416583.244301	443229.295433	307423.378377	376340.53362	382406.690738	369005.692235	0.830602131027735	-0.267770521681	0.177292747913004	0.722222222222222	0.877107855288134
Com_2206_pos	N-{1-[(2-Hydroxyethyl)amino]-1-oxo-2-propanyl}tetradecanamide	C19 H38 N2 O3	342.28681	12.996	Full match	Invalid mass	No results	288555.002797	268187.543583	281348.376788	287683.570767	299472.587568	179190.258316	319074.695063	390803.473703	399675.894851	396743.307617	418518.584494	414774.076635	0.685777130875579	-0.544188300445	0.00276948330696701	1	1.54290537349571
Com_2207_pos	2-Methyl-1-hexen-3-yne	C7 H10	94.07804	11.89	Full match	No results	No results	405859.566589	400109.478764	395247.534308	474006.041055	447999.121217	454249.843079	383272.536936	436946.544595	480427.156713	439309.932221	435125.823368	470994.609433	0.974072928134687	-0.0378983050032	0.575581268044831	0.555555555555556	0.129712325176036
Com_220_pos	(2S,3S)-2,3-dihydro-3-hydroxyanthranilic acid zwitterion	C7 H9 N O3	155.0579	1.023	Full match	Invalid mass	No results	15329986.3209	14116370.0197	14064208.7623	14558045.2619	12812776.2086	13660615.8546	14573943.0065	13915565.2898	13962934.4735	12958102.4431	14986169.1162	13264572.8542	1.01052715388864	0.0151080889162	0.765086234720823	0.555555555555556	0.0617541490278827
Com_2210_pos	Cyclo(leucylprolyl)	C11 H18 N2 O2	210.13636	8.568	Partial match	Full match	No results	570549.465338	540386.580679	490800.918271	473543.082056	477514.609394	504733.765963	460912.46549	469057.677462	483571.543256	524652.168901	458245.934955	478098.015352	1.06365914406839	0.0890359046492	0.13130577894266	0.777777777777778	0.246318448233356
Com_2213_pos	Pyridoxamine 5'-phospate	C8 H13 N2 O5 P	248.05648	8.174	Full match	Invalid mass	No results	490567.016551	470070.965552	479789.152647	447306.827209	445058.352197	508802.593718	514522.198816	536874.493758	549852.736361	535057.670341	525399.685274	532637.042743	0.889570773062982	-0.168818705938	0.00160464382176862	1	0.4669355659341
Com_2219_pos	bikaverin	C20 H14 O8	382.06876	1.122	Full match	No results	No results	510411.826936	492482.688379	466699.750096	511070.555478	451550.786455	424884.644104	465929.852075	491747.13349	425282.870049	441205.646618	471840.211301	451229.828639	1.0399910046261	0.0565710498688	0.326999078648805	0.694444444444444	0.161148503817079
Com_2221_pos	cyclohexylformamide	C7 H13 N O	127.09949	0.608	Full match	No results	No results	534630.445669	452010.959314	495557.975026	561145.641817	496824.321225	492521.273748	452594.964266	447700.012067	286775.773173	341844.000507	401966.741333	393934.129167	1.30448651068931	0.383482025748	0.00973538395979811	0.972222222222222	1.09090388482749
Com_2237_pos	Cromakalim	C16 H18 N2 O3	286.1307	7.318	Full match	Partial match	No results	424401.016062	448460.218106	450718.940238	472556.185589	436551.35206	468711.42019	471064.861289	483052.600228	464800.046456	454244.674531	440902.245085	492800.105339	0.962425902837219	-0.0552526229969	0.134557730968271	0.75	0.155221919618307
Com_2244_pos	gagunin H	C37 H58 O11	678.40091	9.509	Full match	No results	No results	490060.102078	497799.212532	448668.092661	500254.114375	397379.055747	485601.48568	451333.219694	477685.424521	544812.23897	444528.267489	468030.739537	448917.367586	0.994517280382487	-0.00793165584893	0.898866937822083	0.583333333333333	0.0365161527169837
Com_2257_pos	Methyl acetyl ricinoleate	C21 H38 O4	354.27596	14.633	Full match	No results	No results	6909.99622209	7131.54121383	6261.94132965	6081.0460705	5547.90088261	5794.14712274	5586.08836741	5976.391442	5660.31325056	5397.36948852	5723.29736716	5252.08164341	1.12296367585258	0.167311262097	0.037600746237783	0.861111111111111	0.454929707821681
Com_2259_pos	(E)-p-coumaric acid	C9 H8 O3	164.04711	6.798	Full match	No results	No results	534889.259546	416962.221326	517999.42967	473292.80681	450329.578289	460804.976351	472146.352881	459152.950525	454256.879269	488920.992776	430798.687401	467338.757967	1.02945366101722	0.0418788911404	0.545986027570213	0.583333333333333	0.115966170793542
Com_2263_pos	2-Hydroxyphenylalanine	C9 H11 N O3	181.07349	8.574	Not the top hit	Full match	No results	292404.829966	330565.951998	339288.61865	319601.042731	372091.238194	429576.640394	453129.603002	429459.433846	412199.91067	431906.587109	429352.044067	403813.922337	0.81392228489465	-0.297037045543	0.00993532152340204	0.888888888888889	0.848242655774911
Com_226_pos	¦Á-Linolenic acid	C18 H30 O2	278.22346	13.647	Full match	Full match	Full match	14734390.7305	13507548.559	14342786.0236	13127580.875	14304488.3944	14103578.8444	2493609.82133	8589142.52277	8473064.18644	8284165.90769	8209187.19953	8541203.50431	1.8865142294029	0.915722981999	0.0169314628350711	1	2.81746291173841
Com_2271_pos	3-hydroxy-L-glutamic acid	C5 H9 N O5	163.04775	1.194	Full match	No results	No results	426621.313747	406043.284955	491161.766062	371224.540675	479867.84878	478497.860076	489786.919243	506733.970023	475774.329133	474746.821168	428018.380154	474172.888841	0.931273899656245	-0.102722549488	0.184594467683203	0.638888888888889	0.296789444588436
Com_2273_pos	3-(3-methylthio)propylmalic acid	C8 H14 O5 S	222.05572	13.537	Full match	Invalid mass	No results	218345.941154	241764.344517	242501.245027	274563.745507	250874.01845	276489.486463	266406.477809	295532.014608	282079.436249	333273.722225	303508.946466	336939.396962	0.827697462684514	-0.272824560065	0.00474784176036908	0.944444444444444	0.752440810928999
Com_2287_pos	{[(2E)-2-Decen-1-yloxy]methyl}benzene	C17 H26 O	246.19752	11.582	Full match	Invalid mass	No results	517361.057786	399165.773652	494295.78489	469873.271488	498812.810634	486610.828504	489199.745774	484301.41195	499558.591312	500356.277228	438962.801777	391701.769997	1.02212451701973	0.0315709586477	0.691616822545827	0.555555555555556	0.0903905798197572
Com_2295_pos	dapdiamide A	C12 H20 N4 O5	300.14282	0.978	Full match	No results	No results	288668.457118	367534.963673	344199.771194	358789.180622	360606.066451	369645.884948	413204.335556	367770.271586	406938.565996	390312.352761	433687.950465	284000.823999	0.910070695441744	-0.135949474849	0.257527585337656	0.805555555555556	0.35579251882534
Com_2296_pos	4-Chloro-4-(2,2,2-trichloroethyl)-2-oxetanone	C5 H4 Cl4 O2	235.89691	0.911	Full match	Invalid mass	No results	422950.956368	445624.365944	416286.081816	404139.548562	426102.50163	402710.152671	411653.909428	405201.694595	394104.370463	402350.803651	437294.564996	457637.721396	1.00381563597139	0.00549432357776	0.873195752474124	0.583333333333333	0.0226843149140426
Com_229_pos	N-ethylmaleimide	C6 H7 N O2	125.04751	1.084	Full match	Invalid mass	No results	13710743.0446	12493087.44	12762841.3835	13144920.9105	11833576.7518	12588544.0017	6838110.25751	12650539.7796	12134833.1933	12375732.093	12057999.4177	10185584.2483	1.1553514449825	0.208331770091	0.152724391046472	0.833333333333333	0.650576469572121
Com_2303_pos	N~6~-{[(2E)-2-Cycloocten-1-yloxy]carbonyl}lysine	C15 H26 N2 O4	298.18964	14.715	Full match	No results	No results	440531.87539	486894.775653	409591.039937	511548.735305	494764.266835	422242.880571	434526.309726	461582.866357	479453.202967	402036.611978	394854.961672	482610.298451	1.04162208974494	0.0588319492648	0.453918889135406	0.694444444444444	0.160893776042705
Com_2304_pos	Phenylethyl alcohol	C8 H10 O	122.07293	8.892	Full match	Invalid mass	No results	503298.491363	498497.381604	466557.667499	468130.838379	480922.21758	497039.99839	435819.93575	448785.401409	421792.888023	399696.09871	425055.487652	397219.849042	1.15269797777099	0.205014557179	0.000212181061139839	1	0.563840876607514
Com_2306_pos	3,5-Di-t-butylcatechol	C14 H22 O2	222.16123	11.909	Full match	Invalid mass	No results	332409.87502	338796.838325	386439.126204	419315.024576	340672.330098	384009.802021	378215.950438	408062.983799	440896.675023	414024.502752	397427.308084	376113.325201	0.91175129277624	-0.133287754721	0.0690888374892254	0.75	0.37672098014363
Com_2308_pos	Isophorone	C9 H14 O	138.10425	10.44	Full match	Full match	No results	366879.081379	311860.732096	266613.473415	312046.630749	292668.654486	277968.120008	294407.737851	272028.858553	305160.505786	256874.208296	304130.805749	274247.382787	1.07100051479667	0.098959173547	0.260562480428705	0.694444444444444	0.269676652464327
Com_230_pos	Benserazide	C10 H15 N3 O5	257.1019	1.005	Full match	Invalid mass	No results	12911889.314	13726168.1889	13799307.4535	14026077.6886	12803441.6672	13618840.0636	14118055.9755	14076065.4278	14310747.3355	13990704.0321	14182519.9524	12837142.3549	0.968514598564707	-0.0461542999378	0.185099772489636	0.833333333333333	0.126243149550163
Com_2310_pos	2-Methyl-2-propanyl 2-nitrooctanoate	C12 H23 N O4	245.16192	10.794	Full match	Invalid mass	No results	370580.196478	352475.572854	361641.926553	362314.361126	377428.901275	417152.087811	478484.90401	519917.642277	497911.220717	495052.170483	476317.480699	473892.567213	0.762038124197205	-0.39206491841	9.61927051635324e-06	1	1.0784077927396
Com_2312_pos	(1R,2R,6S,7S,8R,10S,11S,12R,16S,17R,18R)-6,7-Dihydroxy-8-(hydroxymethyl)-16-isopropenyl-4,18-dimethyl-14-nonyl-5-oxo-9,13,15,19-tetraoxahexacyclo[12.4.1.0~1,11~.0~2,6~.0~8,10~.0~12,16~]nonadec-3-en-17-yl benzoate	C37 H48 O10	652.32575	9.103	Full match	No results	No results	388606.610772	452460.017511	334916.372693	363474.849412	353076.908405	422264.164589	434528.346331	339110.18756	467360.46488	376963.479991	467541.711291	494963.739481	0.897046189525798	-0.156745822469	0.195709524952458	0.75	0.41715765739427
Com_2314_pos	N-(24-Chloro-11-oxo-3,6,9,15,18-pentaoxa-12-azatetracosyl)-3,3,3-triphenylpropanamide	C39 H53 Cl N2 O7	696.35129	9.269	Full match	No results	No results	323909.798464	395967.07722	311480.278224	398245.44041	393205.655485	492148.174171	359278.270734	448165.493049	354313.042736	457893.726944	427405.255599	432974.304728	0.933438844057036	-0.0993725901283	0.382058788943297	0.666666666666667	0.343939932194021
Com_2318_pos	Docosatrienoic acid	C22 H38 O2	334.28578	14.505	Full match	No results	No results	442749.091256	390448.972324	419221.032558	239763.335542	222258.305786	231933.036403	434712.152424	360039.902716	240696.285966	266565.858776	218273.196781	255535.697033	1.09604035490835	0.1323009176	0.658111789263134	0.527777777777778	0.499694339029273
Com_2324_pos	butanone	C4 H8 O	72.05741	1.839	Full match	No results	No results	513053.38439	409873.483135	427108.29112	475276.891611	363987.96457	455326.890625	300244.147846	447029.346395	431326.427006	468632.053162	450238.32499	460393.777586	1.03392003087524	0.0481246039108	0.661932303080965	0.472222222222222	0.153559770121851
Com_2327_pos	2'-O-Methyladenosine	C11 H15 N5 O4	281.1115	3.846	Partial match	Full match	No results	124714.515592	234340.60732	311768.897752	310214.048162	270869.687568	191852.525553	377279.724114	228058.418141	189839.688679	233657.21637	265979.279258	309861.737721	0.899720706304733	-0.152450869182	0.485821754952941	0.5	0.539310734194983
Com_2329_pos	(2R,3S,4S,5S,6R)-6-({(3E,5E,8S,9Z,11S,12R,18S)-12-{[(2R,3S,4R,5S)-3,4-Dihydroxy-5-(isobutyryloxy)-6,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-11-ethyl-8-hydroxy-18-[(1R)-1-hydroxyethyl]-9,13,15-trimethyl-2-oxooxacyclooctadeca-3,5,9,13,15-pentaen-3-yl}methoxy)-4-hydroxy-5-methoxy-2-methyltetrahydro-2H-pyran-3-yl 3,5-dichloro-2-ethyl-4,6-dihydroxybenzoate	C52 H74 Cl2 O18	1056.42495	7.828	Full match	No results	No results	349961.55926	497432.473641	355180.060465	362633.450875	351921.494482	487026.456866	6380.6249768	343638.380708	317654.001796	329154.860718	317262.390778	340051.954749	1.4534152357879	0.539446934925	0.258143605232226	1	3.33515839199228
Com_232_pos	Indole-3-lactic acid	C11 H11 N O3	205.07344	8.742	Not the top hit	Full match	No results	13307767.9924	13697462.0732	13279878.5449	13517531.0131	13087496.7113	13918238.4569	13029658.2902	12891367.5458	13556745.9814	12898084.7713	12974755.7285	12235614.8885	1.04152989134988	0.0587042445475	0.0331573229118066	0.888888888888889	0.162258430249838
Com_2330_pos	(8E,10Z)-8,10-Tetradecadienal	C14 H24 O	208.18236	15.007	Full match	No results	No results	430230.061701	380551.148332	289923.966915	161636.039031	159214.900806	149061.000003	145664.361038	420058.75245	202100.012814	168792.138528	230210.239864	183783.798141	1.16289523068677	0.217721125206	0.636458384693858	0.527777777777778	0.750389260729464
Com_2335_pos	N-trans-sinapoyltyramine	C19 H21 N O5	343.14064	9.938	Full match	Invalid mass	No results	500726.824297	460118.170218	447804.804238	460301.332873	460983.026918	484218.167937	400700.600033	440146.318505	416919.568186	433697.726603	405087.321373	414081.405178	1.12089357300385	0.164649303131	0.000522585132569539	1	0.450732869559177
Com_2338_pos	N-Acetyldopamine	C10 H13 N O3	195.08922	6.379	Partial match	Full match	No results	413091.854527	425384.668887	422920.575884	288266.410412	377261.929388	338318.885814	383370.030191	389009.474191	400245.525557	360303.430714	399901.916296	303177.745867	1.01307517705221	0.0187412358727	0.919947318888684	0.583333333333333	0.158219826059281
Com_2340_pos	Triethyl phosphate	C6 H15 O4 P	182.07044	9.628	Full match	Full match	No results	444270.41859	391849.500972	398846.928496	436490.014991	389097.552108	419008.618218	427447.977323	417775.190222	418317.972753	370894.324995	420167.177541	395160.862401	1.01216424690641	0.0174434194496	0.716247945298582	0.444444444444444	0.0484404049236893
Com_2349_pos	1-Bromo-2-(trifluoromethoxy)tridecane	C14 H26 Br F3 O	346.11295	0.989	Full match	No results	No results	269164.801387	173494.758015	220326.979976	241240.890996	434095.663114	239332.668295	199526.336634	201665.283499	211024.248235	237350.452603	489332.263131	212573.763937	1.01687649398141	0.0241444654877	0.858295903720735	0.666666666666667	0.185757040703422
Com_234_pos	Perindopril	C19 H32 N2 O5	368.22954	10.315	Full match	No results	No results	11757323.914	12831917.8862	10401715.996	10961090.1722	10236287.6286	11967917.3845	12035949.3917	13619275.221	13291623.9834	13406670.3881	10785044.7535	13923360.0661	0.88443487545193	-0.177172179582	0.0460962123637789	0.861111111111111	0.48481379896553
Com_2350_pos	N,3,4,5-Tetramethoxy-N-methylbenzamide	C12 H17 N O5	255.10977	1.092	Full match	Invalid mass	No results	325841.375931	299232.002065	310265.87168	232260.363184	294478.859443	141550.897322	293387.253763	273352.857807	300209.896456	270531.186666	267571.039951	305859.831932	0.937295025825164	-0.093424868453	0.479030012966707	0.555555555555555	0.52204174219991
Com_2351_pos	4-Methoxycinnamaldehyde	C10 H10 O2	162.06767	13.37	Partial match	Full match	No results	378811.989746	367107.533306	391414.377381	402912.693425	329790.450193	459093.656384	377088.543889	411722.474246	368841.315593	416620.280891	379693.912729	435451.726222	0.974768940914833	-0.036867811719	0.597444994469139	0.611111111111111	0.129057895755012
Com_2352_pos	Methyl 6-hydroxy-N-{[(2-methyl-2-propanyl)oxy]carbonyl}-4-oxonorleucinate	C12 H21 N O6	275.13595	9.514	Full match	No results	No results	91988.3529072	91367.7008481	83468.9500481	91089.3330461	92456.5995681	88513.1157807	445211.673343	488626.596465	362738.988424	459033.3468	439676.483236	479998.139365	0.201430504169115	-2.3116459166	2.15094235998073e-08	1	6.32349281133897
Com_2356_pos	flufenisal	C15 H11 F O4	274.06547	1.192	Full match	No results	No results	216394.743357	297121.51679	230720.807679	238195.960547	221617.006882	234344.349768	421897.105535	417647.55854	464552.893447	487761.474148	447016.48901	442302.312461	0.536478545825482	-0.898407617196	3.70849759627225e-06	1	2.48051686734646
Com_2360_pos	PEG n10	C20 H42 O11	458.27154	8.56	No results	Full match	No results	468774.309522	499890.402082	497740.535129	490809.661734	439780.989467	450556.750874	493402.935373	498925.129102	500727.608549	474017.198279	458357.6886	403200.992463	1.00668913433642	0.00961824780339	0.843622109812773	0.555555555555556	0.0575741843497764
Com_2361_pos	3,3'-[(2-Amino-5-isopropyl-1,3-phenylene)di-2,1-ethynediyl]dibenzoic acid	C27 H21 N O4	423.14842	1.08	Full match	No results	No results	348751.749819	508805.222099	384937.327197	355486.372623	301129.331812	363455.274358	286768.0477	301500.071719	392072.978964	350868.138656	341795.010788	326567.157627	1.13152512170191	0.178268615142	0.205009717487409	0.722222222222222	0.459527801970414
Com_2365_pos	TETRAHYDROOXAZINE	C5 H11 N O4	149.06843	0.975	Full match	No results	No results	395523.426643	408525.611753	467688.137825	502775.228437	444041.675245	401289.104851	212846.117947	215698.468099	151103.684816	172496.504703	191375.46828	225263.163121	2.24151298618685	1.16447285765	2.91950265106654e-06	1	3.2177969112806
Com_2375_pos	N~2~,N~6~-Bis{[(2-methyl-2-propanyl)oxy]carbonyl}lysine	C16 H30 N2 O6	346.20907	6.038	Full match	No results	No results	346119.82756	334575.880042	328561.593646	366864.390504	313571.05624	357622.294987	330686.806541	348523.04886	272774.777323	326757.986078	354210.526746	346138.789173	1.03447192475554	0.0488944914371	0.451997468027448	0.583333333333333	0.147511412701642
Com_2376_pos	N-{3,5,7-Trihydroxy-6-[(2-hydroxybenzoyl)amino]heptanoyl}threonylseryl-N-(6,7-dihydroxy-1,1-dimethyl-1,2,3,4-tetrahydro-3-quinoliniumyl)serinamide	C35 H51 N6 O14	779.34392	6.581	Full match	No results	No results	448403.22326	328642.136963	458506.318032	357235.417236	343815.374396	343537.710659	364221.650848	277333.462449	307892.783776	313298.915891	246692.855248	403820.570224	1.1917564243168	0.253089402462	0.0870206381806116	0.777777777777778	0.714630288224431
Com_2378_pos	MHPG	C9 H12 O4	184.07316	8.806	Full match	No results	No results	455746.774047	502450.306535	402343.684979	417930.112551	390721.644902	410396.685228	364851.33099	409747.96548	426133.789181	443520.080875	351933.103166	429515.4508	1.06344040013246	0.0887391806021	0.285754118503438	0.388888888888889	0.250325601205976
Com_237_pos	4-[(4aS,7aS)-7-(Hydroxymethyl)-4-(methoxycarbonyl)-1-oxo-1,4a,5,7a-tetrahydro-2H-cyclopenta[c]pyridin-2-yl]butanoic acid	C15 H19 N O6	309.1201	4.499	Full match	Invalid mass	No results	12672717.9461	10972416.993	12370683.4541	11851569.5628	10801744.8218	11309800.5463	11336692.8224	11756888.9968	8634042.90713	11199615.0693	12005468.1792	11091319.6606	1.05990100619896	0.083929524661	0.298550651591595	0.611111111111111	0.246936511534766
Com_2383_pos	Lycocernuine	C16 H26 N2 O2	278.19831	13.21	Full match	Invalid mass	No results	299534.88546	305540.232889	329900.768667	357507.506738	343119.366983	308280.241386	358583.750512	383868.853771	412383.070181	408605.779982	373776.020492	415873.268783	0.826097764104537	-0.275615568155	0.000564935150980042	1	0.757909345507813
Com_2384_pos	2-(3-Methylcyclohexyl)-5-(trifluoromethyl)pyridine	C13 H16 F3 N	243.12336	6.08	Full match	No results	No results	379775.366101	362356.603338	426694.000547	423991.059584	392362.46023	394364.368349	419341.276856	429769.420225	427943.862874	478771.739154	434977.56913	437437.112844	0.905375068449195	-0.143412515626	0.0118591698269503	0.944444444444444	0.396256625099643
Com_238_pos	N'-{(E)-[4-(Dimethylamino)phenyl]methylene}-4-methylbenzenesulfonohydrazide	C16 H19 N3 O2 S	317.12104	0.981	Full match	No results	No results	12275781.5121	11273795.6598	12115645.248	12603564.4903	12393194.2946	11628906.7773	11455408.4027	11891031.6388	10877662.1091	11704795.5374	11194020.9758	11446293.9784	1.0542761860096	0.0762528555815	0.0365171198967572	0.833333333333333	0.207799801805466
Com_2391_pos	4,4,4-Trifluoro-3-phenylbutanoic acid	C10 H9 F3 O2	218.05491	8.443	Full match	Invalid mass	No results	348089.090428	386369.832968	417042.119091	441390.6288	433143.720913	465293.89388	398245.472918	414088.153131	434350.845872	429375.97453	452804.669922	428651.104116	0.974120619889423	-0.0378276706885	0.539780566958932	0.527777777777778	0.173455276655724
Com_2397_pos	Mosapride	C21 H25 Cl F N3 O3	421.15716	1.093	Full match	No results	No results	460437.128272	293535.087687	414918.840479	364536.696228	290139.340091	442854.258887	451977.178185	337391.752668	450026.100689	391908.203008	461141.596075	454395.011692	0.889895514427838	-0.168292140455	0.22589750830352	0.722222222222222	0.504018895684828
Com_2398_pos	Palmitoleic acid	C16 H30 O2	254.22367	13.693	Full match	No results	No results	333689.639876	313417.097508	342402.585605	245999.073481	295052.398512	354317.606852	429035.928012	457550.001954	480987.972986	473421.858579	458315.44102	403915.971927	0.697269700315873	-0.52021130386	0.00045083229940199	1	1.44999336336268
Com_2404_pos	(-)-pinellic acid	C18 H34 O5	330.23926	11.613	Full match	No results	No results	359419.992761	382970.408966	384967.405594	401075.755183	431916.204317	444285.405159	465681.538577	484454.498213	477849.108728	459708.071383	440200.217182	463122.212945	0.861562770004734	-0.214972185639	0.00399871708851361	0.972222222222222	0.60164061375545
Com_2405_pos	Benorilate	C17 H15 N O5	313.09384	5.979	Full match	No results	No results	431691.240984	426079.11445	403147.050872	406458.976304	396059.3949	427073.908925	400370.815499	423471.237218	395979.621498	366257.278242	340332.778446	305351.849867	1.11593795503004	0.158256817079	0.0676004898114569	0.888888888888889	0.455952977176081
Com_2409_pos	N~2~-[2-Hydroxy-3-(triphenylsilyl)benzyl]-N,N-dimethylvalinamide	C32 H36 N2 O2 Si	508.25408	9.29	Full match	Invalid mass	No results	191310.886616	153343.375245	142316.103009	134501.619125	131332.352095	79753.9652845	154537.359284	135174.886246	140985.125761	95732.4711047	146513.786887	164617.254325	0.99402720168634	-0.00864276301829	0.868204134030505	0.583333333333333	0.333207724578931
Com_240_pos	(3S)-3-Methyl-5-[(1S,2S,8aR)-2,5,5,8a-tetramethyldecahydro-1-naphthalenyl]-1-penten-3-ol	C20 H36 O	292.27542	15.654	Full match	Invalid mass	No results	10091161.1868	14530806.9659	7464830.32401	6987183.2982	5579095.57399	6642641.26417	8823507.90091	7595917.94898	7026513.51043	7279662.6494	7565898.90208	5168089.06832	1.18030838847156	0.239163853139	0.455377777294886	0.5	0.573047066571047
Com_2419_pos	Ethosuximide	C7 H11 N O2	141.07877	1.089	Full match	No results	No results	316951.866661	353969.17628	371021.85909	368057.370585	454313.417323	365167.062607	224108.055394	398515.30328	404912.577766	452084.560721	333784.831835	382485.216673	1.01529684935492	0.0219015998036	0.778269922097002	0.583333333333333	0.153776062808621
Com_2422_pos	IN00458	C9 H6 O3	162.03137	0.534	Full match	No results	No results	334704.603699	309071.898082	232287.372172	241171.374909	292416.933457	237109.738125	237729.267304	307893.274704	306003.223854	303999.585716	281440.803787	238304.108775	0.982924166491229	-0.0248479792852	0.798932049745244	0.527777777777778	0.173395782366903
Com_2427_pos	Deferiprone	C7 H9 N O2	139.06309	7.992	Full match	No results	No results	363177.508688	355518.200825	358413.562207	361966.683469	350495.910562	388662.859825	399447.579295	369834.60474	393411.377048	392816.369905	379552.56917	423335.988486	0.923607582036915	-0.114648078421	0.00858455554128942	0.944444444444444	0.313415037936573
Com_243_pos	4-Nitrophenyl butyrate	C10 H11 N O4	209.0684	1.408	Full match	Invalid mass	No results	11572052.9323	10736086.6554	9774177.26627	10466384.9028	12123546.8494	10984427.6661	10987693.9753	10765972.2028	10771539.0524	8226078.92207	10025182.608	11221094.4438	1.05902030655429	0.0827302530548	0.314432431094692	0.583333333333333	0.238499261880152
Com_2442_pos	Diethyl 2-butyrylsuccinate	C12 H20 O5	244.13035	9.549	Full match	Invalid mass	No results	360088.414161	383061.98782	374245.678769	395464.067193	373440.624685	379081.658416	468694.632461	456235.601331	400773.719764	415371.973384	379770.784627	383043.864784	0.904744980647443	-0.144416896064	0.0430231506808817	0.888888888888889	0.384392326254789
Com_2448_pos	Narceine	C23 H27 N O8	445.17237	8.699	Full match	Invalid mass	No results	416269.60404	419006.078512	306596.606117	389240.291146	318125.464181	284499.485841	352475.270148	340967.761271	389483.052865	407503.653539	388556.063848	287303.174472	0.984973636174821	-0.0218429850075	0.81867434208761	0.5	0.174705252916031
Com_2454_pos	Tropicamide	C17 H20 N2 O2	284.15141	5.822	Full match	Full match	No results	381013.514978	232278.615426	360456.636792	358592.001114	270423.694856	374964.087932	336645.952388	378530.070772	340477.04762	403385.698266	344672.299957	243647.819017	0.965990165510581	-0.0499195934467	0.727975171993388	0.5	0.157339347360654
Com_2459_pos	N-benzyl-N-isopropyl-3,5-dimethyl-4-isoxazolesulfonamide	C15 H20 N2 O3 S	308.12235	11.48	No match	Invalid mass	No results	208948.557387	242604.920557	246586.590091	238927.760643	260153.966056	316928.519295	270931.548378	351478.205792	346264.428662	310835.895099	327786.129206	361359.751445	0.769128962035411	-0.378702575647	0.00409044995435593	0.944444444444444	1.05803367341723
Com_245_pos	Phenyl sulfoxide	C12 H10 O S	202.0449	0.984	Full match	Invalid mass	No results	13221837.2157	13942853.1398	13490616.4098	12681387.4678	12790574.6832	12909988.0212	13641231.8157	12711550.1151	12456423.5381	12618647.7347	12695229.4467	12659078.4288	1.02937004932795	0.0417617114431	0.176175491312132	0.805555555555556	0.11659521356628
Com_2462_pos	Benzyl formate	C8 H8 O2	136.05225	8.447	Full match	No results	No results	271255.845566	374417.631542	465977.126579	352036.71394	378980.117533	348201.534061	268906.604267	324806.990165	273252.807185	365714.202651	262622.949943	315884.260673	1.20963102292145	0.274567045367	0.0669936808841563	0.833333333333333	0.73656639909023
Com_2468_pos	13-Tetradecynoic acid	C14 H24 O2	224.17696	13.945	Full match	No results	No results	427668.699053	422182.139058	462399.448633	462831.472068	365473.157586	429584.277908	256643.367123	320033.630203	206742.559062	312619.467524	267165.540937	267573.533617	1.57602018123963	0.656286008898	0.00026767516130485	1	1.82732432896949
Com_2469_pos	(3R)-3-Hydroxy-12-{(2S,5S)-5-[(1S)-1-hydroxyethyl]-2-pyrrolidinyl}dodecanoic acid	C18 H35 N O4	329.25525	13.084	Full match	No results	No results	196779.484236	185832.240153	202676.215409	251225.313797	276677.837449	312616.598461	238698.51947	201047.13544	315733.940035	307628.207061	310481.036148	307630.185484	0.848079678767664	-0.237728279671	0.172167382557504	0.722222222222222	0.712439489038921
Com_2471_pos	(3beta,5alpha,25S)-Spirosolan-3-yl beta-D-galactopyranoside	C33 H55 N O7	577.39615	10.481	Full match	No results	No results	456802.94296	471504.622755	428906.227102	438386.152299	430121.917039	383599.275314	414260.780517	312441.816954	401563.398459	406114.859958	413199.662467	409790.986832	1.10687735544764	0.146495377052	0.0852714831951964	0.861111111111111	0.41428755070632
Com_2478_pos	Propofol	C12 H18 O	178.13532	13.704	Full match	No results	No results	268667.094102	222830.960626	229385.125194	236142.576496	251754.856431	287240.810962	237099.570675	247806.082526	237350.778915	216364.477661	212900.774298	198783.946732	1.10791319363522	0.14784484888	0.0836625531537456	0.75	0.401899906563859
Com_2481_pos	Methyl 3,5-di-tert-butyl-4-hydroxybenzoate	C16 H24 O3	264.17155	12.468	Partial match	Full match	No results	143768.383538	201330.160548	204317.796991	213925.875916	224158.339287	220007.369745	258350.054593	273833.182299	290872.766609	296486.873601	322037.318033	327968.08328	0.682382018481336	-0.551348464335	0.00105675869193309	1	1.5448701165805
Com_2486_pos	Ethopabate	C12 H15 N O4	237.09934	9.237	Full match	Invalid mass	No results	276261.493219	313362.430462	254573.752619	268294.913182	304376.389712	339632.211862	309581.975334	329268.739509	299033.788074	303121.537671	449270.904543	254702.513198	0.903094983103355	-0.147050363609	0.332503535422122	0.611111111111111	0.36590375754986
Com_2496_pos	Valienamine	C7 H13 N O4	175.08413	0.983	Full match	No results	No results	332984.5106	324952.160919	288511.720348	414342.83045	406589.368482	376223.950224	336363.114512	392058.859018	362524.877729	356067.658852	443894.438985	324353.266366	0.967652734769344	-0.0474386999835	0.641383282488577	0.555555555555556	0.179171495103278
Com_24_pos	Oleamide	C18 H35 N O	281.27083	15.006	Full match	Full match	No results	114582674.382	74376119.275	53394081.2537	25700092.793	25885085.9895	22582263.8164	22879141.237	80065845.1324	39092957.492	32107812.5137	48083678.3567	37163681.8699	1.22023406656399	0.287157913593	0.798997075888158	0.5	0.883919961835752
Com_2503_pos	Ethyl 4-[8-(difluoromethyl)-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene]-1-piperidinecarboxylate	C23 H24 F2 N2 O2	398.17874	0.895	Full match	No results	No results	308793.518844	377733.21777	284648.506786	293317.333757	397012.696653	391772.036217	281762.523726	351239.36407	292034.384236	393950.532536	346161.664571	387462.671435	1.00032454732406	0.00046814685116	0.987577465873576	0.444444444444444	0.103244684989837
Com_250_pos	5-Hydroxyindole-3-acetic acid	C10 H9 N O3	191.05785	3.764	Full match	Full match	Partial match	11379397.1309	12042005.6978	12502559.5754	11708093.9126	11580237.6796	11282784.0706	13508937.7622	12985545.8975	10716426.0899	11532628.1912	9929232.91245	9944529.35808	1.02736595362666	0.0389501694264	0.57092258217613	0.611111111111111	0.137646529286445
Com_2510_pos	PC(20:2(11Z,14Z)/18:3(9Z,12Z,15Z))	C46 H82 N O8 P	807.58057	9.858	Full match	No results	No results	271233.444298	302846.208885	449600.225968	342713.608094	293538.367934	265899.76446	261507.563498	274558.082301	331893.564402	258295.455356	297353.789261	309284.132291	1.11133929128976	0.152299337998	0.332911088588819	0.638888888888889	0.367312713389951
Com_2524_pos	3-(2-(1H-Benzo[d]imidazol-2-yl)ethyl)-4-(p-tolyl)-1H-1,2,4-triazole-5(4H)-thione	C18 H17 N5 S	335.1202	1.339	Full match	No results	No results	341962.653253	330258.452033	318142.988202	351188.268519	399127.61319	320651.763028	376258.430278	368632.821006	448869.816262	380333.916114	389813.207738	389425.574244	0.875919841171641	-0.191129245649	0.0141563551285642	0.861111111111111	0.527367051083735
Com_2527_pos	DL-2,6-Diaminopimelic acid	C7 H14 N2 O4	190.0949	0.976	Full match	No results	No results	398930.185186	346486.360719	408688.035232	451974.635647	409039.238644	324412.279698	181063.368973	205522.367631	90567.5851048	131411.852169	174323.746827	150494.964039	2.50650431549733	1.32567671804	0.000203351405998033	1	3.74157162630497
Com_2532_pos	Pagoclone	C23 H22 Cl N3 O2	407.14143	1.33	Full match	No results	No results	231233.907969	274326.77897	258190.874477	235914.425331	115400.269334	289285.33349	287060.954202	273812.00564	255562.609871	336586.511195	274895.318252	281250.395454	0.821658115719504	-0.283389868081	0.156035961608617	0.777777777777778	0.924583069878206
Com_2534_pos	(3Z)-4-[(1S)-1-Hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl]-3-buten-2-yl 6-O-D-glucopyranosyl-D-allopyranoside	C25 H40 O13	548.24518	7.548	Full match	No results	No results	365369.441339	353367.224444	360164.156363	371005.65287	363137.590299	368750.946342	406421.236038	383348.744401	407301.585423	381584.00724	360759.345994	366161.779333	0.94631204988481	-0.0796120988631	0.0471381054939432	0.833333333333333	0.214542855477662
Com_2538_pos	4-[(E)-2-{[2-(4-Hydroxyphenyl)ethyl]amino}vinyl]-2,3-dihydro-2,6-pyridinedicarboxylic acid	C17 H18 N2 O5	330.12035	8.221	Full match	Invalid mass	No results	248143.871242	246306.962446	262605.551851	292271.746664	294174.110644	297447.209435	224875.100532	314245.599053	324922.125365	344064.610037	347137.6978	386256.100255	0.845196193726292	-0.242641824662	0.100764697442239	0.833333333333333	0.633168447446821
Com_2539_pos	Desaminotyrosine	C9 H10 O3	166.06266	8.808	Full match	No results	No results	453908.880633	406548.92023	342398.416174	374373.108811	327747.592681	360082.279395	304249.344505	339386.97558	316704.620055	364954.156089	298661.477124	324887.306428	1.16225790142745	0.216930233825	0.0325203523926956	0.888888888888889	0.585977954248799
Com_2543_pos	(3beta,5alpha,25S)-Spirosolan-3-yl 4-O-beta-D-glucopyranosyl-beta-D-galactopyranoside	C39 H65 N O12	739.45357	9.641	Full match	No results	No results	442302.103675	450976.01478	380686.881166	374563.286624	358802.273306	408565.228663	303816.205743	327614.031544	314021.222694	343106.32033	290649.452131	366979.9733	1.24134809903496	0.311907732979	0.00188666949466729	0.972222222222222	0.852771069147267
Com_2544_pos	(2-Methylbiphenyl-3-yl)methyl-3-[(1Z)-2-chlor-3,3,3-trifluorprop-1-en-1-yl]-2,2-dimethylcyclopropancarboxylat	C23 H22 Cl F3 O2	422.12813	6.591	Full match	No results	No results	218721.102474	229574.61784	247474.802895	208312.166993	186707.131124	207625.270159	202841.773458	172089.251581	221337.74376	225857.326103	171906.795164	219631.936655	1.06983004112674	0.0973816206457	0.306101954858428	0.638888888888889	0.282043979749477
Com_2546_pos	Torvoside H	C45 H74 O18	902.485	12.223	Full match	No results	No results	305865.276921	316234.048239	304314.240956	354327.503053	335158.013702	357769.493719	416689.950978	411887.07835	374847.356696	374112.933312	376127.744754	391353.901751	0.841642905810008	-0.248719841753	0.000911326365507831	1	0.688440000111167
Com_2550_pos	(2S,5R,5aS,7bR,9aR,13bR,15S,15aR,15bR)-13b-(Dihydroxymethyl)-2,15-dihydroxy-5,5a,7b,9a,12,12,15a-heptamethylicosahydrochryseno[2,1-c]oxepin-3(2H)-one	C30 H50 O6	506.35951	11.889	Full match	Invalid mass	No results	268801.610305	264844.596241	327055.44663	334859.957032	365285.554746	420025.283009	399296.982661	347867.699757	374498.64041	390015.364419	389554.512989	356320.559408	0.877441983164719	-0.188624357923	0.110064996624731	0.777777777777778	0.592827954255113
Com_2551_pos	(+)-cucurbic acid	C12 H20 O3	212.14067	11.581	Full match	Invalid mass	No results	428834.405991	390672.887664	405373.387919	407419.223103	417405.159353	389323.67584	407438.86589	400270.121633	379423.787491	394054.202207	412108.720981	350232.277287	1.04075085314954	0.0576247411196	0.193876141709002	0.666666666666667	0.163585469719948
Com_2553_pos	1-Isobutyl-3-methyl-6-(1-naphthylmethyl)thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione	C22 H22 N2 O2 S	378.1413	7.15	Full match	No results	No results	354310.128749	386474.373402	312487.412264	350774.205059	391466.52058	360357.415402	402211.334391	395726.562307	398387.543335	392093.960196	376347.680383	420902.252544	0.903675134476412	-0.146123868833	0.024932977074226	0.944444444444444	0.409034858355682
Com_2556_pos	(2S,3S,4R)-1,2,3,4-Octadecanetetrol	C18 H38 O4	318.27575	14.565	Full match	Invalid mass	No results	216912.478965	227942.389343	258587.261697	264746.510131	210189.943829	230969.840312	264496.767342	273859.061862	295753.604668	270812.30999	259936.334927	282309.941258	0.855619103287827	-0.224959401175	0.00670306457830203	0.944444444444444	0.627351029881117
Com_2560_pos	saccharopine	C11 H20 N2 O6	276.13103	0.989	Full match	No results	No results	367968.247345	447376.841145	401371.317559	288302.062915	384414.770213	384514.40529	332343.608023	402518.832497	324858.944851	399999.537871	384574.750859	286466.128048	1.06719936605471	0.0938297146355	0.450557974464097	0.583333333333333	0.260506198305722
Com_2562_pos	MYRISTOYLLEVOCARNITINE	C21 H41 N O4	371.30209	14.746	Full match	No results	No results	35502.2289617	19075.3791419	26702.8845152	27806.9441238	21819.8471153	23157.8302723	12088.3980296	10675.296243	17705.8617086	13329.6243534	8379.65009423	10348.3149132	2.12424070192817	1.08694725004	0.000260098812305111	1	3.0099608666955
Com_2564_pos	2-(1,5-Diphenyl-3-pentanyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane	C23 H31 B O2	350.24194	14.558	Full match	No results	No results	150244.985384	148997.294965	157270.605293	171752.324535	174044.123709	177330.517549	214330.160213	185565.617909	208799.676489	182960.206591	200858.958356	204953.693505	0.8180925046185	-0.289664111856	0.000690642716103183	1	0.799735388924778
Com_2573_pos	(4E)-4-[(2,4-Dimethylphenyl)hydrazono]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)-2,4-dihydro-3H-pyrazol-3-one	C21 H19 N5 O S	389.13067	1.107	Full match	No results	No results	321112.634114	236850.123076	258295.266572	285485.39662	206898.992819	298671.736533	249432.872251	204157.210136	311375.809884	254055.026148	245451.448013	264423.531818	1.05129077236309	0.0721617538173	0.598584675718384	0.611111111111111	0.186568248885585
Com_2574_pos	AMPA	C7 H10 N2 O4	186.06368	1.09	Full match	No results	No results	191869.102558	348522.156895	382682.194285	300562.044723	290042.021986	282001.27287	355137.116692	371047.562517	380581.444457	347118.702448	355682.552745	282869.668963	0.8581757789015	-0.220654911759	0.152940238349892	0.722222222222222	0.676284884732712
Com_2577_pos	[(2R,3R,4E,6E,9R,11S,12S,13S,14E)-2-Ethyl-9,11,13-trimethyl-8,16-dioxo-12-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}oxacyclohexadeca-4,6,14-trien-3-yl]methyl 6-deoxy-2,3-di-O-methyl-beta-D-allopyranoside	C37 H61 N O11	695.4274	9.507	Full match	No results	No results	444770.217146	428945.407304	359423.29903	395341.021884	326809.784296	391284.533986	318668.997597	330552.378604	342825.792885	318035.68129	288713.92292	294873.355958	1.23916738580569	0.309371078811	0.0042825028861265	0.944444444444444	0.83588782801663
Com_2580_pos	13S-hydroxyoctadecadienoic acid	C18 H32 O3	296.23392	13.243	Full match	No results	No results	351198.653114	325022.024839	327884.648992	342130.595736	326572.7678	326235.899834	290391.553618	312146.869155	348798.558878	311866.425409	311924.192714	304695.727548	1.0634215254488	0.0887135744147	0.0563781583203463	0.861111111111111	0.248003494548766
Com_2589_pos	N~2~-(3-Chloro-4-methoxyphenyl)-N-(2,6-difluorophenyl)-N~2~-(methylsulfonyl)glycinamide	C16 H15 Cl F2 N2 O4 S	404.0421	1.14	Full match	No results	No results	389942.909053	353568.701862	415693.382031	379505.363933	357151.144711	367850.422955	367409.432788	381289.203371	432283.453994	319074.647771	318694.518234	339640.880817	1.04879548334419	0.0687333776946	0.367242508121936	0.666666666666667	0.209763560188593
Com_258_pos	p-Bromophenylboric acid	C6 H6 B Br O2	199.96518	0.872	Full match	No results	No results	11821365.5186	9811218.16081	9927799.31829	10482940.5061	9545456.90853	8697295.81717	9379992.19534	11396266.8758	8951637.30519	10191240.8986	10797185.4636	8069322.43008	1.02552376616071	0.0363609261668	0.689301179604702	0.555555555555556	0.157455441640437
Com_2598_pos	N-[(1S)-4-Carbamimidamido-1-carboxybutyl]asparaginylaspartic acid	C14 H24 N6 O8	404.16441	8.482	Full match	Invalid mass	No results	328687.688355	284963.797623	300844.709446	300835.871172	298699.842608	315284.473154	324745.758235	321601.957678	324847.702331	239006.725234	320946.504079	301712.041918	0.998066243038899	-0.002792522479	0.960077255260012	0.666666666666667	0.0164911087390068
Com_259_pos	2,5-Bis(2,2,2-trifluoroethoxy)benzohydrazide	C11 H10 F6 N2 O3	332.06089	0.988	No results	Full match	No results	12728410.3822	12145550.7563	12075810.4164	11487723.3539	11576455.6388	12429713.4125	12605413.4115	11420749.5046	11386785.1766	11736102.8201	11689665.943	12194420.2192	1.01985730805625	0.0283673136082	0.411095126760975	0.638888888888889	0.0792991209151905
Com_2609_pos	Miglitol	C8 H17 N O5	207.11027	0.987	Full match	No results	No results	314841.571404	371327.309782	312782.301042	381441.582133	363625.749264	369884.642174	352852.968793	371858.693304	369491.334734	348530.048091	417644.831114	381465.650569	0.942930731209528	-0.0847763021535	0.211572148047209	0.666666666666667	0.251190125397856
Com_2612_pos	Butyl benzoate	C11 H14 O2	178.09898	11.941	Partial match	Full match	No results	167561.505522	168545.007965	157077.485029	179481.935279	158519.626751	187201.212175	237735.117098	216280.937804	198523.625143	225819.290985	234938.927338	245795.716285	0.749313190600937	-0.416359246582	4.90571175461442e-05	1	1.13952078901963
Com_2616_pos	Ophiopogonin B	C39 H62 O12	722.42718	9.641	Full match	No results	No results	395562.529398	388196.758138	403589.503686	370943.957329	379241.790516	382362.548515	396648.872806	337420.733977	425810.632628	378906.306138	355862.660515	398599.264635	1.01162046643593	0.0166681300605	0.712197144985831	0.472222222222222	0.0601323373981608
Com_2619_pos	3-(3-Bromophenyl)-1,4-oxazepane	C11 H14 Br N O	255.02571	1.289	Full match	No results	No results	14416.281942	13157.8093294	12941.9818571	14182.2635419	12910.8063883	14029.471468	13862.8410575	14874.22251	14122.9399798	14541.7408711	15426.7379472	14065.1899736	0.939523124399827	-0.0899994238792	0.0382912386410373	0.805555555555556	0.248181967318448
Com_2630_pos	N-[2-({[(2E)-3-(4-Chlorophenyl)-2-propen-1-yl](methyl)amino}methyl)phenyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide	C26 H29 Cl N2 O4 S	500.15203	6.771	Full match	Invalid mass	No results	317771.805709	314946.866976	334995.829487	275177.374084	357084.8143	369245.423249	374871.39496	328083.232076	360662.992617	410558.253645	321331.436149	396422.544252	0.89839650227941	-0.154575783972	0.0978969004785038	0.805555555555556	0.426429358578972
Com_2631_pos	Sucrose octaacetate	C28 H38 O19	700.17957	6.502	No match	Invalid mass	No results	262721.247456	235945.73705	276355.710508	278577.471088	283311.725637	321846.136328	237193.909783	305893.088571	330112.952612	347742.557433	319751.294691	314010.649809	0.894351671757877	-0.161085863771	0.145420672774911	0.777777777777778	0.438769346925085
Com_2636_pos	Harmine	C13 H12 N2 O	212.09445	7.848	Full match	Invalid mass	No results	293243.246955	296095.948456	299332.123428	299912.12745	306296.241422	308495.73494	300311.622748	308634.796232	314483.964492	316883.158885	316872.655689	322633.302933	0.959334351894856	-0.0598943768783	0.0103246596938118	0.944444444444444	0.165027330036157
Com_2641_pos	PEG n5	C10 H22 O6	238.14087	6.516	No results	Full match	No results	187519.784875	182329.853143	158858.387958	173493.704027	189222.741944	189129.081454	196885.308488	187160.280965	206717.213736	158265.33104	189038.472527	194449.209193	0.954117848231146	-0.0677606226207	0.355379827259604	0.694444444444444	0.180194380325928
Com_2645_pos	9-Oxononanoic acid	C9 H16 O3	172.10958	10.006	Full match	Invalid mass	No results	163633.319558	174803.310654	188410.224866	151401.470266	132507.306781	169070.883226	174807.852501	209038.130084	202907.648227	222419.27422	214491.584047	201343.075556	0.799853440613607	-0.322192419725	0.00480841051058522	0.972222222222222	0.899681284852116
Com_2646_pos	sulfalene	C11 H12 N4 O3 S	280.06232	1.145	Full match	No results	No results	299832.285667	344499.484259	271923.903638	343668.094572	256979.664351	312641.112163	329835.061811	295742.578971	298351.319854	48676.6601585	379937.473064	300834.254815	1.10654990291106	0.146068514907	0.449725787583076	0.527777777777778	1.03475558088327
Com_264_pos	Sedanolide	C12 H18 O2	194.13011	11.889	Partial match	Full match	No results	9048826.47623	9604670.37033	9797835.62034	9682718.00778	9705361.90821	10896078.9285	10610150.2165	10751314.6019	10865125.9854	10594082.8327	11210699.6248	11354386.3241	0.898291794479743	-0.154743939376	0.00511710718073473	0.888888888888889	0.432463145034803
Com_2654_pos	Cefepime	C19 H24 N6 O5 S2	480.12327	7.334	Full match	No results	No results	361177.009838	362789.581296	365336.136333	355462.976697	342232.58266	356901.477493	337776.75689	403672.590284	364400.632776	262197.478665	381718.642262	335007.309795	1.02836104554209	0.0403468668326	0.579863098036734	0.527777777777778	0.146538273232118
Com_2657_pos	4-{2,2-Bis[(allyloxy)methyl]butoxy}-4-oxobutanoic acid	C16 H26 O6	314.17167	14.282	Full match	Invalid mass	No results	385241.99088	338110.909107	311554.26162	347163.592785	300530.409729	300482.75672	311297.152155	268032.409625	319699.595976	258644.354699	243330.250208	313002.2034	1.15698775856426	0.210373600183	0.0398382518223915	0.777777777777778	0.586987671520947
Com_265_pos	2-Amino-9,10-epoxy-8-oxodecanoic acid	C10 H17 N O4	215.1152	1.126	Full match	No results	No results	9201189.23318	10390269.0338	8027991.71148	9540630.06184	8940160.67101	9608060.7215	9044455.99977	10569192.8186	9383102.07376	8530896.2006	9591938.40836	8320276.34254	1.00484199599806	0.00696866606992	0.923339378984734	0.527777777777778	0.0199311140652852
Com_2662_pos	N-(2-Oxotetrahydrofuran-3-yl)octanamide	C12 H21 N O3	227.15156	9.619	Full match	Invalid mass	No results	268078.673208	254171.22557	236509.929445	259873.15261	222363.089219	284932.334692	266364.011751	328154.359504	300201.100121	325065.704827	235098.571075	330015.663616	0.854910027663526	-0.226155498835	0.0508728685678958	0.805555555555556	0.602429633378624
Com_2675_pos	Isohomovanillic acid	C9 H10 O4	182.05761	8.238	Partial match	Full match	Full match	315633.281561	297460.65798	308551.586768	313370.895848	300736.393382	311315.265523	296995.01546	313321.124049	350814.771396	347937.962224	308027.411948	320065.876625	0.953491719784139	-0.0687076848005	0.163749792647139	0.666666666666667	0.182071899129501
Com_2678_pos	Hexopyranuronosyl-(1->4)-6-methylhexopyranuronosyl-(1->4)hexopyranuronic acid	C19 H28 O19	560.12452	1.143	Full match	Invalid mass	No results	334585.43576	333987.456846	339717.306774	384524.6945	285957.599022	296870.771469	328868.507911	329091.556816	331994.468535	273354.893855	254714.678865	321904.244207	1.07376097779463	0.1026728811	0.286496708426159	0.777777777777778	0.287187344717385
Com_267_pos	Olopatadine	C21 H23 N O3	337.1665	0.981	Full match	No results	No results	10777893.7647	10583535.5493	10082517.838	10508239.508	10759919.8394	11020833.8673	10940944.4504	10755478.4775	10753354.9043	10451737.6887	10624092.7703	9740911.35778	1.00737231509348	0.010596988078	0.72239495999029	0.416666666666667	0.0310471312829564
Com_2688_pos	Oxibendazole	C12 H15 N3 O3	249.11048	12.317	Full match	Invalid mass	No results	149099.433161	206523.161964	175423.143485	173383.957252	197282.94613	222032.689016	201325.159779	240725.481577	252945.548606	195075.341734	286692.444573	293746.037623	0.764187472640042	-0.388001487163	0.0164681042723221	0.861111111111111	1.05536947286693
Com_268_pos	benzoquinone	C6 H4 O2	108.02094	1.083	Full match	No results	No results	11691009.455	10517221.3343	10789176.0178	10021975.1468	2958061.04916	10508935.6569	4688459.92123	10641337.6129	10643192.758	3288227.06119	4453220.22118	9861161.98204	1.29628460043718	0.374382497978	0.376653017463937	0.666666666666667	1.12465051543596
Com_2698_pos	Brivanib alaninate	C22 H24 F N5 O4	441.18324	1.099	Full match	No results	No results	94175.2928194	85650.8160268	144732.645197	152323.944422	116977.271727	116784.519727	103140.085299	119988.663696	122610.597954	107352.948133	152031.796402	109806.774666	0.994004488498472	-0.00867572849229	0.867291975544189	0.472222222222222	0.157014153338842
Com_2705_pos	Phytosphingosine	C18 H39 N O3	317.2917	14.271	Full match	No results	No results	397613.318597	360183.430228	347573.489388	403374.063926	370623.927734	341115.095378	248762.856403	277691.293169	254354.706444	275099.440128	227036.530583	263011.850113	1.43631665655066	0.522373846984	5.58283227111084e-06	1	1.43283895030867
Com_2708_pos	N-Tert-Butyl-1-(1-{5-[5-(Trifluoromethyl)-1,3,4-Oxadiazol-2-Yl]pyridin-2-Yl}piperidin-4-Yl)-1h-Imidazole-5-Carboxamide	C21 H24 F3 N7 O2	463.19423	7.995	Full match	No results	No results	317331.041727	281526.936971	326563.90282	246679.181878	292713.717047	283150.182606	287918.121739	288586.587891	295005.904965	286831.895693	276396.803694	309127.251572	1.00235017837715	0.00338661267493	0.979156467796443	0.5	0.0713192889630511
Com_2711_pos	17¦Á-Methyl-androstan-3-hydroxyimine-17¦Â-ol	C20 H33 N O2	319.24744	13.457	No results	Invalid mass	No results	231820.06483	224460.860099	239158.261021	246016.193247	283524.239722	205634.449841	272304.848267	294729.758953	306302.321462	295976.249127	284773.93878	255835.026295	0.836654507758516	-0.257296102749	0.00716414690750013	0.944444444444444	0.718726080479489
Com_2718_pos	Pirimicarb	C11 H18 N4 O2	238.14324	14.696	Full match	No results	No results	73662.7917099	86882.0006225	47104.7006175	80072.9147831	44648.4112898	65780.7280634	70129.8760395	45356.9594558	57827.3556243	45871.4803816	50344.39344	56270.5461388	1.22207121026067	0.289328353648	0.206998012537829	0.694444444444444	0.717046353032386
Com_271_pos	2-[(E)-{4-[Bis(2-chloroethyl)amino]-2-methylphenyl}diazenyl]benzoic acid	C18 H19 Cl2 N3 O2	379.08667	0.961	Full match	Invalid mass	No results	12476351.7811	7645526.53501	11621192.4002	11681719.1837	7485790.05673	11600957.036	7433375.11636	12090183.8877	8224602.39741	11621312.6036	7585984.11803	7245196.30792	1.15333546520729	0.205812203882	0.307308839472473	0.666666666666667	0.573202024496701
Com_2722_pos	4-Bromobenzaldehyde	C7 H5 Br O	183.95231	0.871	Full match	No results	No results	276413.614535	319198.472719	274547.897098	290832.128646	290959.161218	376241.134198	259286.010449	358045.343398	220933.071341	353772.237807	304894.31062	308185.105768	1.01278384769521	0.0183263013522	0.825457582080429	0.5	0.137297763161542
Com_2726_pos	Dimethylaminopropionylphenothiazine	C17 H18 N2 O S	298.11536	6.107	Full match	No results	No results	388933.315247	379900.703421	357658.358226	399258.547214	354062.708968	309351.012562	333326.062738	344409.301647	382953.218355	358979.145859	349771.230058	336991.001042	1.03927720718083	0.0555805166908	0.423912730320446	0.694444444444444	0.160519391831569
Com_272_pos	UNII:5Y5LZ9A0KV	C18 H24 N O2 S	318.15269	0.981	Full match	Invalid mass	No results	9576732.19115	9666462.26919	9727369.32529	9971765.03646	9522603.30592	9024426.06226	10034076.6131	10151116.6808	10640880.6356	10254771.629	9821529.09348	9898130.26487	0.945540802151096	-0.0807883799266	0.0110725752408464	0.944444444444444	0.223981088819046
Com_2730_pos	Midostaurin	C35 H30 N4 O4	570.22716	8.124	Full match	No results	No results	336908.061848	372261.273749	350332.617627	292355.857457	336492.442858	262935.226583	320372.80303	360189.82756	302535.715696	317554.641982	372888.624038	372935.989932	0.953484894233927	-0.0687180123393	0.450700856166329	0.638888888888889	0.231977816150089
Com_2732_pos	LINUSTATIN	C16 H27 N O11	409.1594	1.089	Full match	No results	No results	278676.980879	315010.396251	117509.062467	214523.12337	238448.536784	237596.154758	223247.117637	272149.949776	297219.636572	230750.72548	273893.804901	278279.46151	0.889703616147864	-0.168603278726	0.333972604011278	0.583333333333333	0.614376095161271
Com_2733_pos	(2E,4E,14E)-13-Hydroperoxy-N-(2-methylpropyl)icosa-2,4,14-trienamide	C24 H43 N O3	371.33852	13.823	No match	Invalid mass	No results	371068.756068	336484.351493	294635.507095	333775.405115	240354.242652	212685.3149	250905.548287	223766.601983	251650.14725	230636.538188	240917.082136	238034.086705	1.24590230004345	0.317190940939	0.071040908401018	0.75	0.820683253909464
Com_2735_pos	(2-Bromo-1,4-phenylene)bis({4-[2-(1-piperidinyl)ethyl]-1-piperazinyl}methanone)	C30 H47 Br N6 O2	602.29292	5.973	Full match	No results	No results	317972.854734	331048.501603	297799.596164	316017.200229	268327.094551	372205.561025	309685.484023	298742.857762	308073.358243	316259.681837	300113.882475	300456.67635	1.03820304771957	0.0540886279834	0.500259369644298	0.638888888888889	0.134992700975176
Com_2738_pos	20,21,21-Trifluoro-3-methoxy-19-nor-17alpha-pregna-1,3,5(10),20-tetraen-17-ol	C21 H25 F3 O2	366.17926	11.584	Full match	No results	No results	272674.226603	239292.776776	230482.833873	257029.871459	287275.002718	345717.496122	326562.005951	285570.393348	391188.434054	351534.568524	331043.857925	312300.058219	0.816971656845418	-0.291642066991	0.020604042977575	0.861111111111111	0.82099202876464
Com_273_pos	3-Succinoylpyridine	C9 H9 N O3	179.0579	6.79	Partial match	Full match	No results	10494948.7768	11201239.1045	10506735.2912	10548488.3781	9828339.33967	10878437.19	11052368.2078	10407680.4841	9796666.97352	10209612.5437	9952824.70935	9892590.14774	1.03500870969762	0.0496429081929	0.207169709312231	0.75	0.136291958700079
Com_2744_pos	UNII-0B44BS5IJS	C6 H9 N O	111.06817	1.084	Full match	No results	No results	334876.823738	226576.628303	388390.534714	329510.149544	312749.912388	291883.526965	294415.110903	182627.950026	271244.265851	296448.366873	309724.993371	230897.021871	1.1883674990707	0.248981054235	0.143689041943026	0.777777777777778	0.694224660546064
Com_2745_pos	Deoxyuridine monophosphate	C9 H13 N2 O8 P	308.04143	1.304	Full match	No results	No results	234953.137865	283621.058222	278771.246559	260329.843077	266664.48296	249446.62824	300835.802399	248517.818864	389743.23985	241116.839046	241780.697841	224193.714656	0.956018564843003	-0.0648894608373	0.762369122310262	0.583333333333333	0.114607225773922
Com_2747_pos	2-Amino-3-oxo-4-(phosphonatooxy)butanoate	C4 H5 N O7 P	209.98206	9.417	Full match	No results	No results	128133.872954	109181.330231	110909.920264	108309.629663	112165.659266	105477.164826	122700.981986	106629.73125	110065.868855	105179.731893	110752.484273	111957.249595	1.01032769885446	0.0148233056828	0.795989410515533	0.444444444444444	0.0766206822960809
Com_2748_pos	Rubrophen	C22 H20 O6	380.12701	0.954	Full match	No results	No results	281618.98416	370812.049084	361449.205326	392663.523847	258126.176516	365000.597901	261919.565176	384561.518455	247869.810149	317340.420242	379232.490337	368331.772925	1.03593964991929	0.0509399593003	0.721337921682153	0.527777777777778	0.178300519237842
Com_2754_pos	3-Hydroxyvalproic acid	C8 H16 O3	160.1096	10.782	Full match	No results	No results	272589.717367	290520.596027	261228.694159	326986.812606	292149.872135	285288.638746	329542.833635	307055.416329	317567.296453	295676.569508	307381.520566	306896.650154	0.927388829693705	-0.108753745189	0.0592613853216821	0.861111111111111	0.307411609035785
Com_2756_pos	prohydrojasmon	C15 H26 O3	254.18711	11.256	Full match	No results	No results	146102.70082	180894.830161	160857.566255	167769.998459	261265.743653	188950.015847	228923.821379	204379.681701	312375.722463	212793.856977	208217.454858	203037.379838	0.807343444851912	-0.308745566639	0.0667715830749351	0.861111111111111	0.872769423697644
Com_2769_pos	nylon cyclic dimer	C12 H22 N2 O2	226.16754	6.124	Full match	Invalid mass	No results	368452.272882	378438.146781	374815.78562	340935.932868	310629.937575	341155.237203	337731.693428	335846.097798	315642.448539	308872.115547	318450.618902	356611.927637	1.0715972227753	0.0997627473106	0.107076525264694	0.805555555555556	0.273194576533046
Com_2774_pos	2,6-Dimethyl-5-(4-methylphenoxy)pyrimidin-4-ol	C13 H14 N2 O2	213.07832	7.076	No match	Invalid mass	No results	365631.733097	368768.24426	339699.195884	325929.325092	328805.061172	363096.040672	267854.918571	265502.591123	268746.333935	252575.918099	252957.821946	254624.305353	1.3390390016362	0.421197982057	5.1974490740072e-06	1	1.1507421435107
Com_2775_pos	10-Phenyl-1-decanol	C16 H26 O	234.19767	12.111	Full match	Invalid mass	No results	261456.036532	272161.952697	272572.450361	272654.232533	305539.597787	324425.08395	331656.812358	307053.01255	329088.254694	322614.222562	293936.66012	335166.52442	0.89022952182282	-0.1677507506	0.0178010156411034	0.888888888888889	0.472760512115882
Com_2776_pos	GLYCERYL 1,2-DICAPRATE	C23 H44 O5	400.31813	0.527	Full match	No results	No results	144263.407849	210917.00067	178196.699931	216709.507038	124614.686543	250985.356737	246122.27096	249278.973345	221461.323332	242904.116575	333041.931243	212079.357199	0.748020237534861	-0.418850792427	0.0401411152827085	0.833333333333333	1.22365517039696
Com_2779_pos	Nelarabine	C11 H15 N5 O5	297.106	1.09	Full match	No results	No results	229144.800532	153538.4299	178793.80619	148676.763376	132567.312096	214745.430711	150315.030495	172866.787403	236903.187001	171620.5531	126276.69958	163830.490783	1.03489268899821	0.0494811782787	0.793425749410859	0.472222222222222	0.160525681352042
Com_277_pos	adrenaline	C9 H13 N O3	183.08893	1.128	Full match	No results	No results	8342783.59492	9638449.46215	7312332.32235	8849264.51262	8163272.38922	8811650.42428	8319627.93708	9946599.79233	8643252.07092	7879612.2521	8817012.0012	8315249.23614	0.984522734225644	-0.0225035742091	0.748536944446784	0.5	0.0660662799806264
Com_2782_pos	U-44069	C21 H34 O4	332.23156	14.56	No results	Invalid mass	No results	178058.886107	186115.821849	128220.015086	202859.024459	217100.825401	214349.072542	253429.950847	224371.003364	236996.33195	217836.564531	242802.102331	252281.687805	0.789164196914015	-0.34160259005	0.0246061431145501	1	0.994954658301113
Com_2783_pos	2,2-Dimethyl-4-oxo-3,8,11,14-tetraoxa-5-azahexadecan-16-oic acid	C13 H25 N O7	307.16207	5.303	Full match	No results	No results	315412.968655	323759.796433	316615.487414	324882.241957	322585.191836	324989.557885	264835.062191	296875.365113	313340.672246	239335.131922	327672.977639	331435.177189	1.08725759668338	0.120693788967	0.147926955047557	0.666666666666667	0.359551620740126
Com_2788_pos	3,3'-Dichlorobenzidine	C12 H10 Cl2 N2	252.02088	0.946	Full match	No results	No results	265936.871583	244316.008127	289557.818718	296557.226855	268463.335564	259142.787135	265183.475194	288429.770661	236503.944404	301996.48678	265260.079778	265881.152528	1.00044302261639	0.000639004995284	0.978732852246461	0.555555555555556	0.0104271421068705
Com_278_pos	Adenosine 3'5'-cyclic monophosphate	C10 H12 N5 O6 P	329.05004	1.434	No match	Invalid mass	No results	4763787.65117	5681208.23556	4525152.51876	6064846.01039	6998709.81178	7245786.52493	6337915.72435	5458988.79486	3603535.86937	11535663.6779	7496125.39507	7140189.97572	0.84862731662333	-0.236796976331	0.518120279931212	0.638888888888889	0.525528927318313
Com_2798_pos	melicopicine	C18 H19 N O5	329.12499	9.368	Full match	Invalid mass	No results	339362.985078	341852.080452	341558.883833	332766.663296	351630.290749	359353.196697	317766.371759	318179.247995	342278.813006	274760.765243	325694.203867	285691.127137	1.10842993275895	0.148517575928	0.0254786707544754	0.888888888888889	0.417880675295271
Com_279_pos	19-Nortestosterone	C18 H26 O2	274.19222	11.582	Full match	Full match	No results	10646174.5051	10759451.5702	10801365.8986	10545963.3742	10720049.6578	11201046.0293	9541956.02992	10677390.1775	10525709.3442	10623849.3665	10101673.6857	10266694.7594	1.04756895651517	0.0670452128489	0.0430617962557092	0.916666666666667	0.186762311821418
Com_2808_pos	1-O-[2-(Methylamino)benzoyl]-beta-D-glucopyranose	C14 H19 N O7	313.11494	1.096	Full match	No results	No results	337474.654148	209833.810576	312309.020265	298656.520879	238589.768909	265536.225232	263254.456324	239891.842484	356949.262066	296606.942332	267783.479098	285295.274331	0.972288117885179	-0.0405442042549	0.724440362815158	0.472222222222222	0.151902793824179
Com_2816_pos	4-[4-({[4-Chloro-3-(trifluoromethyl)phenyl]carbamothioyl}amino)phenoxy]-N-methyl-2-pyridinecarboxamide	C21 H16 Cl F3 N4 O2 S	480.06255	0.949	Full match	No results	No results	363755.915465	306937.765054	274396.3783	369188.705351	281812.656612	325381.614926	252280.887158	356493.69796	342500.044293	364117.327455	310952.538855	305692.354757	0.994532291261739	-0.00790988050319	0.952648565532389	0.5	0.0288848759698688
Com_281_pos	Sevoflurane	C4 H3 F7 O	200.0082	0.941	Full match	No results	No results	9906803.68769	10173358.4669	10088094.593	10412941.6177	9790090.37295	10283975.2548	10461755.2361	10422842.722	10583929.583	10125768.3169	10992987.0874	10611409.5993	0.959755044776266	-0.0592618565335	0.0180550481778413	0.916666666666667	0.162471233433631
Com_2822_pos	MDMA	C11 H15 N O2	193.10988	1.082	Full match	No results	No results	103113.091151	100193.778516	90037.4809267	144670.5118	64095.7002199	74641.2188007	88527.2931866	105999.370101	128689.111145	66104.0487545	87310.8235665	97717.6087672	1.00418478835863	0.00602477598001	0.950430936659249	0.5	0.11976847281779
Com_2823_pos	4-(5-Nitro-1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)butanoic acid	C16 H12 N2 O6	328.06981	11.638	Full match	No results	No results	129787.609349	175930.925727	195671.483385	215267.89908	199236.373146	222545.79875	267949.920431	244609.104308	228313.323187	268168.168833	266126.525611	260859.389749	0.741159179055587	-0.432144670883	0.00984369162691337	1	1.25127781625266
Com_2828_pos	3413	C11 H16 O	164.11974	11.896	Full match	No results	No results	186115.127515	294466.410123	223382.496392	264968.741568	244557.74123	290285.133567	246160.66353	279637.035416	213666.857721	257663.856469	309693.798753	345649.04069	0.910016224517109	-0.136035827794	0.366318323468659	0.638888888888889	0.413057925237103
Com_2831_pos	3-[(2-Methylphenyl)sulfanyl]-2-phenyltetrahydro-2H-pyran	C18 H20 O S	284.12254	9.549	Full match	Invalid mass	No results	168321.084413	199398.289343	181349.911379	224329.651362	272762.04291	254192.105957	316668.925427	329099.872522	326631.74138	360849.318417	358493.259256	337995.040552	0.64065065758582	-0.642390215354	0.0014442740197798	1	1.82202552529678
Com_2836_pos	Traumatic Acid	C12 H20 O4	228.13542	11.412	Full match	Invalid mass	No results	158694.402464	172558.725424	170198.227522	191443.009423	171510.76994	185376.275674	152592.550783	213764.608149	201859.297092	163806.415095	219927.501477	212437.497885	0.901573639729984	-0.149482760374	0.209297164042277	0.694444444444444	0.384965751827967
Com_2846_pos	3,4-Dimethoxybenzonitrile	C9 H9 N O2	163.06299	7.606	Full match	No results	No results	344948.182172	332051.110327	344484.853809	322404.436047	305391.188797	347580.520335	310550.196589	277228.184558	317909.034774	299268.392005	299475.935326	305599.93671	1.10321842075655	0.141718451261	0.00592062181684675	0.916666666666667	0.387845260975045
Com_2850_pos	Oleoylethanolamide	C20 H39 N O2	325.29667	14.933	Full match	No results	No results	283521.793327	247362.756804	229109.047578	279231.050568	223977.309832	340209.765907	313743.676496	306572.482242	287275.75684	266521.648536	189699.399987	252198.390846	0.992203253465745	-0.0112924070065	0.960634756582657	0.583333333333333	0.0452382667980744
Com_2856_pos	THREONIC ACID, L-	C4 H8 O5	136.03768	1.245	Full match	No results	No results	230615.735835	227179.503266	237469.87585	264460.47983	276439.890098	296326.801405	286342.383485	274758.255053	247757.871337	237262.368211	264954.751802	269441.580854	0.969614424865735	-0.0445169330738	0.536749676530977	0.611111111111111	0.181646996747086
Com_2859_pos	Vanillyl alcohol	C8 H10 O3	154.0627	8.474	Full match	No results	No results	268402.835863	300577.384054	272349.755301	292343.581057	270149.438082	320212.670313	272731.192089	304418.981894	272589.445758	276637.436616	248711.227043	347008.071278	1.00112613326585	0.00162375276852	0.934841744524014	0.444444444444444	0.0682518921433568
Com_2866_pos	piperacetazine	C24 H30 N2 O2 S	410.20396	7.967	Full match	Invalid mass	No results	234953.391838	208042.463665	275258.599353	249263.69802	265766.738599	295242.440381	283665.285171	339093.560024	287060.743985	309210.037987	311414.840711	313605.171487	0.828897063954498	-0.270735142193	0.0109148583149106	0.944444444444444	0.763617588276113
Com_2867_pos	N-Isopropyl-N-methyl-N-{2-[(9H-xanthen-9-ylcarbonyl)oxy]ethyl}-2-propanaminium	C23 H30 N O3	368.2225	13.946	Full match	No results	No results	266631.466517	214457.734285	281138.087173	225907.921142	261374.360308	343302.227844	166855.827293	240480.784459	255409.423468	176280.265994	225710.374236	197899.846099	1.26149669369213	0.335136425101	0.0392019606737371	0.861111111111111	0.92561841147457
Com_2874_pos	Methyl N-[(benzyloxy)carbonyl]serinate	C12 H15 N O5	253.09385	1.099	Full match	No results	No results	275470.266891	250816.7259	277243.972725	287064.304219	199652.227479	193994.092202	279463.08191	281529.271851	279283.811452	249653.249397	267949.374629	247579.807696	0.924496958220899	-0.113259522004	0.277213149572646	0.611111111111111	0.38872585515866
Com_2878_pos	Triethylamine	C6 H15 N	101.1203	0.536	Full match	No results	No results	206218.123316	215981.278729	227365.168519	239743.067425	220616.812868	272959.407159	248986.548983	311008.249077	277677.584031	229351.162749	301820.254777	264896.472573	0.84645269603489	-0.240498649451	0.0241355393505407	0.888888888888889	0.659217277191537
Com_2882_pos	Acrylamide	C3 H5 N O	71.03706	0.63	Full match	Invalid mass	No results	258680.289201	278329.383082	280270.375683	285154.551501	270417.209693	271194.935027	297336.167861	275249.868585	281348.914016	263762.504564	293197.066353	299534.686559	0.961189587126481	-0.0571070755107	0.149603755931235	0.75	0.155562413181929
Com_2883_pos	1-HEPTENYLBENZENE	C13 H18	174.1405	11.698	Full match	Invalid mass	No results	154720.570555	212457.212515	207592.175482	175129.683247	232524.775362	198494.556836	210508.769379	245451.765559	260376.858175	252601.868882	263268.357938	228233.851573	0.808604108440746	-0.306494561063	0.0136373674572661	0.916666666666667	0.863732184625833
Com_2885_pos	1-Iodo-3-nitrobenzene	C6 H4 I N O2	248.92869	0.875	Full match	No results	No results	352345.069298	364956.646275	335345.469613	355619.471452	334265.043453	265061.323449	269894.758449	257769.555467	270557.026929	335318.935874	345167.936088	337540.635961	1.10535129858543	0.144504954396	0.190590918704047	0.722222222222222	0.408839696940808
Com_289_pos	L-Phenylalanine	C9 H11 N O2	165.07872	3.4	Full match	Full match	Full match	236152.108488	233891.79368	221379.60915	224640.924353	227000.629919	252521.033694	193823.587135	182943.573605	210609.761138	195749.055825	190158.890638	213037.217896	1.17639730008803	0.234375378258	0.000432669362090069	1	0.646177734755476
Com_2901_pos	Propamocarb	C9 H20 N2 O2	188.15211	0.943	Full match	No results	No results	267603.718813	293652.32032	275727.802976	326896.287895	297699.35346	280293.562687	254723.809586	355634.187992	354901.145127	295819.28826	333905.686706	323859.201548	0.907772421387678	-0.139597435794	0.161649649212534	0.75	0.36610597735409
Com_2905_pos	4-[4-(4-Chlorophenyl)-4-hydroxy-1-oxido-1-piperidinyl]-N,N-dimethyl-2,2-diphenylbutanamide	C29 H33 Cl N2 O3	492.21726	8.103	Full match	No results	No results	303179.675012	294309.717558	282610.141533	282626.515358	286866.090281	297326.526791	322455.265502	339476.254152	294425.639558	319734.112388	264035.757677	327747.244086	0.935244246063614	-0.0965849100279	0.155851945888811	0.777777777777778	0.254017818750567
Com_2909_pos	1-stearoyl-lysophosphatidylcholine	C26 H54 N O7 P	523.36278	15.38	Full match	No results	No results	361445.62407	304358.490242	259066.58966	249534.749582	252472.235594	159524.763042	190934.094572	158166.905479	207676.023544	177524.245324	135014.392755	161642.377282	1.53876529620592	0.621773197994	0.0126183542707882	0.888888888888889	1.64997469795698
Com_2910_pos	2-Amino-9-(2-deoxypentofuranosyl)-3,9-dihydro-6H-purin-6-one	C10 H13 N5 O4	267.09586	1.513	Full match	No results	No results	130266.015099	119686.210682	104214.507431	156156.255632	121663.161186	114920.953224	134624.971384	66759.6166824	103195.080771	141373.306342	111020.049343	103172.420705	1.13142809460226	0.178144900242	0.278215833871675	0.694444444444444	0.568717936099951
Com_2922_pos	Diflucortolone valerate	C27 H36 F2 O5	478.25284	12.795	Full match	No results	No results	116231.357558	105575.69158	90417.8336609	86409.7303475	79835.7190614	70637.9184063	71633.2832065	70092.7246266	64379.578386	79298.6413732	52082.6282407	54261.4846676	1.40168622006775	0.48716342537	0.00758291840762878	0.944444444444444	1.33997124228312
Com_2923_pos	(.+/-.)-Phenylephrine	C9 H13 N O2	167.09428	1.106	Full match	No results	No results	148081.086958	191824.510299	153308.235426	208861.745853	150337.122348	147052.755152	177636.644013	133559.498116	231483.082851	144493.179375	220067.706052	175670.009571	0.922944053802272	-0.115684896364	0.53501966267406	0.555555555555556	0.278974611892282
Com_2924_pos	N-{6-[5-(Phenylsulfamoyl)-3-pyridinyl][1,2,4]triazolo[1,5-a]pyridin-2-yl}acetamide	C19 H16 N6 O3 S	408.10188	7.389	Full match	Invalid mass	No results	281802.15761	278316.283102	280488.259313	317655.519479	285771.378658	289729.637872	312182.883372	318620.495937	306622.901105	287526.58567	315077.753373	289499.76938	0.947654789782488	-0.0775664827778	0.0730580020269035	0.805555555555556	0.214275785189346
Com_2934_pos	1-[(2R)-6-Hepten-2-yl]-4-methylbenzene	C14 H20	188.15599	13.943	Full match	No results	No results	283562.958516	307909.055447	270857.591831	315401.139553	299602.820702	331488.567534	206884.001718	211577.348512	241379.061907	230941.646319	203923.22817	219917.485538	1.37592484466513	0.460401669757	1.35967316187539e-05	1	1.26504150607415
Com_2938_pos	100-1	C31 H34 O10	566.21694	7.868	Full match	No results	No results	283176.562129	244790.093028	286723.946058	230931.618517	290749.220019	299457.143885	295311.502896	304868.865019	303524.296302	278909.537581	300520.373767	300073.374974	0.917351553497475	-0.124453376016	0.0929851412520492	0.861111111111111	0.357366461122717
Com_2943_pos	tilmacoxib	C16 H19 F N2 O3 S	338.11012	1.262	Full match	Invalid mass	No results	260035.395283	286581.544732	285210.674947	164392.970883	243167.772706	329816.605027	258473.067532	164538.978822	255253.34261	209196.429637	257501.403025	245756.04553	1.12834056494162	0.174202579435	0.386623921352633	0.722222222222222	0.440532003614693
Com_2949_pos	5,6-Dimethoxysterigmatocystin	C20 H16 O8	384.08356	1.137	Full match	No results	No results	349882.419223	219561.377049	266839.054361	202871.080298	279109.572722	207844.342719	224030.851432	164487.443863	197377.761405	182439.878582	187420.812027	235434.489745	1.28116107548466	0.357451871616	0.048090995722802	0.833333333333333	0.943920515929478
Com_2953_pos	1-(2,6-Dihydroxyphenyl)-9-{2',4,4',5-tetrahydroxy-3'-[9-(4-hydroxyphenyl)nonanoyl]-2-biphenylyl}-1-nonanone	C42 H50 O9	698.34317	13.855	Full match	No results	No results	25874.9300225	37913.7143135	25579.4374242	19669.6107683	23332.4025837	28222.3714117	39521.9498956	41523.0175538	15019.6063209	12762.3542897	14213.9434552	18387.5334228	1.13550362527458	0.183332312084	0.360459152888994	0.666666666666667	0.911082708357275
Com_2957_pos	16-Heptadecyne-1,2,4-triol	C17 H32 O3	266.2212	14.828	No results	Invalid mass	No results	207012.888785	250341.514452	222003.655639	229381.344507	240559.283975	230134.468647	269057.504399	276259.177807	263420.996003	258540.786468	270902.940313	238480.365673	0.874907466948308	-0.192797653981	0.0031371247998331	0.944444444444444	0.531108793631611
Com_295_pos	Stearamide	C18 H37 N O	283.28644	15.54	Full match	Full match	No results	11501291.8762	5611930.87096	4592652.43475	2025115.52758	2298407.96494	2090404.93709	1914672.9951	5813193.85296	923275.845008	2468964.70761	3428965.71521	2394172.50971	1.65964681342023	0.730876256789	0.274256242075903	0.611111111111111	1.89128453624428
Com_2965_pos	4-Heptyloxyphenol	C13 H20 O2	208.14574	11.581	Full match	No results	No results	275650.532197	274778.387904	305037.883136	267768.600757	165939.970102	308512.780635	269282.118658	237917.152848	314982.553625	265663.590228	286091.158482	272917.270368	0.97014568739607	-0.0437266808851	0.660301757034474	0.555555555555556	0.187805644403476
Com_2971_pos	Geranylacetone	C13 H22 O	194.16667	13.611	Full match	Invalid mass	No results	198443.934112	197734.962477	185394.888344	188639.280276	185179.060539	222879.884458	236672.648961	197174.261415	223137.397601	240702.602439	206475.126162	158416.000987	0.933227075990018	-0.099699929625	0.404148193372189	0.722222222222222	0.243705424712657
Com_2972_pos	Kaur-16-ene	C20 H32	272.24932	15.17	Full match	Invalid mass	No results	223214.073068	234453.510545	204116.440244	279661.080989	202265.599594	224460.638655	259570.293489	284974.349048	234013.551879	274797.645186	227766.228294	256633.725357	0.889719517948128	-0.168577493461	0.0764642058054889	0.805555555555556	0.4730931794317
Com_2973_pos	Fraxetin	C10 H8 O5	208.03667	8.006	Full match	Full match	Full match	320091.710059	315265.367248	340692.779389	344328.456118	290945.442288	309000.88607	267463.864389	313541.2901	277590.247915	295374.531418	296897.966187	278528.116309	1.11040191087088	0.151081955739	0.0135683590166973	0.888888888888889	0.413158887266849
Com_2977_pos	Tetraphenylcyclopentadienone	C29 H20 O	384.15186	2.916	Full match	No results	No results	260666.49839	217766.967917	223902.849175	197035.593972	141659.798863	323538.338232	186602.891005	303142.761773	300499.097059	209296.761563	249882.555782	186053.199324	0.950603731865716	-0.0730840295257	0.684512036060211	0.5	0.244035712693499
Com_2979_pos	ralitoline	C13 H13 Cl N2 O2 S	296.03755	14.03	Full match	Invalid mass	No results	168046.303798	103914.179024	162194.291238	146665.361155	149594.278901	135629.098265	150295.471921	160779.644379	126792.378947	129305.003708	164340.543405	134731.435442	0.999768003807066	-0.000334738587592	0.938757745695416	0.555555555555556	0.048426819398219
Com_297_pos	mugineic acid	C12 H20 N2 O8	320.12091	1.053	Full match	No results	No results	9016758.4658	9083325.7886	8877174.94534	9416363.2855	9717872.38154	8851723.51555	8167164.21741	8535271.27476	8456191.04144	9917014.7435	8278212.38284	8432480.77057	1.06134598995556	0.0858950394983	0.100000561902679	0.833333333333333	0.242254701922696
Com_2985_pos	(6aR,9R,9aR)-9-Acetyl-3-[(1E,3E,5S)-3,5-dimethyl-1,3-heptadien-1-yl]-6a-methyl-9,9a-dihydro-6H-furo[2,3-H]isochromene-6,8(6aH)-dione	C23 H26 O5	382.17278	5.265	No match	Invalid mass	No results	196430.270944	242300.539058	264013.57908	219304.235485	246434.808659	242021.118618	290976.053762	264465.175324	239340.315335	199610.809042	261514.829287	273836.529873	0.922052851209603	-0.117078647928	0.282652173001968	0.722222222222222	0.314416765394256
Com_2990_pos	crucigasterin B	C14 H27 N O	225.20857	15.008	Full match	No results	No results	286785.588508	251323.563063	164553.408021	60793.6122876	68740.5514484	68218.0570795	59190.8878732	244250.468523	85603.5360956	71490.4876951	113761.367429	105226.904072	1.32506760900951	0.406065972275	0.596274508465568	0.555555555555556	1.10749609126271
Com_2993_pos	Dubinidine	C15 H17 N O4	275.11479	5.983	Full match	No results	No results	268193.348401	256366.47304	194394.598506	293487.070125	194037.128848	285815.859741	296900.265065	289805.886704	269832.651423	235967.382813	225833.15574	238118.940547	0.958775763950118	-0.0607346540594	0.588314890967689	0.416666666666667	0.20012497302933
Com_2994_pos	malate dianion	C4 H4 O5	132.00741	0.863	Full match	No results	No results	131653.224707	155757.719833	114000.594663	231181.470276	181108.814231	224387.735396	280870.120105	219754.097745	126355.932986	200420.847776	190163.707253	200192.999169	0.85245985700991	-0.23029619677	0.316349565831759	0.638888888888889	0.714072177400894
Com_29_pos	L-Glutamic acid	C5 H9 N O4	147.05273	1.011	Full match	Full match	Full match	125798542.063	123022962.68	119018075.681	129713557.156	114167063.281	118438202.683	125290937.445	124196910.406	129239241.498	127278154.85	130471302.782	123396302.507	0.960895502498844	-0.0575485486166	0.0919035473090118	0.777777777777778	0.162188324400716
Com_3006_pos	Isoxaben	C18 H24 N2 O4	332.17242	5.811	Full match	No results	No results	309265.482527	283307.855969	253574.312348	263578.023588	278003.578199	236824.741537	281752.257545	259785.171362	301922.239237	274952.416363	173102.03135	201493.740743	1.08810813485441	0.12182193698	0.339079117420135	0.611111111111111	0.41379480683409
Com_300_pos	Coumarin	C9 H6 O2	146.03655	6.427	Full match	Full match	No results	7318301.43795	8261821.53836	8262093.08835	8364779.92393	7785769.63379	8370899.20554	8248660.52319	8944569.02691	8940716.27556	8276068.77431	8206435.82197	9366080.74051	0.930383029575441	-0.104103312963	0.0461269394453907	0.722222222222222	0.287055985796074
Com_3012_pos	Hypoxanthine	C5 H4 N4 O	136.0385	1.231	Partial match	Full match	No results	78005.0996483	62339.6881507	80328.6086483	63606.0737475	49442.3511435	52838.0249389	68188.1606914	70949.571842	64368.0056107	48039.4347561	61540.8923582	44868.7596516	1.07991237825721	0.110914259998	0.516218447026692	0.611111111111111	0.366316487851125
Com_3013_pos	N-Acetyl-L-phenylalanine	C11 H13 N O3	207.08902	8.782	Full match	Invalid mass	No results	271528.470283	313249.663961	291869.004424	268832.156098	296445.590291	303204.993236	270284.52186	259757.681524	264855.626599	287937.406561	277635.152476	293288.108803	1.05525073980891	0.077585840732	0.124295825735201	0.777777777777778	0.213474445678688
Com_3015_pos	(3xi)-3-O-(6-Deoxy-alpha-L-mannopyranosyl)-1-O-[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]-beta-D-ribo-hexopyranose	C21 H28 O13	488.15224	6.999	Full match	Invalid mass	No results	149180.03651	162227.138098	151195.200841	147317.921642	128965.333807	135746.722354	124886.4325	111451.437485	123495.831625	127997.29083	107293.935821	118588.487478	1.22546716085809	0.293331824472	0.00100826240260243	1	0.80185966406412
Com_3017_pos	Gonan-3-ol	C17 H28 O	248.21318	11.891	Full match	Invalid mass	No results	191245.15996	233857.61379	218924.969015	291895.089852	254361.162274	311466.225791	255822.296161	250135.915765	262568.299227	246179.540966	173352.309991	239037.419803	1.05231214310572	0.0735627089217	0.643877478126308	0.472222222222222	0.275299859070904
Com_301_pos	Glycol palmitate	C18 H36 O3	300.26514	14.271	Full match	No results	No results	8176524.43809	8237726.72905	8631388.59263	8977006.58649	9291975.79083	9732477.58676	9420936.97683	9933720.79488	10005013.1563	9865894.66277	9277388.89719	10242131.6946	0.903004883829575	-0.14719430446	0.0125173517344233	0.916666666666667	0.414337797062083
Com_3021_pos	(Z)-3-butylidene-7-hydroxyphthalide	C12 H12 O3	204.0781	13.535	Full match	Invalid mass	No results	276369.430797	208892.808264	196538.807334	205735.577078	209019.130846	210058.190405	237990.669923	292029.722279	228664.432733	244453.952095	249063.769542	262393.307249	0.862681580322364	-0.213099942505	0.0354619493455708	0.861111111111111	0.60891896127634
Com_3024_pos	(1R,3R,8S,9R,10S,13S,16S,17R)-6,9,12,17-Tetrahydroxy-16-methyl-8-(2-methyl-2-propanyl)-2,4,14,19-tetraoxahexacyclo[8.7.2.0~1,11~.0~3,7~.0~7,11~.0~13,17~]nonadecane-5,15,18-trione	C20 H24 O11	440.13046	8.501	Full match	Invalid mass	No results	267910.436783	290920.565688	218310.229781	228692.358685	252334.05956	286048.082423	275903.533814	282641.346529	333678.986602	255281.339434	281112.91288	124085.549106	0.994533447934764	-0.00790820260346	0.838439785362547	0.583333333333333	0.139449824852097
Com_3029_pos	Indole-3-pyruvic acid	C11 H9 N O3	203.05537	8.573	No results	Invalid mass	No results	145701.246338	162320.156606	179037.334481	172785.341496	207236.128395	241281.120373	252948.261981	262592.536159	247285.319884	271373.677015	268318.160665	232818.862195	0.721901093471929	-0.470126905603	0.0046145466176042	0.972222222222222	1.34598241916697
Com_3033_pos	6-silylcyclohexa-1,4-diene	C6 H10 Si	110.05568	9.187	Full match	Invalid mass	No results	338432.678034	321598.025914	307820.674184	333557.892648	312217.19985	315472.885462	313092.05556	284778.439099	295497.016596	286293.074776	319447.275095	306980.309673	1.06810918053828	0.0950591247131	0.024574755549115	0.861111111111111	0.261943916099195
Com_3034_pos	(E)-Dacarbazine	C6 H10 N6 O	182.09156	10.783	Full match	No results	No results	220957.492217	239950.792781	213508.05601	275719.289402	242581.221547	238034.09203	262074.92357	246348.042632	259840.864298	219845.839829	236991.48885	249479.856874	0.970276253668775	-0.0435325300044	0.497196446320664	0.638888888888889	0.137039403189335
Com_3039_pos	(2S,4R)-1-Acetoxy-2,4-dimethylpentan-5-ol	C9 H18 O3	174.12521	10.114	Full match	No results	No results	236387.643601	271792.172859	276669.819905	263716.791858	286898.090747	301903.579215	306260.597903	317377.763073	331718.670808	320051.113301	322197.177417	292158.231304	0.866440722114323	-0.206827044679	0.00592690912250436	0.972222222222222	0.577978929622308
Com_3045_pos	Camazepam	C19 H18 Cl N3 O3	371.10509	1.299	Full match	No results	No results	271643.182888	310733.414996	246546.766319	257257.026474	199991.191525	217333.045295	229303.309055	241830.82447	186705.823651	152837.222456	187874.109302	215414.659195	1.23850642583035	0.30860135384	0.0454324125949435	0.861111111111111	0.85639439817742
Com_3054_pos	Quercetin	C15 H10 O7	302.04148	8.603	Full match	Full match	Not the top hit	285840.059188	304196.904702	267720.811207	332290.85421	303732.302035	312949.066208	294133.339662	323619.117527	289975.351651	278653.741652	321104.007025	304794.208858	0.996937686483086	-0.00442476299343	0.921755614263711	0.472222222222222	0.063720378281601
Com_3056_pos	Methyl undecenate	C12 H22 O2	198.16153	13.902	Full match	No results	No results	288793.768368	252754.393503	235579.067098	301083.643657	290781.820132	243453.04294	218277.904718	273906.738263	245334.712448	286660.075161	266425.166221	267571.987487	1.03482862722164	0.0493918700161	0.579156421016047	0.611111111111111	0.132535095026582
Com_3065_pos	Alanine glutamate	C8 H14 N2 O5	218.09125	8.885	Full match	No results	No results	171448.316225	198621.787715	216347.649257	235041.791012	247961.426215	259154.357615	253620.979672	258645.651532	265917.74488	274017.244581	271791.660507	260906.554596	0.838270847189033	-0.254511637641	0.0309832614446918	0.944444444444444	0.751693621254968
Com_3066_pos	(+/-)-Camphor	C10 H16 O	152.11978	13.945	Full match	No results	No results	299616.275726	333886.941565	269111.341316	308706.863178	291450.085897	267406.028686	151780.615269	229775.317202	216291.433727	235349.512397	197300.417304	200082.870585	1.43849022158851	0.524555414116	0.00117063916320673	1	1.46548633921747
Com_3073_pos	3-(2,6-Dibutyl-3-fluoro-4-methylbenzyl)-1-benzofuran	C24 H29 F O	352.22115	11.618	Full match	No results	No results	209270.044242	224022.834299	236697.024165	252319.322433	263952.262798	288706.706597	289884.32303	318424.881782	301377.425741	304576.735101	292058.870916	301422.444457	0.815916213176771	-0.293507086123	0.00587603333507386	1	0.832097605749646
Com_3074_pos	¦Á-Linolenic acid ¦Á-ÑÇÂéËá	C18 H30 O2	278.22346	11.882	Partial match	No results	Full match	250501.70386	263631.558424	265719.969728	273023.250704	269040.188508	292347.56579	283320.395155	244822.384834	302120.108537	294411.696277	307728.995077	283885.344022	0.940555063039126	-0.0884156887804	0.165759088582003	0.777777777777778	0.243656185595602
Com_3077_pos	2-Amino-3-oxo-3H-phenoxazine-8-carboxylic acid	C13 H8 N2 O4	256.04912	9.941	Full match	Invalid mass	No results	281147.843067	293743.369291	267942.519359	271348.651791	274057.839514	292843.788395	254562.025533	252874.929984	292462.453594	244211.189845	242961.160756	215856.966713	1.11853874495817	0.16161523064	0.0335535857957023	0.888888888888889	0.456312957687038
Com_3078_pos	Pizotifen	C19 H21 N S	295.14084	7.364	Full match	No results	No results	285573.747019	288776.072814	238215.253576	269801.383452	252798.996201	262016.078457	242728.625405	258881.536031	278250.604414	284484.742382	313655.847272	280716.492068	0.962901275739526	-0.0545402057514	0.447989509705133	0.583333333333333	0.148016692179226
Com_3086_pos	(1'R,2S,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-21',24'-Dihydroxy-6-isopropyl-5,11',13',22'-tetramethyl-2'-oxo-5,6-dihydrospiro[pyran-2,6'-[3,7,19]trioxatetracyclo[15.6.1.1~4,8~.0~20,24~]pentacosa[10,14,16,22]tetraen]-12'-yl 2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranoside	C40 H58 O11	714.39736	11.893	Full match	No results	No results	175194.040458	168941.57137	130305.330724	136640.328682	126689.71292	145138.335141	140834.423067	189737.743292	173828.917874	178524.020416	169632.365576	200518.808293	0.838409654937364	-0.254272764164	0.0378115367611443	0.861111111111111	0.713755393879128
Com_3093_pos	2-Methyl-2-propanyl {1-[4-(methylamino)-3-nitrobenzoyl]-3-piperidinyl}carbamate	C18 H26 N4 O5	378.19001	13.942	Full match	Invalid mass	No results	329860.279585	246462.886165	231840.178055	218407.885901	239872.784211	239975.438624	167756.438825	141953.976981	193012.184222	161963.122554	124070.480846	161781.373578	1.58480789079998	0.664307968574	0.000305876199831014	1	1.82302847457672
Com_3099_pos	N-Acetylnorvaline	C7 H13 N O3	159.08923	6.495	Full match	Invalid mass	No results	291332.130828	277034.410794	196440.792168	273206.87134	277124.711589	241369.454366	295779.486041	304337.06692	304934.86236	269352.696847	281663.706539	290794.965378	0.891030701017707	-0.166452953328	0.0977862192528423	0.833333333333333	0.48846463545097
Com_309_pos	({[(Z)-(4-Hydroxy-1-{[4,5,6-trihydroxy-3-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]sulfanyl}butylidene)amino]oxy}sulfonyl)oxidanide	C10 H18 N O10 S2	376.03951	1.221	Full match	No match	No results	7523507.81757	6359560.70127	5900409.22994	6354763.11327	6731968.74131	7355539.77945	6249450.5536	7622550.56491	6869712.72594	7501198.53027	6678599.83663	6619193.25962	0.96834535973206	-0.0464064193791	0.515661258371629	0.611111111111111	0.132226130057249
Com_3101_pos	Union carbide UC 21149	C7 H14 N2 O2 S	190.07775	13.562	Full match	No results	No results	241399.152198	164144.120736	232474.075131	187954.202582	192775.928598	212954.929519	165737.843098	182184.511945	230619.255498	213080.230389	198376.193682	220067.489441	1.01788075462106	0.0255685586696	0.846584390890324	0.472222222222222	0.0735422873164849
Com_3104_pos	3-(Tritylsulfanyl)-N-[3-(tritylsulfanyl)propyl]-1-propanamine	C44 H43 N S2	649.28227	5.114	Full match	No results	No results	162146.911433	296498.058721	262975.028688	299989.648145	272808.526185	175230.642997	175494.558308	121343.553131	143962.899934	155904.058224	161615.159707	306918.688227	1.37964243699933	0.464294411055	0.0755252558015325	0.777777777777778	1.34993531819327
Com_3110_pos	(2S)-5-{[(2S,3R,4S,5S,6R)-3-{[(2R,3R,4S,5S,6S)-6-Carboxy-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-6-hydroxy-2-indolinecarboxylic acid (non-preferred name)	C21 H27 N O15	533.13696	6.632	Full match	No results	No results	258246.241448	248607.436807	215885.162953	246888.445482	237853.988298	304659.142907	213549.869973	221793.949856	287356.71282	236439.249616	184546.9913	201292.117257	1.12428561385884	0.169008584806	0.150094141788235	0.805555555555556	0.484099965908097
Com_3121_pos	isonixin	C14 H14 N2 O2	242.10478	7.518	Full match	Invalid mass	No results	258935.412612	244217.338863	250879.287022	249022.264526	227945.055912	278166.76718	272440.216092	275117.153933	275347.583464	233677.417832	278528.179779	271557.990868	0.939313919886942	-0.0903207059355	0.131866018185296	0.75	0.247778550975227
Com_3123_pos	4-[1-(3,5-Dihydroxy-6-isobutyryl-11,11-dimethyl-9-phenyl-10-oxatricyclo[7.2.1.0~2,7~]dodeca-2,4,6-trien-4-yl)-2-methylpropyl]-5-hydroxy-2,2,6,6-tetramethyl-4-cyclohexene-1,3-dione	C37 H46 O7	602.32615	14.384	Full match	No results	No results	31454.9222165	27502.9967861	31484.8688443	37347.4731132	33461.202858	46000.6580785	46316.7432921	45271.5605997	32926.1275015	43981.0870019	31674.4885941	48986.8218604	0.831813933631422	-0.265667243261	0.112251640562402	0.777777777777778	0.742802890465961
Com_3125_pos	4,4-Difluoropregn-5-ene-3,20-dione	C21 H28 F2 O2	350.20402	0.949	Full match	No results	No results	276567.949182	242026.776064	225759.987148	321737.569479	264204.036931	277794.250441	205544.07084	249315.573673	229039.53562	281757.425037	195345.300232	264280.741757	1.12826082072239	0.174100614959	0.142882722517455	0.694444444444444	0.49155124595148
Com_312_pos	Pivampicillin	C22 H29 N3 O6 S	463.17896	1.085	Full match	No results	No results	9521370.33219	9041220.98513	9458418.90643	9808110.81814	9094772.29349	9304099.07321	9362820.81431	9000973.86116	9956795.44892	9280131.78872	8783215.87606	9433918.95323	1.00734775016681	0.0105618073117	0.72851678517398	0.611111111111111	0.0306197780814319
Com_3142_pos	p-t-Butylbenzaldehyde	C11 H14 O	162.10409	11.888	Full match	No results	No results	160249.483088	174321.625908	186845.076996	181984.997158	195367.423696	201821.235067	204875.128115	185472.44361	222373.464809	183577.137961	196461.956497	182275.838357	0.936643533153079	-0.0944280019662	0.187785628118527	0.722222222222222	0.270633487804501
Com_3144_pos	Methomidate	C13 H14 N2 O2	230.10486	7.073	Full match	No results	No results	289218.857905	304813.737571	274536.937292	256168.133264	262530.531519	299116.00288	216368.207854	220072.554406	212465.194483	208163.184833	207257.603153	216837.231418	1.31629067927953	0.396478117681	9.60274773424215e-05	1	1.07949530793388
Com_3151_pos	5-Benzyl-2,2-dimethyl-5-(4-vinylbenzyl)-1,3-dioxane-4,6-dione	C22 H22 O4	350.15282	13.985	Full match	No results	No results	133517.61307	147926.004598	160361.093169	219848.88026	272068.115491	269180.221569	283237.711048	118544.44992	302807.775105	121085.097172	306131.530843	299458.048461	0.840446914994077	-0.25077139725	0.580445190901378	0.666666666666667	0.661016755854017
Com_3152_pos	4-[(1-Hydroxy-2-oxo-3-azepanyl)amino]-4-oxo-2-butanyl N~6~-hydroxy-N~6~-[(2E)-2-octadecenoyl]-N~2~-{[(2E)-2-(6-oxo-2,4-cyclohexadien-1-ylidene)-1,3-oxazolidin-4-yl]carbonyl}lysinate	C44 H69 N5 O10	827.50622	9.885	Full match	No results	No results	320512.419348	255800.865449	216053.128937	222716.476066	217766.091798	254655.36399	230396.568633	209414.329081	230153.997256	245209.305769	216921.581907	188990.779271	1.12597038564189	0.171168883325	0.157430358738011	0.722222222222222	0.454848475254328
Com_3153_pos	3-Methoxycinnamic acid	C10 H10 O3	160.0521	8.332	No match	Invalid mass	No results	229724.558597	229520.893407	230396.303595	249816.147342	240276.848029	256822.057425	214711.7886	215557.771978	184116.775618	183119.321552	219503.498938	201947.455073	1.17851348812325	0.236968270372	0.00250866817559889	1	0.661475016636372
Com_3155_pos	Serinolamide A	C23 H45 N O3	383.33856	15.314	Full match	No results	No results	255554.970671	290531.567618	279549.090909	243597.850776	281581.098844	294364.805926	309495.001894	311934.39219	221527.222411	292463.766162	294537.633595	287780.630607	0.957758846348553	-0.0622656487104	0.532847704025008	0.75	0.157176000166513
Com_3165_pos	Alfentanil	C21 H32 N6 O3	416.25244	14.602	Full match	Not the top hit	No results	137578.397234	194934.448838	201978.619129	198653.077362	199648.086658	228568.03594	216707.49582	259241.121689	249785.698044	284078.88469	232052.825931	250973.597509	0.777954072719342	-0.362243108077	0.0122648858968087	0.972222222222222	1.03380585794446
Com_3176_pos	Gabapentin	C9 H17 N O2	171.12557	8.57	Full match	No results	No results	230525.744288	246035.875606	253610.102226	203358.466756	204811.14748	192211.450013	170141.979893	222596.531341	224241.97307	155639.880992	209864.051558	187869.701234	1.13688050975778	0.185080629746	0.118549290471393	0.75	0.53264137665089
Com_3177_pos	Quercetin 3-O-sophoroside	C27 H30 O17	626.14563	7.606	Full match	Invalid mass	No results	266926.799801	255441.41861	272921.242143	290418.25077	287591.055934	294775.913045	202350.073892	280113.57917	254168.284741	244960.149097	282420.872476	260696.778148	1.09402769540372	0.12964926054	0.127843247620528	0.805555555555556	0.38168786619294
Com_3179_pos	1,3-Dibenzyltetramethyldisiloxane	C18 H26 O Si2	314.15324	14.837	Full match	Invalid mass	No results	271190.164206	196875.049628	187695.195192	199691.663739	172807.674935	123388.92944	264258.41301	221960.077135	200550.412429	198144.653635	138589.204372	230298.521831	0.918525681298169	-0.122608036301	0.514709241371609	0.694444444444445	0.482168072029016
Com_317_pos	Adipic acid	C6 H10 O4	146.05764	1.115	Full match	No results	No results	9178881.23436	8421423.6421	9135969.99665	9130601.74241	2139418.88254	8823595.53812	8129613.95055	3037937.29958	8127998.60608	8487335.25249	9684703.58605	9147354.75799	1.00461113041267	0.00663716429738	0.906626174945069	0.555555555555556	0.179326885174449
Com_3181_pos	(3S,5R,8S,8aS)-3-Butyl-5-propyloctahydro-8-indolizinol	C15 H29 N O	239.22414	15.006	Full match	No results	No results	259335.502305	163390.873242	132557.623485	60601.7499538	69388.6604361	62112.4994633	52619.8873782	126864.638371	82906.2128454	85521.0935252	113570.829023	105952.287497	1.31713231741676	0.397400284161	0.586397709196284	0.583333333333333	0.924684310196645
Com_3183_pos	2-METHYLTHIOETHANOL	C3 H8 O S	92.02928	0.525	Full match	No results	No results	106488.619523	137485.467484	152850.267499	153630.098901	58951.9092959	140873.36867	149484.098694	152519.802866	112518.207462	152117.73769	161901.096332	144289.266371	0.859594137874493	-0.218272450754	0.269926090923041	0.666666666666667	0.765107508427049
Com_318_pos	.alpha.-Aminoadipic acid	C6 H11 N O4	161.0684	1.185	Full match	No results	No results	5323475.93525	6155469.28206	5712096.68115	5462105.5489	5940105.85498	6034130.1139	7668055.61836	8173234.71782	8872046.82171	7484365.43634	9632962.14866	9074958.45409	0.680227079869917	-0.555911653945	3.91320546033999e-05	1	1.51264522834838
Com_3196_pos	3-Phenylpropanoic acid	C9 H10 O2	150.06788	1.47	Full match	No results	No results	204375.800966	277629.247242	211808.233145	310974.398559	223231.041691	258894.857388	292731.972843	271129.443476	159677.040998	214544.907626	233017.253365	245327.120727	1.04976310334336	0.0700637962801	0.630639487721821	0.527777777777778	0.250042435530776
Com_3202_pos	Formiminoglutamic Acid	C6 H10 N2 O4	174.06377	1.158	Full match	No results	No results	226495.522082	269576.734746	233003.977929	255140.842536	202700.310969	291804.942099	277617.11086	242588.52371	239180.92427	274984.97977	246227.826728	268836.01806	0.954362050980195	-0.0673914176874	0.415173742455433	0.638888888888889	0.214987968751074
Com_320_pos	2,2,6,6-Tetramethyl-4-piperidinol	C9 H19 N O	157.14639	11.599	Partial match	Full match	No results	6049115.25571	6691082.95382	6571186.96998	6751818.55673	6784251.22403	6701550.41805	7275064.81448	7582648.34224	8059384.47672	7725077.32856	8114126.72075	7625804.07717	0.852678090620356	-0.229926907529	6.31724189073228e-05	1	0.63081436891719
Com_323_pos	Phenylacetylene	C8 H6	102.04679	3.391	Full match	Invalid mass	No results	215314.413131	217987.584283	245525.227734	221322.848045	222740.637496	211717.8953	159155.737325	180359.447045	184791.200362	167344.480618	177459.193055	186748.150245	1.26400362762288	0.338000603979	3.85609593811343e-05	1	0.928273193520538
Com_3249_pos	1-(4-Fluorophenyl)-4,8-dimesityl-6,6-dimethyl-4,8-diazaspiro[2.5]octane-5,7-dione	C32 H35 F N2 O2	498.26659	8.461	Full match	No results	No results	260896.665166	213750.786618	254465.19831	243775.198735	243741.745261	270392.012692	268802.865442	294815.400659	301755.42177	258543.174603	256041.315913	248088.912447	0.913377515401132	-0.130716819533	0.0806668771803716	0.777777777777778	0.358437060345815
Com_3254_pos	Methyl (3beta,5xi,9xi,13xi,18xi)-27-{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-3-hydroxylup-20(29)-en-28-oate	C40 H56 O7	648.40504	10.865	Full match	No results	No results	264604.379985	274085.716584	251815.906847	264982.299547	208872.328241	212811.838943	272171.661255	235027.027748	213822.220658	292548.571434	209268.024075	233344.347025	1.014414832818	0.0206477458941	0.830285913697625	0.5	0.122992597206288
Com_325_pos	Formylkynurenine	C11 H12 N2 O4	236.07907	3.767	Full match	Invalid mass	No results	7798104.4438	8649697.48347	8726765.54146	8955438.04355	8021735.17619	9231805.09167	9131991.00914	8024806.16125	7702647.22189	8195531.48887	7354695.99745	7605941.4366	1.07014244393446	0.0978028428696	0.125851508669042	0.75	0.276618696673192
Com_3262_pos	N-[(1E,3S)-5-Phenyl-1-(phenylsulfonyl)-1-penten-3-yl]prolinamide	C22 H26 N2 O3 S	398.1675	5.926	Full match	No results	No results	218413.818445	289821.795963	227475.6821	272602.176639	210237.049173	267894.036951	256162.604258	237420.27355	212376.976135	221309.567981	237437.949834	210441.400419	1.08093363376081	0.112277948435	0.280864718438226	0.638888888888889	0.294358353796002
Com_3264_pos	2-Amino-4-hydroxy-7,8-dihydro-6-pteridinecarboxamide	C7 H8 N6 O2	208.07051	8.939	Full match	No results	No results	146205.442824	172390.167668	153716.947851	217203.843848	205460.902397	230302.180522	243100.717606	258639.128824	243748.022314	259984.299544	271720.925576	285891.726537	0.719909419132684	-0.474112700539	0.00554216266892747	1	1.36515657746561
Com_3266_pos	LysoPC(18:3(9Z,12Z,15Z))	C26 H48 N O7 P	517.31584	14.092	Full match	No results	No results	28510.2859563	27132.9627842	27025.6736439	23856.8573496	22075.5121003	21925.3194204	19794.6303361	21516.017701	19487.5598633	18254.5512344	17885.680248	18828.1338358	1.3002597128833	0.378799814843	0.00131468269178781	1	1.03011330214703
Com_326_pos	(3S)-7-Hydroxy-1-methyl-4,9-dihydro-3H-beta-carboline-3-carboxylic acid	C13 H12 N2 O3	244.08404	9.954	Full match	Invalid mass	No results	7498289.37328	9711842.25658	9288234.76051	7494626.50725	8828282.4065	9195924.5831	8678675.32392	8738641.74455	8109852.35413	7980745.30814	8049718.84519	7908958.04537	1.05156223993451	0.0725342429251	0.386216607611525	0.666666666666667	0.183874438526105
Com_3276_pos	Glycerol 3-phosphate	C3 H9 O6 P	172.01334	1.346	Full match	No results	No results	229960.057102	227055.939633	232768.47841	197905.700078	251487.756837	246891.512411	211386.61198	276558.395906	219415.944344	213660.99612	218615.765667	266812.912075	0.985508782716652	-0.0210593664646	0.85444715182908	0.555555555555556	0.0470810883233543
Com_3279_pos	p-Xylene	C8 H10	106.07802	13.947	Full match	No results	No results	251364.30428	285190.275386	245786.637739	263836.571498	245717.428742	282132.762705	211246.767428	203968.404113	215605.988329	218966.067783	204361.742468	221963.119957	1.23345589512736	0.302706129891	0.00019330336663502	1	0.826477538020546
Com_327_pos	1-Linoleoyl glycerol	C21 H38 O4	354.27544	14.745	Partial match	Full match	No results	230071.125027	153401.973012	222855.318343	245934.73134	267671.484449	270444.477266	181919.86731	212920.020492	188698.329369	141733.721161	170863.16283	148206.48259	1.33134515666971	0.412884644324	0.0264867700545938	0.888888888888889	1.11412664984296
Com_3286_pos	5-(Dimethylsulfamoyl)-N-phenyl-2-(1-pyrrolidinyl)benzamide	C19 H23 N3 O3 S	373.14714	1.107	Full match	No results	No results	25073.2877023	29881.8535332	18881.2612506	28197.339326	21467.6682504	15303.8031443	36788.3561636	26705.1752813	24642.722024	33846.9308297	23593.027376	19849.993087	0.839076332596978	-0.25312603315	0.231739018143821	0.666666666666667	0.740629953114691
Com_3287_pos	[(1S,1aR,1bS,4aR,7aS,7bR,8R,9aS)-3-(Acetoxymethyl)-4a,7b-dihydroxy-1,6,8-trimethyl-5-oxo-9a-(2-phenylacetoxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-1-yl]methyl 2-methylbutanoate	C35 H44 O9	608.29921	8.91	Full match	No results	No results	150837.670625	181740.765122	182677.605052	234647.851633	241851.233604	234833.183846	192828.087979	260010.228407	238153.968065	286979.040473	242796.928972	282341.718955	0.816033644933835	-0.293299459384	0.0606113374523134	0.888888888888889	0.855108715508159
Com_328_pos	Maculosine	C17 H17 N O6	331.10436	5.984	Full match	No results	No results	8047710.40318	8682643.99711	8584909.96865	8627622.39837	7725622.84295	8475618.02597	8150633.33181	8029040.01215	7600759.8283	7790956.1122	7653435.0266	7732592.32324	1.06786384836176	0.0947277164873	0.0187705797105463	0.861111111111111	0.257596527842273
Com_3292_pos	(4E,6E,9Z)-5,8-Dimethyl-4-[(trimethylsilyl)methylene]-6,9-tetradecadien-1-ol	C20 H38 O Si	322.26807	0.528	Full match	No results	No results	130208.524373	120955.803068	131095.26551	157155.226687	81216.6064803	105533.309523	149305.526686	151088.476171	144608.734359	131914.01093	264679.402624	134700.97573	0.743794809931052	-0.427023413774	0.0709058054460283	0.861111111111111	1.13071779454264
Com_3300_pos	landomycin P	C37 H42 O12	678.26781	8.154	Full match	No results	No results	173067.312509	170334.628053	150039.448108	158455.493297	157252.844555	133539.405278	137012.243116	194119.361696	184633.991023	286473.751622	144975.84887	173867.727376	0.8408736872793	-0.250038994076	0.243507113286591	0.722222222222222	0.594228559058506
Com_3301_pos	epsilon-Caprolactone	C6 H10 O2	114.06784	6.594	Full match	No results	No results	70979.6621707	56826.3493095	63450.8084779	56612.4979809	56745.5509052	65388.4666443	59642.4360304	54685.2856512	55174.2696277	58591.4552609	62526.6842977	55949.3778313	1.0676165277126	0.0943935450478	0.193806215902425	0.75	0.250334727174307
Com_3309_pos	tert-Butyl (2-oxo-2-((6-(6-(pyridin-2-yl)-1,4-dihydro-1,2,4,5-tetrazin-3-yl)pyridin-3-yl)amino)ethyl)carbamate	C19 H22 N8 O3	410.17973	11.896	Full match	No results	No results	196333.334147	190511.991179	211801.913049	207566.49094	203916.905394	240210.469628	251756.837795	219423.582547	245495.318182	203179.648974	270278.437151	280352.013218	0.850291156935364	-0.233971161	0.0276239879343785	0.861111111111111	0.632361309128976
Com_3311_pos	2,2-Difluoro-3-phenyl-5-hexen-3-ol	C12 H14 F2 O	212.10201	9.996	Full match	No results	No results	94833.6232781	106964.864644	103887.719706	93664.7733144	84642.7433827	103950.369557	120534.77116	132348.300433	129277.367802	133488.854578	137151.105768	131589.767822	0.749555665274167	-0.415892471907	0.000140758378369074	1	1.1503047380344
Com_3323_pos	GABAZINE FREE BASE	C15 H17 N3 O3	287.12592	6.766	Full match	Invalid mass	No results	277814.162453	290762.686798	277250.70594	279997.363176	242889.020848	260249.784215	273466.056942	265238.478895	251021.004427	257242.389989	252485.505211	242365.560936	1.05652072469821	0.0793210674395	0.122541013826877	0.805555555555556	0.217828313512064
Com_3326_pos	cis-Cyclooctene	C8 H14	110.10931	13.9	Full match	No results	No results	246333.823102	222681.705351	212255.367462	238402.785068	249630.786332	258917.130596	239031.132306	250089.742792	291466.512372	241905.883878	256685.044476	265448.192211	0.924638798105255	-0.113038195152	0.0959471306937622	0.777777777777778	0.311872931165482
Com_3327_pos	Ulodesine	C12 H16 N4 O3	264.1213	5.996	Full match	No results	No results	285046.477617	278700.249951	290063.417592	290259.858054	258599.455506	261828.497291	250413.629192	240489.083702	267056.265571	259095.538046	248339.556338	253764.598354	1.09567090493115	0.131814536328	0.00617289765707962	0.916666666666667	0.359991712978636
Com_3331_pos	3,9-Dodecadiyne	C12 H18	162.14048	13.937	Full match	No results	No results	296962.17218	268754.661215	264457.143036	287574.638238	221723.64063	194439.808094	202136.480637	205563.488764	162556.803946	166915.425291	216062.597498	238087.048209	1.28757150779549	0.364652557404	0.0197748838402981	0.861111111111111	0.997813293712831
Com_333_pos	2,3-Dehydro-2-deoxy-N-acetylneuraminic acid	C11 H17 N O8	291.0943	1.055	Full match	No results	No results	5185771.0626	2948661.56262	5258500.1765	6616923.3711	5572070.67196	4516000.25858	5184134.7471	5407389.4386	6526659.26286	6594385.94481	5424991.47325	5034850.27369	0.880766855454817	-0.183167915688	0.260466649136875	0.611111111111111	0.594633974970331
Com_3344_pos	5-Nitro-2-(3-phenylpropylamino)benzoic acid	C16 H16 N2 O4	300.10982	10.933	Full match	No results	No results	100329.071469	113650.355765	110562.210331	107877.228542	49994.9937589	129654.788547	108506.823314	100965.214443	106676.092123	106944.148313	103627.832415	115146.459314	0.953576143539114	-0.0685799518183	0.557829020251207	0.555555555555556	0.346831917777587
Com_3360_pos	Allyl 1-({[dimethyl(2-methyl-2-propanyl)silyl]oxy}methyl)-2-oxocyclohexanecarboxylate	C17 H30 O4 Si	326.19279	7.61	Full match	Invalid mass	No results	246198.958181	253313.391912	244198.033807	241774.184356	225970.51233	242161.769301	246391.225596	265371.510597	252478.361915	263905.058714	234961.203911	224382.804812	0.977227872531454	-0.0332330820912	0.501692680453999	0.638888888888889	0.0946551132755282
Com_3366_pos	Panthenol	C9 H19 N O4	205.13093	9.907	Full match	No results	No results	292425.498601	252211.217516	247033.993479	230943.821788	202966.470539	221275.011281	208054.837624	199226.345378	226898.217442	184534.432751	176809.579728	165307.573299	1.24639678848761	0.317763421215	0.0103540195225717	0.916666666666667	0.876318882939641
Com_3369_pos	2-[2-(4-Fluorophenyl)-4-penten-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane	C17 H24 B F O2	290.18489	13.375	Full match	No results	No results	75518.4899883	71732.2482454	104898.693839	105909.48669	73773.0890281	70908.1578805	132172.973676	136251.824965	122181.804828	146328.022676	119545.232022	129238.812217	0.639847549283255	-0.644199886794	0.00119297756085578	1	1.82038288417492
Com_3379_pos	Bendazac	C16 H14 N2 O3	282.09941	10.936	Full match	Invalid mass	No results	95742.8661202	106981.85615	102436.432128	101170.760211	44438.2244638	123396.830189	103322.391465	95128.3074956	101892.593622	103471.797731	99489.1296221	111338.704633	0.934147203703512	-0.098278185938	0.482930902317819	0.527777777777778	0.448143653579758
Com_3388_pos	(7aS,10aR,10bR)-Octahydro-1H,5H-[1,3]oxazino[5,4,3-ij]quinoline	C11 H19 N O	181.14632	9.617	Full match	Invalid mass	No results	202395.86968	205567.235755	159511.810839	161855.31213	158412.511529	197459.754404	160223.304849	225208.90511	200090.146915	233280.762682	168570.843798	224833.096333	0.895228653937395	-0.159671880924	0.233477366957624	0.75	0.427560772516858
Com_3393_pos	Pidotimod	C9 H12 N2 O4 S	244.05098	6.171	Full match	No results	No results	284762.510323	258074.591985	260676.438269	284916.879624	240848.217533	181314.056986	234222.630878	231367.257955	198063.432623	253879.366551	237461.570088	181272.116541	1.13045776156082	0.176907088219	0.202056970230424	0.833333333333333	0.489743859490583
Com_3396_pos	(+)-syringaresinol	C22 H26 O8	418.16144	9.93	Full match	No results	No results	244580.595625	237234.829647	252174.817907	229737.974193	246915.68729	267814.40543	225934.799283	238679.896336	234210.517074	219378.198403	219938.193246	208461.846065	1.0979166209957	0.134768496016	0.00998175269076235	0.916666666666667	0.369557465390188
Com_3398_pos	Cyanopyrazine	C5 H3 N3	105.03306	0.865	Full match	No results	No results	169773.030346	180236.498213	231330.88416	186983.413559	207720.525448	202959.429162	278319.60778	124977.800385	205064.293558	215332.981844	195816.155615	187701.392624	0.97663339537589	-0.0341109840025	0.98707804783286	0.583333333333333	0.0680090976471134
Com_3399_pos	Fluindione	C15 H9 F O2	240.05846	15.16	Full match	No results	No results	73518.0758271	74310.8984868	62868.5113487	71188.3258823	77329.5910293	98207.8864348	76982.9616703	106303.189892	87379.3464814	87612.7894385	74068.5725252	73565.0851672	0.904155937356123	-0.145356483033	0.250229760195077	0.722222222222222	0.408069307276894
Com_339_pos	gamma-Aminobutyric acid	C4 H9 N O2	103.06314	0.985	Full match	Invalid mass	No results	8386878.90421	8661070.5207	8599626.28294	8613413.91806	8371771.10121	8031470.72713	7985619.21844	8481837.68327	8377754.63524	8056161.08226	8466023.39002	7870657.82476	1.02896494701168	0.0411938358434	0.135483159420521	0.75	0.114736299388698
Com_3401_pos	Piperidine	C5 H11 N	85.089	8.418	Full match	No results	No results	231551.966081	209875.439272	187645.812026	220689.57424	173775.805891	234316.005074	229798.130389	231995.198357	215134.51821	214546.221071	224544.849683	201300.327022	0.95485935365645	-0.0666398483625	0.374529824966251	0.583333333333333	0.201906427017377
Com_3411_pos	Midodrine	C12 H18 N2 O4	254.12588	5.71	Full match	No results	No results	260894.957682	269204.623109	272908.933988	226082.262204	231990.755837	260624.705889	258572.876326	270136.277358	253862.456461	235107.764367	219588.707726	255982.086964	1.01905646494734	0.0272339920755	0.685879586325284	0.638888888888889	0.0894846055314113
Com_3413_pos	N-[3-(1-Piperidinyl)propyl]-2-[3-(trifluoromethyl)phenyl]-4-quinolinamine	C24 H26 F3 N3	413.20643	11.897	Full match	No results	No results	30513.6756513	31128.5319693	34829.4069345	39511.7015808	30499.2365603	38532.4149017	45842.3423244	109586.077408	59129.0650053	70887.5806262	50906.4214646	57969.5516931	0.519918917759367	-0.94364144484	0.0032140302586605	1	2.43849056123154
Com_3416_pos	Indene	C9 H8	116.06235	11.886	Full match	No results	No results	195335.87007	188099.81933	202845.429839	204305.80291	185729.974983	234966.530976	246651.202134	229951.643776	228231.792552	224365.535438	258905.193967	234049.671573	0.851723894031248	-0.231542271561	0.00382463630697657	0.888888888888889	0.643685220420364
Com_3417_pos	2-(benzothiazol-6-ylamino)-4-(indan-5-ylamino)pyrimidine	C20 H17 N5 S	359.12038	1.103	Full match	No results	No results	122289.083683	164960.855899	95768.7376989	154224.56579	131225.98254	122966.679652	148984.562677	139712.769805	211051.050974	227038.628316	151012.129167	163840.44018	0.759798225421394	-0.396311752427	0.0375298579461544	0.805555555555556	1.0779496816708
Com_3421_pos	Dimethyl 7-[3-(3,5-dimethylphenoxy)-1-propyn-1-yl]-1,3-dimethyl-8,10-dihydroindeno[5,6-c]chromene-9,9(6H)-dicarboxylate	C33 H32 O6	524.22224	7.435	Full match	No results	No results	237780.444447	177389.925068	173123.598951	183624.362419	136365.338018	167477.701038	180163.407528	278718.392681	190518.969299	198581.997453	184185.575184	148907.801692	0.910831512053185	-0.134743889605	0.444101771982307	0.722222222222222	0.403694429094943
Com_3422_pos	N-[1-(Dihydroxyboryl)-3-methoxypropyl]-N~2~-(2-pyridinylcarbonyl)lysinamide	C16 H27 B N4 O5	366.20676	13.75	Full match	Invalid mass	No results	122938.167184	115435.695056	94557.7497576	124263.926553	128942.92308	159427.723836	146129.868611	177441.078165	162561.427582	143779.298997	114346.029351	149143.238633	0.834525856161702	-0.260971345505	0.073083737205285	0.777777777777778	0.73222627735835
Com_3424_pos	1-[2-(1,3-Pentadiyn-1-yl)phenyl]-3-(trimethylsilyl)-2-propyn-1-one	C17 H16 O Si	264.09643	11.373	Full match	Invalid mass	No results	117822.480933	147359.047258	142744.308021	171993.015942	152090.931867	156580.520412	188516.028612	199779.905083	204849.221276	192558.345519	224469.750959	191983.310464	0.739163543739245	-0.436034491493	0.000919079929711758	1	1.21719721618254
Com_3430_pos	Thiobenzamide	C7 H7 N S	137.02984	0.862	Full match	No results	No results	247783.253204	227847.245291	182961.470374	218317.735299	237792.893066	222193.314337	144789.814868	231787.797827	242258.198138	222416.882652	262347.664272	187287.618442	1.03564053288921	0.0505233356403	0.633265936774203	0.527777777777778	0.19374152127095
Com_3431_pos	Palmitoyl ethanolamide	C18 H37 N O2	299.28127	14.783	Partial match	Full match	No results	190779.872022	193592.466178	213404.379718	211209.944816	193406.295633	180290.435404	202760.520972	222422.413659	201082.719438	231257.835665	208196.679503	161977.4586	0.96333442938608	-0.0538913665395	0.581053395433222	0.666666666666667	0.137090978294444
Com_343_pos	N-Acetyl-D-glucosaminitol	C8 H17 N O6	223.10501	0.98	Full match	Invalid mass	No results	7636807.84676	7306846.07559	7021253.95145	7506149.11447	6950626.47436	7367968.55956	7583105.1804	7192335.45331	7286820.88558	7428293.15084	7070521.03493	7338052.13281	0.997506196112043	-0.00360229207633	0.879932358417165	0.5	0.0163610573528698
Com_3441_pos	Methylarsonic acid	C H5 As O3	139.94483	0.875	Full match	No results	No results	230593.78404	175987.116856	228599.745159	215568.729702	152125.886286	172332.691644	272803.725386	254483.078951	203096.91836	202840.003852	197481.231717	212482.894164	0.874939385106035	-0.192745022898	0.158073352718346	0.666666666666667	0.56766520267027
Com_3443_pos	N-{4-[(2-Chlorobenzyl)oxy]phenyl}-6-ethoxy-2-methyl-4-quinolinamine	C25 H23 Cl N2 O2	418.14394	5.578	Full match	No results	No results	224807.876634	228926.52426	196578.651033	211691.054003	216670.337026	197639.889158	198730.608298	206553.516923	196240.074206	173243.749215	179761.69182	204146.551448	1.10152805505573	0.139506239818	0.0328455926826903	0.833333333333333	0.385477314651298
Com_3446_pos	Keracyanin	C27 H31 O15	595.16708	5.492	Full match	No results	No results	105749.797288	119959.986763	136447.622804	121729.857821	110947.996766	118005.207505	272344.46763	223709.772163	206396.536185	191134.32372	195057.18499	224152.028354	0.542994787428055	-0.880989746191	6.41121676987771e-06	1	2.39982745739714
Com_3448_pos	sinapyl aldehyde	C11 H12 O4	208.07309	8.722	Full match	No results	No results	37780.6016954	30925.5840725	32487.0313366	34228.2150342	31906.9150842	43671.7062462	42880.9957312	42499.1440537	49357.7606215	45270.1020293	43956.0952369	52021.8285686	0.764531932272137	-0.387351334873	0.00217338618365644	0.944444444444444	1.07971109751427
Com_344_pos	DL-TYROSINE	C9 H11 N O3	181.07338	1.085	Full match	No results	No results	1933138.81568	2049718.80179	2280572.55294	2257696.58161	2052834.58794	2194392.23364	531916.81572	2081578.76588	28603.1293596	2016546.38998	1951413.45791	2016079.33423	1.48019353873806	0.56578582391	0.218802262657858	0.833333333333333	3.90747610995082
Com_3451_pos	2-Hydroxy-3-oxobutyl phosphate	C4 H9 O6 P	184.01339	0.945	Full match	Invalid mass	No results	190135.317973	191624.293069	194748.278104	201049.776509	187122.35388	206850.512474	200518.699214	166218.429248	225936.968481	224619.155945	206973.772121	223575.44835	0.938844891900033	-0.0910412673285	0.293184713590393	0.777777777777778	0.232930651832531
Com_3452_pos	cyclohexenone	C6 H8 O	96.05734	11.891	Full match	No results	No results	147910.432205	154760.327053	152441.259579	176362.707594	172225.079934	186779.760829	185323.935255	180457.757406	203864.582974	177946.838861	183920.628067	208517.360146	0.86881802157886	-0.202874066132	0.0141155589425327	0.888888888888889	0.57216901645228
Com_3464_pos	(5R)-5-[(1R)-1-Hydroxytridecyl]dihydro-2(3H)-furanone	C17 H32 O3	284.234	13.581	Full match	Invalid mass	No results	176267.538725	210857.164999	157501.501534	257777.705986	198365.193792	192433.549266	185684.339094	192807.639442	251610.555349	161262.786456	203173.314426	177187.723401	1.01832876420701	0.0262034061274	0.86454625285421	0.527777777777778	0.101679779857092
Com_3469_pos	3-Mercaptopropane-1,2-diol	C3 H8 O2 S	108.02421	0.522	Full match	No results	No results	92452.6411846	131053.647527	98836.2682346	135831.65166	57926.2731713	122798.319773	88823.566328	168324.072813	113911.05473	144838.552291	198416.737584	134680.36443	0.752535989106554	-0.410167516252	0.128161989906638	0.75	1.14693750096239
Com_3470_pos	N-[(2E)-2-Buten-1-yl]-4-methyl-N-[(1-methyl-3-oxocyclobutyl)methyl]benzenesulfonamide	C17 H23 N O3 S	321.14093	1.075	Full match	No results	No results	148782.909526	222864.750961	144221.861494	146605.777507	141686.558019	160859.107694	192726.538806	161615.761203	145661.974932	118785.68547	170927.27076	139777.868893	1.03822060507318	0.0541130256125	0.722520323231499	0.472222222222222	0.145418795804039
Com_3473_pos	JWH 072	C22 H19 N O	313.15132	6.588	No match	Invalid mass	No results	234101.190689	211636.980119	201896.475165	192822.402388	214371.319562	231307.211417	215276.292637	224560.033781	202039.328823	216846.893708	213565.335779	185661.402305	1.02240654102478	0.0319689713211	0.612465617696029	0.472222222222222	0.0882955699395191
Com_3474_pos	Hymexazol O-glucoside	C10 H15 N O7	261.08417	1.51	Full match	No results	No results	240187.041686	240513.37895	231198.443248	212912.292076	234486.998206	210279.084253	219919.088275	220696.154026	188069.530203	213703.095108	221055.400373	260582.199592	1.03440399898452	0.0487997577009	0.472659782057004	0.611111111111111	0.150701648360382
Com_347_pos	Rutin	C27 H30 O16	610.15044	9.276	Full match	Full match	Full match	8785342.20598	8348108.24344	7937559.03596	8219867.03834	8387573.01268	8463801.11593	8235430.14323	8597850.19943	6094302.53547	7962434.62854	8126614.43673	8343247.12967	1.05874954990842	0.0823613562446	0.285494589729475	0.694444444444445	0.248742640772401
Com_3489_pos	methyl alpha-D-mannoside	C7 H14 O6	194.079	14.028	Full match	No results	No results	171378.854063	159063.010155	154630.489062	154817.805751	159446.521439	150526.40055	146725.372796	175134.268746	158892.679939	178407.666881	159327.425272	159556.309506	0.971186725651153	-0.0421793921654	0.442355197870384	0.666666666666667	0.123132952678556
Com_348_pos	2,5-Bis(hydroxymethyl)furan	C6 H8 O3	128.04712	5.877	Full match	Invalid mass	No results	7775464.8654	7575753.69565	8715775.69307	8870467.18562	8341434.27571	8216190.62659	2204001.94071	2045477.93377	2056742.38795	2213582.59365	2202750.51497	2076446.05556	3.86710530707	1.9512540517	2.85043150482676e-11	1	5.34869364824516
Com_3492_pos	Hippuric acid	C9 H9 N O3	179.0578	0.997	Full match	No results	No results	189105.937663	162563.960831	157428.820852	129357.787918	172573.857034	137020.005472	186273.910098	139542.300732	237039.349045	183439.721002	154688.967003	258731.336112	0.81748523763611	-0.290735416609	0.137732691589083	0.722222222222222	0.749396615519701
Com_3493_pos	2,6-Diisopropyl-4-(4',4',4'-trifluoro-3'-methoxy-but-2'-enyl)anisole	C18 H25 F3 O2	330.1795	12.061	Full match	Invalid mass	No results	14197.8760955	20055.5544242	23610.1099332	25153.0829489	29562.3618403	22471.0502854	131715.509659	96185.1900914	104436.434135	107597.265409	97254.742942	129336.038079	0.202618054825167	-2.30316535981	9.06161511000117e-07	1	6.37703195000155
Com_3497_pos	3-{5-[3-(4-Hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)propyl]-2,4-dimethoxyphenyl}-1-(4-hydroxyphenyl)-1-propanone	C33 H34 O7	542.23277	7.446	Full match	No results	No results	233143.565303	173020.639944	174259.301488	136037.8799	133811.298522	162935.405718	173821.024667	271023.001896	183984.99348	195424.69092	134248.792077	144637.666379	0.918476290650022	-0.12268561449	0.575512736657058	0.638888888888889	0.396170871069041
Com_3498_pos	Homovanillic acid	C9 H10 O4	182.05762	12.267	Full match	Invalid mass	No results	164208.761216	122032.507531	115652.531948	177847.856982	172758.839098	152321.589209	217815.196285	201544.540091	196074.30249	201137.347884	213293.114908	182685.380987	0.746214319868031	-0.42233804912	0.00794937799717289	1	1.20473519878755
Com_349_pos	Indoline	C8 H9 N	119.07335	3.42	Full match	Invalid mass	No results	167636.484567	176533.092147	211958.908014	185933.123983	187145.818252	173733.413153	126315.56657	143198.360854	144640.351739	130644.565994	133771.267239	151887.286693	1.32811248515085	0.409377341637	8.75532190867216e-05	1	1.11976021035841
Com_34_pos	lactide	C6 H8 O4	144.04203	1.088	Full match	Invalid mass	No results	68763747.1133	75268155.6265	74675212.4009	79705316.214	72711526.6116	69689727.1946	69759507.832	76612331.6462	75621096.4717	117429426.744	69216903.8527	65094241.101	0.930509828932793	-0.103906705401	0.582128265846247	0.472222222222222	0.207834933811069
Com_3503_pos	5-acetamido-6-formamido-3-methyluracil	C8 H10 N4 O4	226.07114	5.861	Full match	No results	No results	46996.3679689	42916.8885379	84308.304711	73463.604498	74370.9390809	73165.1462461	81775.6231824	103489.096313	74230.7236867	77524.3198149	83893.6578954	61513.1094838	0.819236145107118	-0.287648725721	0.140119155597255	0.75	0.876290786118235
Com_3507_pos	4-Acetamido-7-hydroxy-1-methoxy-11-methyl-2-(methylsulfinyl)-3,4-dihydro-4a-aza-11-azoniaazuleno[7,8,1-lma]fluorene	C22 H22 N3 O4 S	424.13321	7.871	Full match	Invalid mass	No results	220513.087568	207605.49088	214674.003319	223911.990127	198938.626708	213395.273023	245809.482931	238637.707293	238100.809099	217713.405701	206938.307281	252464.932914	0.913817803424529	-0.13002154481	0.0384455338144026	0.805555555555556	0.350742953948219
Com_350_pos	Dimethyl phthalate	C10 H10 O4	194.05743	10.074	Not the top hit	Full match	No results	6945951.04139	6923937.71593	7317019.86189	6897100.98118	6871792.11357	6870209.78275	7107482.85739	7250110.29658	7324722.68753	7093022.63274	7269303.20477	7002642.31015	0.971629511103243	-0.0415217855685	0.0415490156757517	0.861111111111111	0.115662914061739
Com_3524_pos	AUDA	C23 H40 N2 O3	392.30236	12.393	No results	Full match	No results	152558.907803	145935.765659	156403.98925	185775.043047	146106.976363	172376.688691	183212.724915	211036.365948	224560.822287	210271.791767	193743.308995	217393.603793	0.773377658680775	-0.370755006412	0.000526837711150046	0.972222222222222	1.02311360495386
Com_3535_pos	tolimidone	C11 H10 N2 O2	202.07324	9.168	Full match	Invalid mass	No results	136145.750838	127582.738722	166020.687803	137287.375496	182338.251314	148118.563238	204650.838	145062.616178	209060.475357	165506.068175	152056.625338	177214.071571	0.851874876069029	-0.231286552853	0.0847821568331767	0.777777777777778	0.627267021248957
Com_3539_pos	N-(4-(4-tert-Butylphenylamino)quinazolin-6-yl)propionamide	C21 H24 N4 O	348.19635	14.84	Full match	No results	No results	150309.1719	132960.742356	140032.814295	124632.975505	140735.504803	153309.843017	163095.13891	124160.733389	152563.14391	152600.251474	117981.233055	143879.770197	0.985602829097834	-0.0209216977024	0.870589927820071	0.555555555555556	0.0423708481260387
Com_353_pos	(2S,4S)-4-Amino-2-hydroxy-2-methylpentanedioic acid	C6 H11 N O5	177.06335	1.26	Full match	Invalid mass	No results	6898167.09441	6185649.75362	7118193.97385	5097099.33516	6811389.61436	6651980.16892	7378061.20819	7090168.93637	5850832.57474	5283692.04585	6654813.83094	6594193.68564	0.99770197447512	-0.00331916525419	0.978868230197761	0.5	0.04755459974389
Com_3544_pos	Ziprasidone	C21 H21 Cl N4 O S	412.11203	8.73	Full match	Full match	No results	164185.70897	174468.780533	192837.62045	156287.714341	206089.177958	182355.615357	220599.405451	182553.348865	176630.381378	197625.125338	196571.772821	191195.547568	0.923658747033199	-0.114568159802	0.153371896053241	0.75	0.322084087511533
Com_3545_pos	Lithospermoside	C14 H19 N O8	329.10977	1.093	Full match	No results	No results	199926.623212	182111.528649	175462.482818	183267.252937	228171.548397	180720.845541	204196.466746	178436.565156	162522.25116	135938.943402	109585.372468	200529.16149	1.15985686109608	0.213946772138	0.162511621869746	0.694444444444444	0.661689968132287
Com_3548_pos	gibberellin A24	C20 H26 O5	346.17924	14.838	Full match	No results	No results	220780.667162	140544.455328	124865.138454	138466.874199	137553.570331	93969.0035729	220972.405344	177257.678805	135882.81502	141069.556286	124962.824237	149986.153861	0.901117128443199	-0.150213453175	0.423722278175782	0.694444444444444	0.570683821567478
Com_3552_pos	3-Acetyl-6H-anthra[1,9-cd][1,2]oxazol-6-one	C16 H9 N O3	263.05864	0.957	Full match	No results	No results	265620.94256	235335.309137	207465.694636	214875.049982	187138.370071	208395.792151	227967.748079	219146.83512	242039.003567	226042.337241	234941.380262	202451.243404	0.975042381370095	-0.0364631662163	0.6055204185041	0.611111111111111	0.170834675233448
Com_3555_pos	4-Methoxy-2-[4-(4-methylsulfanyl-benzyl)-piperazin-1-ylmethyl]-phenol	C20 H26 N2 O2 S	358.17284	4.863	Full match	No results	No results	169423.019582	221743.0427	245839.763284	265797.314353	192040.809164	194241.330494	253197.993927	180009.362379	181061.994665	203266.41577	204556.824132	210172.109407	1.04611069300621	0.0650355167873	0.653046422725873	0.555555555555556	0.170717777721534
Com_3560_pos	(3S,3'S,4S,4'S)-7',9,9'-Trimethoxy-3,3'-dimethyl-3,3',4,4'-tetrahydro-1H,1'H-5,5'-bibenzo[g]isochromene-4,4',7,10,10'-pentol	C31 H32 O10	564.20122	7.229	Full match	No results	No results	200878.696396	190854.39564	218357.482838	195453.140658	203114.92306	217828.582406	200098.876407	247299.705111	230601.896673	227463.557235	221735.82819	224875.631929	0.907114451108089	-0.140643507056	0.0237939003091328	0.888888888888889	0.382896830365388
Com_3563_pos	1-Phenylhexahydropyridazine-3,6-dione	C10 H10 N2 O2	190.07381	6.114	Partial match	Full match	No results	256396.043459	266831.489412	252214.771684	259984.553823	240497.857845	216580.190952	241059.209983	240916.965484	190001.742824	185436.91169	216339.629101	198768.423365	1.17287078115639	0.230044075895	0.0189110045376409	0.888888888888889	0.645710216282045
Com_3569_pos	Gentiopicrin	C16 H20 O9	356.10928	7.415	Full match	Invalid mass	No results	196584.05925	203296.251669	203188.229043	214283.955257	198483.89078	185462.119686	228063.409359	203988.267977	209286.02344	218379.846769	214128.64903	200330.697712	0.942803555041091	-0.0849708963009	0.0569431616601583	0.833333333333333	0.234244925798541
Com_3572_pos	Cholest-5-ene	C27 H46	370.36186	0.525	Invalid mass	No results	No results	61534.2417696	104399.552194	80042.0194568	85322.2322164	68624.0373433	108427.143976	114901.521851	146192.35081	130187.62675	135438.605839	175410.943458	121444.508799	0.617246617292645	-0.696081069924	0.00166108456067958	1	1.95389678914155
Com_3574_pos	sparsomycin	C13 H19 N3 O5 S2	361.07601	0.959	Full match	No results	No results	113307.904992	234257.575163	180041.274576	143436.663658	160492.277958	231730.589683	151271.187341	260764.338371	251020.331847	247868.841361	224234.77411	161051.521128	0.820287970725539	-0.285797622956	0.200578387326186	0.75	0.829029397069654
Com_3575_pos	1-Allyl-2,2-difluoro-1,2,3,4-tetrahydro-1-naphthalenol	C13 H14 F2 O	224.1018	10.723	Full match	Invalid mass	No results	156160.066022	195938.109124	259659.608179	225781.647025	195155.627016	225380.154551	193133.564739	153844.99288	194209.7524	182650.956521	167433.373196	179378.354721	1.1750563147378	0.232729899808	0.0962812301544326	0.861111111111111	0.617931837881839
Com_358_pos	1-O-Phosphonopentitol	C5 H13 O8 P	232.03423	8.504	Full match	No results	No results	6179764.05263	6387605.63815	6578157.71991	6723891.60601	6774696.22874	7309823.9795	7633391.83915	7515848.96917	7218626.80344	7292791.01989	7217538.2114	7006818.92512	0.91042326237282	-0.135390674236	0.00795227888228514	0.888888888888889	0.378427847317639
Com_3591_pos	Duloxetine	C18 H19 N O S	297.11771	9.537	Full match	No results	No results	24574.7098854	30534.6330143	30293.5195946	35441.4758191	33110.1871595	36418.0385242	211243.590245	236280.929022	170532.913701	217578.166534	240083.432548	247668.371814	0.143852482985144	-2.79733797176	3.587300217166e-10	1	7.6701036439847
Com_3592_pos	Diisopropyl tartrate	C10 H18 O6	234.1092	9.579	Full match	No results	No results	26522.2614035	30483.1156772	34762.3202222	40669.6860601	31364.9008033	36493.6963632	189897.327576	220102.033349	170532.913701	219018.576357	240083.432548	247668.371814	0.155593542589113	-2.68414590775	8.77922526315321e-10	1	7.3614622482992
Com_3595_pos	10-Phenyldecanal	C16 H24 O	232.18172	11.579	Full match	Invalid mass	No results	230231.388167	222418.643335	229783.268242	244117.620017	245066.137895	225964.495887	205541.286827	236938.108855	219748.622608	183166.298694	184060.888722	210862.144963	1.12679352005289	0.172223172221	0.0294081214338483	0.888888888888889	0.48640959177962
Com_3597_pos	(3aR,4aS,5R,7aS,8S,9aR)-5-Hydroxy-4a,8-dimethyl-3-methyleneoctahydroazuleno[6,5-b]furan-2,6(3H,4H)-dione	C15 H20 O4	264.13529	8.142	Partial match	Full match	No results	264543.972947	228370.917613	219844.776597	218543.241498	192008.309072	221911.616178	231435.195673	196454.711421	205316.806066	202504.235143	198484.467286	187830.555143	1.10081362108794	0.138570226674	0.0991323892018224	0.75	0.379342010428342
Com_359_pos	13(S)-HPODE	C18 H32 O4	312.22889	11.888	Full match	Invalid mass	No results	5858036.34169	6576663.78383	7210783.75041	7248045.58595	6778518.50331	7575277.64705	7385995.9758	7274427.8561	7639485.70667	7515852.51461	7726400.70869	7588920.84494	0.913944942505569	-0.129820837226	0.0552110675414839	0.916666666666667	0.379079174472012
Com_3607_pos	4-Benzyl-3-[(3E)-5-chloro-4-methyl-2-(~2~H_3_)methyl-3-pentenoyl]-1,3-oxazolidin-2-one	C17 H17 Cl D3 N O3	324.13091	8.148	Full match	Invalid mass	No results	219829.15534	209738.363125	194821.28846	178919.32137	186870.146973	196422.720822	195122.767864	203381.265204	216170.436939	174389.691199	193115.851735	246120.214052	0.966051271516017	-0.049828335227	0.596756713283916	0.555555555555556	0.137390925115661
Com_3608_pos	(4S,4aS,5S,8S,8aR)-8-Chloro-8a-hydroxy-3,4a,5-trimethyl-9-oxo-4,4a,5,6,7,8,8a,9-octahydronaphtho[2,3-b]furan-4-yl 2-methylpropanoate	C19 H25 Cl O5	368.1385	5.77	Full match	No results	No results	212654.485516	262143.800595	243667.753606	229992.285938	224694.812073	193028.085332	194658.959304	169758.364899	161990.157215	146120.776477	168599.612511	178806.974905	1.33947891803169	0.421671874879	0.000569244248670264	0.972222222222222	1.15240235669291
Com_3619_pos	1,2,3,4,6,7,8-Heptachlorodibenzofuran	C12 H Cl7 O	405.78313	1.061	Full match	No results	No results	122014.88137	120865.386713	113427.017351	115983.124234	113550.104857	118197.811459	115954.10571	116357.005122	119397.951039	119235.793108	122843.190013	113755.317125	0.995046188939554	-0.00716459937438	0.770321125454109	0.583333333333333	0.0271678307061531
Com_361_pos	6-[(4-Hydroxy-3-methoxy-2-methyl-9H-carbazol-1-yl)methyl]-3-methoxy-1,2-dimethyl-9H-carbazol-4-ol	C30 H28 N2 O4	480.20547	0.99	Full match	Invalid mass	No results	8170591.93239	7512266.6037	8077672.94772	8239403.87633	7473166.37426	7662839.83981	8098989.11144	7678904.68363	8270912.33235	7842111.36485	7710730.46104	7777905.85805	0.994858283424957	-0.00743706507173	0.802447124253334	0.388888888888889	0.0316785243121317
Com_3627_pos	Cyclohexene	C6 H10	82.07808	13.942	Full match	No results	No results	237096.484096	243155.358559	255020.783877	246579.491041	146525.069526	238200.551746	153437.66439	189496.807612	144795.43127	195424.757379	161079.614709	156788.655829	1.36518125236332	0.449092507574	0.0159272061284516	0.861111111111111	1.19082976452503
Com_3628_pos	amaminol A	C18 H31 N O	277.23927	14.301	Full match	No results	No results	208582.212571	251536.431318	198045.703787	165245.906887	154953.923454	161687.191016	192900.870743	218066.877852	211431.166881	226993.617792	188390.289435	244224.699384	0.889270421110395	-0.169305895326	0.177341568157233	0.722222222222222	0.540922141220487
Com_3629_pos	(-)-Lupinine	C10 H19 N O	169.14626	15.006	Full match	No results	No results	222415.610827	141281.147244	97497.6383183	64081.7012837	52771.9899003	46631.6643112	52876.189455	166720.819322	77936.3586261	92774.2224414	86024.5541384	73068.2631754	1.13702091178922	0.185258788141	0.917728994269737	0.527777777777778	0.775437769379585
Com_3635_pos	tert-butyl (4-hydroxybutyl)carbamate	C9 H19 N O3	189.13611	10.002	Full match	No results	No results	129922.271781	185852.52799	144167.945439	174829.781669	132931.765693	123488.456763	173656.663833	129360.286691	135913.116265	149777.352392	118418.638721	122660.079887	1.07400293732265	0.102997938998	0.466870514328671	0.666666666666667	0.271466316608692
Com_3637_pos	(¡À)-Ibotenic acid	C5 H6 N2 O4	158.03266	1.303	Full match	Invalid mass	No results	199494.328644	203120.788423	199412.094983	203139.114216	152146.757309	193954.5689	248221.913242	221809.491176	254916.317608	207532.286618	218589.050062	237204.260564	0.829280255188059	-0.270068352103	0.00828261512162206	1	0.752638811419647
Com_363_pos	1-Deoxy-5-O-phosphonopent-2-ulose	C5 H11 O7 P	214.02381	8.471	Full match	No results	No results	6133759.3797	6344979.70745	6532496.93364	6680852.62743	6718800.56412	7257006.89356	7582552.19035	7453549.76409	7174499.15331	1723198.08063	7175963.76433	6955817.93416	1.04209354439624	0.059484788153	0.575816550322401	0.75	0.577969713743572
Com_3645_pos	N-[(2S,3R,4S)-1-Cyclohexyl-3,4-dihydroxy-6-methyl-2-heptanyl]-N~2~-{(2S)-2-[(4-methyl-1-piperazinyl)sulfonyl]-3-phenylpropanoyl}-3-(1,3-thiazol-4-yl)-L-alaninamide	C34 H53 N5 O6 S2	691.34719	6.702	Full match	No results	No results	81365.2815944	71694.9868802	69711.2508737	132393.981835	78386.4496139	63599.9911905	53773.761683	138642.149126	84339.4431479	64810.3944524	78496.3276986	67181.3887175	1.02033578257607	0.0290440072337	0.832287914071298	0.527777777777778	0.147161088243593
Com_3650_pos	2-Acetylcycloheptanone	C9 H14 O2	154.09908	10.574	Full match	No results	No results	234740.273218	257638.442432	243578.088389	251272.272126	228374.537892	221832.14639	249315.740009	239526.256328	234694.693006	232133.814381	226411.986217	225916.794557	1.02090659865605	0.0298508820633	0.494804974712288	0.638888888888889	0.0852123035695635
Com_3659_pos	(2,7-Dimethyloctahydro-1H-cyclopenta[c]pyridin-4-yl)methanol	C11 H21 N O	183.16194	15.006	Full match	No results	No results	257311.676476	149104.180294	109564.844931	62330.39817	74767.7521825	53187.3208093	52504.1290885	172775.48612	81821.3423992	77705.2499368	110131.628013	85540.9348493	1.21669595662878	0.282968694209	0.718998043665114	0.5	0.842939652707803
Com_3661_pos	Proacaciberin	C16 H25 N O10	391.14675	1.087	Full match	No results	No results	164105.079981	172279.029539	120394.275627	218177.450627	168295.25924	161092.489348	201759.736983	172148.645485	235191.525719	166244.402571	111788.133258	138559.601229	0.979186285998835	-0.030344742392	0.957391130568115	0.527777777777778	0.0327543477009838
Com_3666_pos	Methyl alpha-aspartylphenylalaninate	C14 H18 N2 O5	294.1204	7.754	Full match	No results	No results	219219.167023	210332.908853	213734.652757	179836.376412	177834.31324	178426.701442	227205.687981	177523.478617	243231.056485	244338.058818	211616.287881	216267.07495	0.893349884414139	-0.162702771	0.110096510541621	0.75	0.458731886805203
Com_3667_pos	klyxumine A	C24 H40 O8	456.27107	11.062	Full match	No results	No results	178971.35881	178248.429761	190640.269665	189557.983926	195412.931372	205352.806223	182735.952056	211155.613864	222976.406557	191290.961448	191207.697589	178003.24366	0.966717260018897	-0.0488340947551	0.464774447469952	0.611111111111111	0.13194028356018
Com_366_pos	Dinoseb	C10 H12 N2 O5	240.07379	1.011	Full match	No results	No results	7010424.62167	6913836.72901	6765409.81609	6601601.66334	6144331.103	6143309.80424	6074873.90882	6567872.22554	6070269.60319	6090773.40109	2929281.95914	6350695.58548	1.16122475855314	0.215647237206	0.212667462300314	0.888888888888889	0.722747423047204
Com_3679_pos	6-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2(1H)-quinolinone	C17 H16 N6 O	320.13945	8.156	Full match	No results	No results	158338.606822	181399.794833	139684.972525	172006.409728	167341.049575	184435.759795	209612.625639	215589.042104	181681.020854	178602.632988	209528.808313	238403.315203	0.813355281508809	-0.298042421667	0.00719609781939284	0.916666666666667	0.815817045906553
Com_3681_pos	Cumene	C9 H12	120.09365	11.584	Full match	No results	No results	201561.907716	197623.370903	195110.358634	209697.674858	236032.41832	187606.727456	197402.99641	200325.598587	226534.529981	218008.396198	195191.795155	220248.717983	0.976083892332789	-0.0349229452025	0.562094365122681	0.611111111111111	0.0997911726631963
Com_3686_pos	AL 8810 Methyl ester	C25 H33 F O4	438.22174	10.718	No match	Invalid mass	No results	134264.104172	128190.403354	116261.688596	165509.983205	121315.374259	166878.817329	181310.925843	146456.233883	197580.836901	143701.016669	156188.375766	181665.78828	0.826713421554994	-0.27454078599	0.0431113933423487	0.833333333333333	0.770158766129843
Com_36_pos	Scopoletin	C10 H8 O4	192.04188	8.51	Full match	Full match	Full match	114106922.255	102836273.731	98668665.9371	98971716.2902	97289380.0814	96109380.5516	96564825.0108	93690699.9251	91874179.1796	83145111.9831	90043258.3691	88096127.2424	1.11881937743439	0.161977145954	0.00789852334616343	0.972222222222222	0.445435173512817
Com_3704_pos	3,5-dimethylpyrazin-2-ol	C6 H8 N2 O	124.06358	0.87	Full match	No results	No results	127326.162405	170515.372212	141205.191031	165844.921399	139775.935056	172274.740137	140939.814788	154691.690151	169519.220327	155960.270201	161382.928299	202590.137711	0.930826472682107	-0.103415853349	0.340953415142519	0.583333333333333	0.306118747133256
Com_3705_pos	Asiatic acid	C30 H48 O5	488.34893	11.889	Full match	Partial match	No results	162903.23002	169768.919663	193525.48329	193766.419609	217288.045081	234100.665993	228234.106211	228521.976008	228358.48843	210112.153471	215957.625559	217610.518591	0.881515116912681	-0.181942784664	0.0652620623968801	0.777777777777778	0.545285473872133
Com_370_pos	L-Histidine	C6 H9 N3 O2	155.0692	0.961	Full match	Full match	No results	6311785.65209	4132237.77804	4760434.54384	5071394.83618	4642699.63499	4938899.29866	4906224.96825	4282950.22833	5225657.71327	3639604.31393	5156653.6427	4687486.60538	1.07021412736602	0.0978994784795	0.421512712381955	0.555555555555556	0.269442740300184
Com_371_pos	N-tert-Butyloxycarbonyl-deacetyl-leupeptin	C23 H44 N6 O5	484.33875	14.286	Full match	No results	No results	7357704.27611	7856690.82586	7442683.1151	6246088.60491	7333111.85891	6798532.3611	8108562.95979	7514242.91236	7185320.49949	7230977.88097	7255529.06021	7265683.19573	0.965765380812156	-0.0502553458371	0.364357998979042	0.472222222222222	0.160730855459143
Com_3722_pos	(+)-Abscisic acid	C15 H20 O4	264.13524	10.156	Full match	No results	No results	240406.560023	224308.641126	223601.454701	229535.771769	213695.244321	232810.232027	233568.549663	206082.340878	188576.679921	212339.330046	191125.659939	201741.758565	1.10614556684289	0.145541254238	0.0223801308017362	0.861111111111111	0.406428471414568
Com_372_pos	7316	C18 H18 Cl2 N2 O3	380.07075	1.12	Full match	Invalid mass	No results	6744856.71115	7065638.9174	6797685.42327	6426798.55658	1778048.60463	7571758.47142	7404263.18181	7271224.34855	7498608.87329	7174261.20817	6319522.29157	6662768.58821	0.859537663158411	-0.218367237893	0.332199489468756	0.638888888888889	0.985383503057635
Com_3739_pos	bisphenol A diglycidyl ether	C21 H24 O4	340.16876	14.989	Full match	No results	No results	218853.233857	143536.868115	114094.772147	82726.201039	95588.8490369	91141.9407616	88389.3923444	215541.59905	117795.74527	117581.205065	98518.278769	118104.524417	0.986785985321952	-0.019190868761	0.885291587793383	0.583333333333333	0.46485783253551
Com_3742_pos	4-methylquinolin-2-ol	C10 H9 N O	159.06814	5.858	Full match	No results	No results	60364.6664952	62776.3105387	96030.6160631	121633.966079	101831.39148	103473.402768	107523.965051	74548.463054	99209.125718	83468.694674	105004.828422	100414.49342	0.957803400660797	-0.062198537046	0.622906211337431	0.555555555555556	0.402740344445541
Com_3743_pos	2,3-dimethyl-2-cyclopentenone	C7 H10 O	110.07284	15.014	Full match	No results	No results	208438.650988	173779.183901	137092.389484	95287.0103992	80446.1092806	76286.3638509	84118.6231409	179916.7598	124569.120194	101544.036535	136857.620216	110373.132411	1.04604199760078	0.0649407755945	0.997327844802564	0.527777777777778	0.515476675071552
Com_3744_pos	Methyl 4-{15-[3-(1H-benzimidazol-2-yl)-4-hydroxy-5-(2-methyl-2-propanyl)phenyl]-10,20-bis(pentafluorophenyl)-5-porphyrinyl}benzoate	C57 H34 F10 N6 O3	1040.25434	1.222	Full match	No results	No results	161040.15864	118894.25925	156757.98341	222014.532486	139186.845367	207445.820395	222903.520647	150888.354095	152079.658751	94348.5062489	193547.49235	156306.177985	1.03635382456484	0.0515166418238	0.771026995124286	0.555555555555556	0.253644655495532
Com_3747_pos	penicinoline	C14 H10 N2 O3	254.06827	11.315	Full match	Invalid mass	No results	159239.888512	177353.315621	125013.779015	149982.128767	164745.620368	195411.104885	200769.212599	166270.658373	140424.871098	151936.053605	160076.354575	188571.253874	0.963987277984387	-0.0529139879653	0.650842896279172	0.583333333333333	0.175005615690453
Com_3749_pos	Remifentanil	C20 H28 N2 O5	376.19868	6.303	Full match	No results	No results	186321.221997	180051.369089	189156.560419	179283.78894	177895.716553	179256.720179	197965.335261	186240.995901	167366.784131	195335.20769	199500.737144	185986.020516	0.964297174937352	-0.052450273392	0.264972389315726	0.722222222222222	0.139414615371239
Com_374_pos	2-Methyl-4-oxo-4H-pyran-3-yl (5xi)-beta-D-xylo-hexopyranoside	C12 H16 O8	288.08346	1.083	Full match	Invalid mass	No results	6778602.54789	5464818.55092	6611622.05781	6604700.9209	6294063.55494	6046595.74574	6672472.89457	6485750.96126	6237348.91472	6751941.45719	5904483.84448	6837626.55306	0.971991983528379	-0.0409836795867	0.473525934040019	0.611111111111111	0.120019759400631
Com_3758_pos	(R)-dichloroisoproterenol	C11 H15 Cl2 N O	247.05345	0.906	Full match	No results	No results	154965.379444	166363.010631	171274.12115	201814.132093	207469.922991	165856.050124	217163.70147	183540.592641	242630.546207	186497.210485	196617.159213	173241.268822	0.89001507911207	-0.168098315689	0.128283317047906	0.777777777777778	0.460102230529752
Com_3759_pos	Di-n-Amyl phthalate	C18 H26 O4	306.18201	12.083	Full match	No results	No results	39443.5404693	33528.1241851	28299.8096353	29004.7068364	43755.9006707	32359.0177332	43844.3127019	39201.1507415	48406.9683795	42745.1481798	37835.135509	33321.255362	0.841197306874822	-0.249483863653	0.0719556584747506	0.777777777777778	0.711443754929514
Com_3760_pos	2-[(2-Iodophenoxy)methyl]furan	C11 H9 I O2	299.96585	0.875	Full match	No results	No results	133110.578535	157004.654972	102596.992953	113605.720285	184188.613953	210159.159765	86168.9847158	217723.639884	89865.1823025	125328.380788	187409.826171	80981.212675	1.14373557750306	0.193753551138	0.409562085229192	0.638888888888889	0.733272197380611
Com_3761_pos	pemoline	C9 H8 N2 O2	176.05816	5.139	Full match	No results	No results	230077.072975	154500.947546	206295.659918	199743.210026	217474.779874	199027.277947	238855.970538	224301.059633	224735.278154	190838.085808	213767.378664	200659.746347	0.933466287297349	-0.0993301753038	0.292330482444207	0.666666666666667	0.292639017375348
Com_3774_pos	Diethyl N-acetyl-3-(benzylsulfanyl)aspartate	C17 H23 N O5 S	353.13077	0.986	Full match	No results	No results	209823.851632	177260.824314	156993.567672	184675.30254	155214.408807	157249.045626	194795.242942	182874.384143	193248.918586	210957.357342	161957.433766	160985.193199	0.942432600774476	-0.0855386489255	0.380412583727544	0.722222222222222	0.270762173014327
Com_3775_pos	Payzone	C14 H12 N6 O6	360.08086	7.931	Full match	No results	No results	81235.1812308	92170.6511945	113849.13296	99001.3706662	95265.1829623	114855.754293	126308.888087	166803.882857	130881.893484	129642.417913	157088.168072	93511.6114177	0.741544315625194	-0.431395182353	0.0176273982847095	0.888888888888889	1.14629176949459
Com_3789_pos	Linoleoyl Ethanolamide	C20 H37 N O2	323.28106	14.542	Full match	No results	No results	179428.852971	168587.819584	182498.767469	182320.979372	187982.39072	187248.960228	196268.563904	201947.088869	184044.18146	160189.112772	180040.162546	179201.385935	0.987634707571848	-0.0179505581617	0.786789606585213	0.472222222222222	0.0453220954902932
Com_378_pos	Betamipron	C10 H11 N O3	193.07354	7.606	Full match	No results	No results	7564675.04703	7668300.09982	7389869.80438	7313578.25656	6819659.89501	6967793.78837	7196567.25192	7427013.04501	6881324.2414	6589206.38441	7019532.27497	6695067.10384	1.04580783707047	0.0646177866001	0.118868194430177	0.75	0.182304569695744
Com_3790_pos	(E)-Ferulic acid	C10 H10 O4	194.05743	0.542	Full match	No results	No results	27129.8504363	23820.0189077	16653.9304979	20092.9305488	29387.9434562	23547.6941193	17075.3661626	35671.6385001	27898.8872907	26388.428899	29923.8758341	17728.0131215	0.909146123243669	-0.137415903508	0.612115780300816	0.638888888888889	0.310545247873179
Com_3795_pos	3-Acetyl-1-(2-methoxyethyl)-2-oxo-6-(trifluoromethyl)-5-indolinecarbonitrile	C15 H13 F3 N2 O3	326.08897	10.062	Full match	No results	No results	182383.513611	170266.61199	166147.540193	175311.646158	206926.731711	195880.530366	175002.072567	204892.457521	174007.511951	217823.640108	200455.476397	219040.000212	0.920833688997362	-0.118987478989	0.167012508508848	0.722222222222222	0.325650629829079
Com_3796_pos	Ethyl (2S,3S)-3-{[(2S)-1-{[2-(4-hydroxyphenyl)ethyl]amino}-4-methyl-1-oxo-2-pentanyl]carbamoyl}-2-oxiranecarboxylate	C20 H28 N2 O6	392.1934	8.41	Full match	No results	No results	109792.398563	119312.246599	133947.762394	158975.227193	151662.066718	132536.408339	142129.227794	183592.221028	171302.93314	108968.301078	172321.506353	227883.761198	0.801259940285562	-0.319657745232	0.119286735001229	0.777777777777778	0.817640672045345
Com_37_pos	1-(beta-D-ribofuranosyl)thymine	C10 H14 N2 O6	258.08432	1.007	Full match	No results	No results	93206962.6783	101347386.694	101936975.825	99090997.2182	91569349.1365	87318149.0381	99643437.765	100110419.661	90396503.3338	90898894.2657	98152119.2256	97577856.8122	0.995996023523693	-0.00578811248768	0.883613905880965	0.444444444444444	0.0396141694013642
Com_380_pos	3-(2-Hydroxyethyl)indole	C10 H11 N O	161.08371	8.481	Full match	Full match	No results	681324.325258	3487128.57155	3670427.73745	3868185.0865	3775986.8869	4071900.50151	4375200.8678	4449313.77492	4544143.38959	4305263.7758	4958253.6583	4398360.13204	0.723439350209891	-0.467056021902	0.16715286807451	1	1.92551387264978
Com_3820_pos	(+)-herboxidiene	C25 H42 O6	438.29673	14.567	Full match	Invalid mass	No results	209786.393745	216545.642618	196317.950871	228780.823614	204767.538173	224538.867678	224088.140039	217377.627248	191432.218203	172643.527125	231742.81035	165280.514368	1.06500471071428	0.0908598117742	0.303500393794635	0.611111111111111	0.278773418294656
Com_3826_pos	Suberic acid	C8 H14 O4	174.08869	8.903	Full match	Invalid mass	No results	143646.444607	149257.671747	197926.408123	175761.335505	169818.772407	163329.90787	186020.301502	171459.651853	197452.556344	187878.373105	194545.665005	176836.026984	0.897278049483265	-0.156372976575	0.0672887391362576	0.805555555555556	0.447549169690129
Com_382_pos	Febuxostat	C16 H16 N2 O3 S	316.08701	0.988	Full match	Invalid mass	No results	7555983.76547	5686230.75776	6836074.36161	6772465.25963	6946681.39141	7346977.25118	7565490.99806	5366200.47329	7196532.62878	6955290.57236	6610228.03076	7076328.43559	1.00918177569387	0.0131860587579	0.867385676265087	0.527777777777778	0.0496572501463751
Com_3835_pos	Tolciclate	C20 H21 N O S	323.13574	6.295	Full match	No results	No results	204101.485292	227947.457837	205279.628093	201798.961046	194296.468291	210522.79954	192910.39575	227901.853997	195445.946489	192328.856866	168766.129535	172194.815902	1.08211819052356	0.113858081022	0.134549501744688	0.833333333333333	0.327518290012146
Com_3844_pos	N-[1-(Dihydroxyboryl)-3-(methylsulfanyl)propyl]-N~2~-(2-pyridinylacetyl)lysinamide	C17 H29 B N4 O4 S	396.19952	8.16	Full match	No results	No results	203767.289854	234507.011903	233552.166528	215492.483378	197688.45399	213472.267554	171660.589312	201964.198526	223988.825018	203907.862454	170694.487664	203958.41133	1.10398568577501	0.142721466323	0.0863622634525201	0.75	0.402285380137198
Com_3852_pos	1-Isopropyl-4-[(3E)-6-methyl-3-hepten-1-yl]benzene	C17 H26	230.20268	13.789	Full match	No results	No results	30831.7748662	28317.4443616	28508.1755086	26024.9723628	20961.8009831	19337.1898268	22777.9642212	30715.1673016	22226.4877546	25049.3344361	24491.4262651	28598.4767385	1.00079619200749	0.00114820522552	0.946350264134878	0.5	0.20785669177075
Com_385_pos	Adenine	C5 H5 N5	135.0543	1.083	Partial match	Full match	Partial match	486804.312901	453725.118362	435317.726982	259234.530815	414887.022979	210161.871366	402616.164164	396346.092977	403040.36219	510958.378007	387144.728695	439350.803817	0.890005620036544	-0.168113648726	0.327395623814565	0.5	0.737577311163722
Com_3863_pos	Tautomycin	C41 H66 O13	766.45344	9.771	Full match	No results	No results	168271.123933	193864.698139	187174.408604	177538.21226	219605.151912	199896.718967	179336.28069	213139.086193	210548.511969	174195.443821	192995.870083	214138.500313	0.967912136825003	-0.0470520035032	0.552587150145926	0.583333333333333	0.144712484977416
Com_3864_pos	(6E)-12-Methoxy-7-methyl-9,10-dihydrodibenzo[b,j]oxacycloundecin-5(8H)-one	C20 H20 O3	308.14266	14.983	Full match	Invalid mass	No results	120308.979603	156019.806248	127375.198347	136308.169203	151134.317541	152580.427162	192384.656275	232273.192201	181735.89539	187695.956749	63939.74359	180938.188242	0.812081985765847	-0.300302709242	0.493399914136519	0.833333333333333	0.562100612776618
Com_3868_pos	Picrotoxinin	C15 H16 O6	292.09362	9.396	Full match	No results	No results	209643.53653	198978.856078	123120.823618	160824.611848	169516.00809	167069.802731	188706.405076	132570.183358	185400.849172	96064.5403988	111837.519733	154287.005734	1.18447843803706	0.244251936341	0.203991276592514	0.722222222222222	0.73599351327834
Com_386_pos	Trigonelline	C7 H7 N O2	137.04746	1.071	Not the top hit	Full match	Partial match	7204359.88734	6569987.71375	7067257.13192	6738906.04856	6226445.32651	6569122.90208	6456738.99426	6601159.45971	6521785.23586	6019899.93105	6855098.01962	6626440.43123	1.03313510129144	0.0470289252762	0.279055576576315	0.666666666666667	0.132326077625317
Com_3876_pos	Desthiobiotin	C10 H18 N2 O3	214.13121	8.663	Full match	Full match	No results	208117.120761	207590.083364	209515.088621	205944.740053	210398.722369	211624.084442	212003.539028	166469.916322	186743.295524	181274.377452	194603.098095	193587.186282	1.10444202714548	0.143317692713	0.0266780273611542	0.833333333333333	0.404279703766561
Com_3882_pos	(2Z,4E)-5-[(3S,8S)-3-({6-O-[(2R,3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-D-glucopyranosyl}oxy)-8-hydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]oct-8-yl]-3-methyl-2,4-pentadienoic acid	C26 H40 O14	576.24161	5.677	Full match	No results	No results	181290.541985	190538.600986	207864.823462	200286.147685	193226.768959	186273.536906	216824.080683	200654.049225	184942.919785	182985.229628	166967.623472	184474.469101	1.01990771034073	0.0284386111599	0.611693346511385	0.611111111111111	0.0871487144335076
Com_3883_pos	Ethylenediaminetetraacetic acid	C10 H16 N2 O8	292.08972	1.161	Full match	No results	No results	150874.065354	171792.999093	142747.033649	158400.898109	169293.894301	157083.578069	142408.20549	165480.382922	164858.405861	135544.911669	160003.895522	205741.492363	0.975519597244256	-0.0357572394153	0.795515749319857	0.5	0.0810532478760987
Com_3885_pos	N-tert-Butyl-.alpha.-phenylnitrone	C11 H15 N O	177.11496	1.105	Full match	No results	No results	116199.883938	126872.557497	98792.2036438	109728.692897	109058.246076	106383.348559	89743.6433468	132835.78803	91029.0636659	101208.364874	79225.7324641	84909.8694782	1.15214111097994	0.204317424804	0.104124453503572	0.805555555555556	0.608472914068182
Com_3886_pos	(12-Methyl-7-tetraphenyl)methyl hydrogen sulfate	C20 H16 O4 S	352.07577	5.623	Full match	Invalid mass	No results	154793.177524	170990.556717	172577.73637	150572.322047	161476.386667	172825.838438	164575.602969	162357.799039	205828.520797	137739.04563	175854.968857	179895.753221	0.958084675379684	-0.0617749281201	0.554085358822452	0.666666666666667	0.146703649660513
Com_3887_pos	Dehydrovomifoliol	C13 H18 O3	222.12499	11.743	Full match	Invalid mass	No results	109381.571546	112576.349044	121658.159	109676.222433	129926.405741	135982.659069	151096.030751	162461.345134	152240.392258	148080.753292	166242.859344	181364.517796	0.748010311850558	-0.418869936067	0.00016201419807184	1	1.15372105723415
Com_3890_pos	(2E)-3-(4-Hydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]acrylamide	C17 H17 N O3	283.11976	8.699	Full match	Full match	No results	213642.011103	205082.639644	211991.338795	215004.311341	193438.405745	196617.206574	192066.178018	197740.698881	184894.3263	180478.31605	177195.244707	171953.364562	1.11902964462238	0.162248255781	0.00251968482671272	0.944444444444444	0.44673365192965
Com_3894_pos	Metyrapone	C14 H14 N2 O	226.10994	8.486	Full match	Invalid mass	No results	219172.969649	212942.18461	222808.835951	225443.257648	216559.068487	188555.366308	197872.344148	197630.060072	198288.511457	220960.876079	202112.720495	194677.849534	1.0610290842485	0.0854642030255	0.105928870320901	0.75	0.234504768156734
Com_389_pos	2-(14,15-Epoxyeicosatrienoyl) glycerol	C23 H38 O5	376.25742	14.747	No results	Invalid mass	No results	157533.658919	102055.276316	169782.396249	190782.70156	196463.330809	235750.622371	150239.303236	176942.974651	155814.563749	101832.152986	147223.530625	117062.459327	1.23937040959414	0.30960742898	0.195787935971309	0.805555555555556	0.826445655478587
Com_38_pos	Erythorbic acid	C6 H8 O6	176.03183	1.25	Full match	Invalid mass	No results	81917798.6804	84913295.2046	83737533.7794	86011740.1275	79183032.1384	84527599.9931	87248588.5567	84490808.2989	84770672.9065	107513395.745	85444870.0656	78895400.149	0.946868541687565	-0.0787639515803	0.308358286935994	0.666666666666667	0.19824271748788
Com_3902_pos	6¡ì-isovaleroxylabda-8,13-dien-7a,15-diol	C25 H42 O4	406.30704	15.66	Full match	No results	No results	198620.173648	208334.355836	178047.323022	199987.42935	199855.941392	167447.454026	205593.474919	191095.536834	210071.121034	190039.484978	207303.332903	217440.495627	0.943308795744399	-0.0841979749272	0.177044909624102	0.722222222222222	0.242777715154229
Com_3908_pos	8-((2,4-Dimethylphenyl)thio)-3-(pent-4-yn-1-yl)-3H-purin-6-amine	C18 H19 N5 S	337.13657	1.108	Full match	No results	No results	167887.40367	131656.472002	133888.468497	148252.243874	200704.085681	100667.628655	150858.50394	183021.110807	165119.527851	167927.229745	210260.876821	123215.81279	0.882700519382861	-0.180004048279	0.294904252999591	0.694444444444445	0.550992016385318
Com_3909_pos	Flutemazepam	C16 H12 Cl F N2 O2	318.05727	1.32	Full match	No results	No results	165241.196577	165516.674641	171401.740855	170785.345787	153865.245459	171006.983628	195826.003983	187673.432035	169681.824512	174380.850019	186670.849678	151226.975906	0.936513099280388	-0.0946289208839	0.175171112017651	0.75	0.248734707811515
Com_390_pos	Biacetyl	C4 H6 O2	86.0366	0.985	Full match	Invalid mass	No results	6918616.43238	7041265.02804	6918641.55004	7023313.91522	6807638.88526	6614420.60338	6467448.9008	6964542.98437	6860064.45127	6622302.25538	6949089.54105	6495204.73127	1.02391664442887	0.0340982724044	0.186458142341409	0.694444444444444	0.0959591000482227
Com_3911_pos	b-D-Glucosyloxyazoxymethane	C8 H16 N2 O7	252.09686	1.007	Full match	No results	No results	176998.981517	230983.009768	168617.008571	177947.140826	129734.38278	135222.328271	173835.724254	147557.876299	195645.458116	167619.204126	165647.18936	153783.36942	1.01535126158841	0.0219789152764	0.994207300382914	0.555555555555556	0.164081471900475
Com_3922_pos	7-Oxobenz[de]anthracene	C17 H10 O	208.09403	5.619	No results	Invalid mass	No results	114841.904354	121508.778503	130621.864959	134842.226655	104017.448909	139203.776776	105021.884891	145217.411017	137327.009105	127442.051602	121146.537765	137624.994566	0.962852628763519	-0.0546130943493	0.581861433392228	0.611111111111111	0.154841232238434
Com_3925_pos	isorhamnetin 3-glucoside	C22 H22 O12	478.10999	9.859	Full match	Invalid mass	No results	163109.506887	229318.234998	155495.595306	203806.982365	170367.423052	202801.701138	180724.29143	186438.329794	201428.798654	179428.782158	186321.237806	187686.243788	1.00255943784445	0.0036877709859	0.923221795139152	0.5	0.0753544365847028
Com_392_pos	(Hydroxyethyl)methacrylate	C6 H10 O3	130.06278	1.177	Full match	No results	No results	5753289.14015	4029513.59921	5139717.45186	5227418.16799	5779511.14081	4851571.70692	7340757.79562	5360844.02839	7214447.32543	5120426.31296	6039054.14584	4920262.87673	0.855128310337731	-0.225787185065	0.12426578962895	0.722222222222222	0.598974450095943
Com_3935_pos	Benzaldehyde	C7 H6 O	106.04163	13.098	Full match	Invalid mass	No results	133718.995624	144293.528196	196120.646784	145867.346677	204312.194344	165545.092537	197954.077586	172105.943316	199811.915332	160020.060645	195347.506845	173602.021158	0.900819437332692	-0.150690137539	0.19741679558491	0.694444444444444	0.454456648465652
Com_3941_pos	2-Hydroxy-5-[(3R,4S,5R,6R,7S,16R,17S,18S,19R,20S)-4,5,6,11,17,18,19,27-octahydroxy-10,13-dioxo-2,9,14,21,31,32-hexaoxa-24-oxoniapentacyclo[20.6.2.1~3,7~.1~16,20~.0~25,29~]dotriaconta-1(28),22(30),23,25(29),26-pentaen-23-yl]phenolate	C31 H32 O19	708.15636	15.217	Full match	No results	No results	72095.4442965	65304.9988295	75656.9796143	89137.6888448	96874.201697	98168.9005341	109666.055341	107535.653152	125427.433581	126983.737009	119583.911894	116384.505494	0.70472136421864	-0.504875143644	0.00220087353387423	1	1.42858656320081
Com_3949_pos	Cinnamic acid	C9 H8 O2	148.05219	6.982	Full match	No results	No results	175930.170389	125935.945457	155345.3728	177163.451164	148280.398518	212606.638085	151257.150422	122589.061575	153329.366937	118439.049755	175803.14482	153498.57927	1.13755100502093	0.185931233699	0.222465585562767	0.75	0.51359673428403
Com_394_pos	Ferulaldehyde ËÉ°ØÈ©	C10 H10 O3	146.03655	8.412	No match	Invalid mass	Invalid mass	503248.931835	494623.829864	456558.289744	468014.406614	449223.144095	465915.165035	577171.38954	559913.482187	572700.450547	550756.189516	575969.318457	587474.758669	0.828737064890904	-0.271013647386	2.53973217196777e-05	1	0.747597636875876
Com_3959_pos	renzapride	C16 H22 Cl N3 O2	323.14131	6.185	Full match	No results	No results	217496.421493	191773.938795	222604.196666	165357.002721	208022.676154	145797.430767	182866.648706	158737.192726	123813.368325	196205.432294	128989.667778	151787.892618	1.22140430743459	0.288540838147	0.0741096006167965	0.805555555555556	0.814756654003524
Com_3962_pos	4-Nitrobenzaldehyde	C7 H5 N O3	151.02668	6.342	Full match	No results	No results	208695.528276	176397.792	175736.046785	180817.658101	164613.498244	184160.249619	168721.402176	185245.556879	184293.918976	185527.014628	195688.70639	131835.612707	1.03719975934045	0.052693776558	0.54841232065354	0.583333333333333	0.178395016609683
Com_3963_pos	(1S,3S,3aS,6aS,7S,9aR,9bS)-6a-Isocyano-3-(2-isothiocyanato-2-methylpropyl)-1,7-dimethyl-4-methylenedodecahydro-1H-phenalene	C22 H32 N2 S	356.22965	8.888	Full match	No results	No results	81582.614106	70887.8246399	69746.5906074	64216.4522467	62634.0152544	56166.0434217	73299.8925452	58893.4616412	43236.7976749	61646.5442732	61910.4899947	69831.1876409	1.09873468649016	0.135843058084	0.300805538963623	0.666666666666667	0.416860712798613
Com_3967_pos	gitogenin	C27 H44 O4	432.32283	10.905	Full match	No results	No results	3119.9405304	176195.762024	142671.820897	170723.643869	175064.488948	211649.163582	192504.766784	160620.597762	193583.829995	173272.331196	161205.092881	2840.33689511	0.994794122923504	-0.00753011050721	0.994101657475852	0.527777777777778	1.23704966053012
Com_3970_pos	(7R)-7-(5-carboxy-5-oxopentanamido)cephalosporanic acid	C16 H18 N2 O9 S	414.07285	0.953	Full match	No results	No results	188403.901323	158326.837245	198686.574794	179285.51917	153572.028063	188324.559561	136281.331776	172040.873986	160137.789641	195257.190049	120315.074201	128978.320773	1.16822240949096	0.224314964735	0.0942149144365365	0.75	0.655317104105554
Com_3975_pos	N-{1-Oxo-1-[(2-oxoethyl)amino]-2-propanyl}dodecanamide	C17 H32 N2 O3	312.24167	15.169	Full match	Invalid mass	No results	181474.212108	162709.752662	166959.552948	178310.00457	175113.910909	154385.219879	153040.921764	199380.873495	199547.373978	159340.804375	181348.225871	174277.022775	0.955027664115866	-0.066385570844	0.436554587402401	0.583333333333333	0.17577449000019
Com_3976_pos	(�6Ó1)-Microcarpalide	C16 H28 O5	300.19289	14.84	Full match	Invalid mass	No results	104781.612788	106247.070066	90924.1981778	102720.904621	98509.9891152	121833.128304	94426.1358944	144202.610146	119761.938578	122220.03954	114564.881634	104310.4882	0.893537281784462	-0.162400169623	0.164891552746913	0.722222222222222	0.42658430317197
Com_397_pos	4-Oxobutanenitrile	C4 H5 N O	83.03698	0.998	Full match	No results	No results	2204067.91072	2104252.30351	2277430.52617	2510699.97959	2297857.05161	2076774.76902	1676457.88366	1695245.13291	1862613.58373	1559324.55407	1798167.53899	1638031.37594	1.31684194956743	0.397082200372	3.19764611819235e-05	1	1.08791630349563
Com_3980_pos	Primobolan	C27 H42 O3	414.31205	11.1	Not the top hit	Full match	Partial match	160243.069047	175001.226878	141734.256074	169590.964694	173178.538061	210590.120623	191591.4593	159663.534882	192644.54173	172443.226922	159946.917423	160733.023497	0.993554115688304	-0.00932954632642	0.877860956081729	0.527777777777778	0.10871842539632
Com_3982_pos	decytospolide A	C14 H26 O3	242.18724	13.068	Full match	No results	No results	154754.580104	156935.109679	155998.356292	168269.468455	194274.44101	210485.661812	114722.741843	119710.806607	133418.274708	111300.390549	116885.850254	116165.571101	1.4612641190204	0.547216964427	0.000353784898549584	1	1.48936661410248
Com_3985_pos	Istamycin C0	C16 H34 N4 O4	346.25742	0.819	Full match	No results	No results	150325.447314	140450.384907	152676.94258	170902.976057	105801.016269	125378.750076	88108.5066554	119997.854794	120116.776237	152069.882549	124966.097013	91226.5436736	1.21400276365157	0.279771705862	0.0973249887794885	0.805555555555556	0.793307906485804
Com_398_pos	FARNESYL ACETONE	C18 H30 O	262.2287	13.942	Full match	Invalid mass	No results	7261832.7525	6582374.45688	6021217.56415	6563633.68503	6480809.19623	6911539.18848	4321999.87253	4854835.2591	4698618.76273	4574539.66498	4448675.85405	4595225.19506	1.44837271730253	0.534432906434	1.19315319301962e-06	1	1.46132272551032
Com_3992_pos	(S)-(3,4-Dimethoxyphenyl){(3R,6S)-6-(3,4-dimethoxyphenyl)-5-[(2E)-3-(3,4-dimethoxyphenyl)-2-propen-1-yl]tetrahydro-2H-pyran-3-yl}methanol	C33 H40 O8	564.27395	8.701	Full match	No results	No results	113050.160066	129086.646812	125010.330453	147609.109273	146497.835597	167133.656094	160894.045291	193908.826236	176505.252499	203669.563517	215689.981033	193683.046141	0.723893232766374	-0.46615116542	0.00124884883029711	0.972222222222222	1.30004064251792
Com_3993_pos	N,N'-Dihydroxyoctanediamide	C8 H16 N2 O4	204.11062	1.084	Full match	No results	No results	94688.9570236	166543.632045	92584.5725691	168059.635687	171496.83067	193307.15344	126619.871476	205587.770349	216381.460512	129356.600002	147360.892912	133887.019092	0.924402298113747	-0.11340724846	0.579760805737149	0.444444444444444	0.467058473705295
Com_3997_pos	dimethyl telluride	C2 H6 Te	159.95238	0.874	Full match	No results	No results	140889.583597	100051.482708	123918.128969	94031.4898136	121027.236501	130621.503953	150765.81182	153913.834259	103456.168205	101877.824337	115064.37662	86250.0380924	0.998891330395161	-0.00160035943983	0.923654570492898	0.5	0.0907073443323024
Com_399_pos	(9Z,11E,13S,15Z)-13-Hydroperoxy-9,11,15-octadecatrienoic acid	C18 H30 O4	310.21317	11.585	Full match	Invalid mass	No results	7075716.73167	6706871.58201	6640911.63675	6812791.65917	6735025.89353	6911194.67252	6648005.20973	6627939.03351	6534890.41362	6513367.01075	6390096.9769	6346509.32737	1.04663764776913	0.0657620590327	0.00412015339459125	0.972222222222222	0.179965298116686
Com_4007_pos	(1R,2R,3S,4R,5R,6R)-2-(beta-L-Arabinopyranosyloxy)-3,4,5,6-tetrahydroxycyclohexyl 1H-indol-3-ylacetate	C21 H27 N O11	469.15733	8.323	Full match	No results	No results	140579.293022	100300.188835	156995.266035	129693.590139	150229.101836	166109.195618	165539.107555	191871.931519	172946.933515	149911.092685	146864.466352	192946.830081	0.827294267358317	-0.273527509692	0.0537613500081712	0.805555555555556	0.780117688416564
Com_4012_pos	4-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde	C9 H11 N O6	229.05806	1.363	Full match	No results	No results	139267.469277	144462.683379	154601.469222	159613.154533	143334.589193	141176.864954	159831.685586	187631.814711	155150.960447	157139.772319	153172.365234	152598.267243	0.91396530742319	-0.129788690828	0.0494481137797279	0.833333333333333	0.350372231388511
Com_402_pos	Cinalukast	C23 H28 N2 O3 S	412.18331	5.497	Full match	Invalid mass	No results	6356320.16059	6770852.94478	6398823.30096	6351570.27266	6603203.39937	6806788.68378	6556826.4301	6184936.29065	6155987.27165	5625519.25572	6089451.20445	6618105.62299	1.05524273574822	0.0775748978707	0.0805844160141922	0.805555555555556	0.218722468863234
Com_4041_pos	[(4aR,5S,6R,6aS,6bR,8aR,9S,10S,12aR,12bR,14bS)-9-Formyl-5,6,10-trihydroxy-4a-(hydroxymethyl)-6a,6b,9,12a-tetramethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-3,4-diyl]bis(methylene) (2Z,2'E)bis(2-methyl-2-butenoate)	C40 H60 O9	684.4245	15.988	Full match	No results	No results	102005.783114	126058.971524	112177.785388	107591.081833	149118.233004	116079.911355	130352.300835	118442.014219	88702.306805	129034.754941	133927.082927	85594.267626	1.03932502239164	0.0556468908787	0.647634364011348	0.527777777777778	0.194102405757736
Com_4044_pos	5-Hydroxytryptophol	C10 H11 N O2	177.07863	1.24	Full match	No results	No results	159920.952074	145911.547275	151217.687709	153585.314932	112240.905823	183572.407513	165145.989895	181346.565673	136139.452583	164224.479838	140902.256697	151063.520125	0.965516955979397	-0.0506264995203	0.620896016591564	0.527777777777778	0.160809000469492
Com_404_pos	L-Tyrosine	C9 H11 N O3	181.07355	1.293	Full match	Full match	Full match	250831.82491	156666.796179	214931.670571	260952.749184	236184.900788	273673.022396	271625.897268	271291.060428	264112.086441	278206.190643	278102.721262	296227.629027	0.83952148475655	-0.252360848278	0.0703034371743739	0.916666666666667	0.757544731611351
Com_4050_pos	1-Butyl-4-piperidinone	C9 H17 N O	155.13065	15.006	Full match	No results	No results	177211.535306	133808.122661	116102.10282	51636.8621171	50170.0498707	41620.6816378	44767.4642926	138904.923392	67134.1356648	59815.6799098	83620.9199097	67211.8398011	1.23641395194983	0.306161839069	0.681825318855701	0.5	0.893435684929663
Com_4057_pos	Pentoxifylline	C13 H18 N4 O3	278.13687	0.899	Full match	No results	No results	154144.480242	154880.707057	190576.894487	128207.617065	149115.543665	134320.203775	197408.936593	207729.157733	178693.370723	208382.306425	156056.154569	150668.605049	0.829205110667571	-0.270199086602	0.0440068671151998	0.861111111111111	0.756635255654374
Com_4058_pos	1-Naphthol	C10 H8 O	144.05726	10.132	Full match	No results	No results	188535.180496	154286.319137	162153.800497	151451.51241	131080.479351	139154.923478	143273.564768	163254.491216	160973.004602	147993.223957	134548.687289	150299.554397	1.02923297342206	0.041569582385	0.694861718797125	0.555555555555556	0.172609052276844
Com_4059_pos	4-(2-Pyridylazo)Resorcinol	C11 H9 N3 O2	215.06892	5.709	Full match	No results	No results	168133.439889	176376.832562	213425.662032	185404.186185	179508.745318	200128.069298	152209.964171	185636.268521	196039.913068	189716.166375	189522.878252	202028.476899	1.00701541700261	0.0100857705969	0.889506278886531	0.583333333333333	0.0655118836551268
Com_4060_pos	Lisuride	C20 H26 N4 O	338.21205	14.268	Full match	No results	No results	175224.379384	197879.029616	182329.984574	169261.165959	138754.387183	171620.581106	149951.409957	172283.682532	156884.666307	196611.137786	183264.312317	204304.070685	0.973450793860178	-0.0388200396686	0.713404037243415	0.583333333333333	0.112508206989074
Com_4075_pos	Indole-3-carbidol	C9 H9 N O	147.06812	7.603	Full match	No results	No results	146388.58562	146651.46452	135380.099321	155117.730731	150131.43731	139936.3282	147788.109137	129063.615994	119418.732951	124861.050839	153632.710993	129421.093927	1.08632379958474	0.119454190092	0.0965722285957072	0.75	0.340844481804686
Com_408_pos	N-(6-Methoxybenzo[d]thiazol-2-yl)-2-(4-methylpiperidin-1-yl)acetamide	C16 H21 N3 O2 S	319.13673	1.048	Full match	No results	No results	6052006.6741	5584430.66533	5747362.3614	5900713.77612	5669507.91924	5214992.83206	5878682.16684	5285756.63214	5745416.09741	6240139.58509	5491649.2833	5677686.01137	0.995620090809452	-0.00633275185375	0.898139556809123	0.5	0.0489697211350085
Com_4111_pos	Sulforidazine	C21 H26 N2 O2 S2	402.14891	7.807	No results	Invalid mass	No results	195208.595766	194120.343739	180906.990859	181284.10502	173464.346841	171945.461906	190839.918934	179033.284253	202660.468741	170091.48603	179767.87409	181560.404315	0.993637782173912	-0.0092080631178	0.858374475442042	0.5	0.0685085382301733
Com_4112_pos	4-chloro-5-(ethylthio)-2-phenylpyridazin-3(2H)-one	C12 H11 Cl N2 O S	266.02919	8.172	Full match	No results	No results	144041.393874	131366.137046	101007.230917	107181.16726	106459.686132	108726.721283	148410.938861	122980.575317	110578.173729	118636.669644	125748.866988	118167.425836	0.938564241343146	-0.0914725991703	0.362380746199349	0.722222222222222	0.29870407245615
Com_4117_pos	Poly THF n5	C20 H42 O6	400.27862	13.892	No results	Invalid mass	No results	130805.31724	97086.5269127	127126.210885	134690.122184	109866.093448	120124.272101	110195.652423	179103.898446	171775.45306	148294.27171	126873.026433	149795.039314	0.81226660452583	-0.299974764154	0.0542437811934501	0.805555555555556	0.794089259832997
Com_412_pos	Volkenin	C12 H17 N O7	287.09952	1.083	Full match	Invalid mass	No results	5365131.41619	5173103.06934	5721634.69856	5896910.47706	5488273.00319	5030847.63068	5563095.14029	5314392.07377	4872489.36364	5225203.20298	5399254.01617	5841446.63423	1.014279288903	0.0204549632245	0.692402203008867	0.555555555555556	0.0564496257590011
Com_4132_pos	Phenyl phosphate	C18 H15 O4 P	326.06943	13.047	Full match	No results	No results	167795.735134	180489.681832	160823.44649	151744.998363	184174.328362	196618.743488	97348.7394836	130563.11925	185898.669956	162063.989433	183120.560761	143863.872468	1.15372055857632	0.20629383267	0.175277427332685	0.694444444444444	0.64791450889182
Com_413_pos	Dehydroglycine	C2 H3 N O2	73.01622	0.984	Full match	No results	No results	3021506.15182	2761252.16451	3020279.14119	3150890.675	2793431.24266	2870012.22763	4287455.087	4375664.81628	4405965.10418	4261296.88275	4346543.1223	4044116.91845	0.684940044423483	-0.545950386228	2.49067354608263e-07	1	1.50063526240154
Com_4143_pos	(4S,6Z,8Z,10Z,12R,20S,22Z,24Z,26Z,28R)-4,20-Bis[(3S,4E)-3-hydroxy-2-methyl-4-hexen-2-yl]-12,28-dimethoxy-3,15,19,31-tetraoxa-33,34-diazatricyclo[28.2.1.1~14,17~]tetratriaconta-1(32),6,8,10,14(34),16,22,24,26,30(33)-decaene-2,18-dione	C44 H58 N2 O10	774.40673	10.297	Full match	No results	No results	119120.587642	162979.704434	168903.981793	123231.223472	131994.895191	122546.079267	138729.820333	152314.906474	77117.4656388	200415.885099	131911.890426	183887.310816	0.937129991552843	-0.0936789134265	0.838400870530551	0.638888888888889	0.128938565817378
Com_4145_pos	(7S,10S,13S,16S)-10-Benzyl-16-[(2S)-2-butanyl]-7,13-bis[(1R)-1-hydroxyethyl]-18-thia-3,6,9,12,15,20-hexaazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11,14-pentone	C28 H38 N6 O7 S	602.25484	12.328	Full match	No results	No results	150900.101325	188090.901893	194008.739667	193517.656033	182869.878383	195683.004028	203062.118162	202725.037974	187137.402937	160622.664138	197750.881803	194806.790555	0.964196458457995	-0.0526009642348	0.508455958722449	0.722222222222222	0.170902054158619
Com_4146_pos	alismorientol A	C15 H28 O4	272.19779	13.857	Full match	Invalid mass	No results	107044.638704	112162.881955	128452.456747	117351.886362	124400.651393	124976.468835	117254.234093	148619.288434	153191.698573	146498.714531	130516.526089	137248.876977	0.857270890177735	-0.222176939368	0.0138287498880606	0.888888888888889	0.601775788808624
Com_4147_pos	2-AI	C9 H11 N	133.08891	10.172	Partial match	Full match	No results	173059.228735	176838.879142	178137.511431	181647.443456	173529.4832	192235.06585	170742.707339	186010.918487	169629.474387	183384.94236	176964.972519	195443.972378	0.993781631162078	-0.00899921920611	0.84098834309068	0.527777777777778	0.048734369970811
Com_4148_pos	Aprobarbital	C10 H14 N2 O3	210.09986	5.451	Full match	No results	No results	174070.373155	178552.752512	180422.551672	187328.069561	167962.58042	195643.281954	162770.761764	153249.964589	182629.011655	175013.778101	168148.380726	176449.276141	1.06453986270136	0.0902299738811	0.0938930273715921	0.75	0.254685937764369
Com_4149_pos	Butabarbital	C10 H16 N2 O3	212.11558	6.074	Full match	Invalid mass	No results	169266.778559	157726.051228	166126.94237	153913.391374	151110.387066	167917.956967	141394.551958	152064.379502	155283.660237	154503.956822	145669.949657	145113.271578	1.08056973072588	0.111792174397	0.0128290952490052	0.861111111111111	0.305265764543987
Com_4157_pos	(3beta,22R,25R)-26-(beta-D-Glucopyranosyloxy)-22-hydroxyfurost-5-en-3-yl 6-deoxy-alpha-L-mannopyranosyl-(1->2)-[6-deoxy-alpha-L-mannopyranosyl-(1->4)]-beta-D-glucopyranoside	C51 H84 O22	1048.54245	12.106	Full match	No results	No results	155587.659426	133825.923794	139803.576664	86500.5549126	150480.570011	195114.007031	156591.318515	165529.106484	175680.159936	155351.384702	175321.012805	174605.144179	0.858669199317548	-0.219825652023	0.165980558371987	0.805555555555556	0.708258022673819
Com_4163_pos	Benzene	C6 H6	78.04679	11.568	Full match	No results	No results	143579.429938	165830.788412	194994.047007	167657.119721	157126.448211	165939.257596	187768.73608	164701.383892	155357.687043	99780.6750897	146394.46082	140407.652466	1.11260655454367	0.153943509877	0.250651323089685	0.75	0.477291827075513
Com_4168_pos	N-Hydroxy-4-acetylaminobiphenyl	C14 H13 N O2	227.09401	10.42	Full match	No results	No results	156820.220139	149577.763136	175280.767947	165794.306502	118051.211764	163532.729297	157348.735167	142375.840215	123648.336387	166781.869549	157522.378853	145515.909163	1.04015249410493	0.0567950537136	0.624600066843315	0.611111111111111	0.14322509632062
Com_4186_pos	1-linoleoyl-sn-glycero-3-phosphoethanolamine	C23 H44 N O7 P	477.28415	14.341	Full match	No results	No results	41055.9969804	39326.1515522	31373.0553531	30169.9009307	31457.3248413	30976.4574088	31011.4473819	34974.9019908	24909.9096787	22051.1692875	22212.6924311	23342.6445966	1.28930802307354	0.366596972989	0.0231859321881071	0.833333333333333	1.04495723036218
Com_4187_pos	Misoprostol	C22 H38 O5	382.27083	13.895	Full match	Invalid mass	No results	70451.7208422	62292.2419903	55683.3277954	51020.0753778	51790.0804013	53430.6964173	54963.1003587	54188.9500375	50173.8459035	53787.5515346	48624.863174	50089.7402636	1.10531474451529	0.144457243548	0.134497458268492	0.75	0.395614268874805
Com_4190_pos	tert-Butyl 4-(1,4-oxazepan-3-yl)piperidine-1-carboxylate	C15 H28 N2 O3	284.21037	14.892	Full match	No results	No results	38068.9188747	35326.9967832	53676.4650218	40735.6211353	38587.9378496	27336.6021554	64549.3823493	49119.6979402	62095.8807921	77741.85527	51876.341305	57939.9451199	0.643318688059817	-0.636394496084	0.00279581733749447	0.944444444444444	1.78795323691104
Com_4192_pos	2-Phenylpent-2-enal	C11 H12 O	160.08848	12.275	Full match	Invalid mass	No results	117487.794098	124858.351081	106084.455163	107204.925248	122790.303352	144292.452254	120302.430517	148596.892748	172739.138698	150405.240563	142152.350051	107023.865721	0.859131203952281	-0.219049622619	0.119346804296291	0.75	0.574574902536894
Com_4197_pos	Trimethylolpropane trimethacrylate	C18 H26 O6	338.17162	11.06	Full match	Invalid mass	No results	119174.287328	141449.485838	134460.091539	128573.809687	178947.803277	158635.010515	141339.219325	139475.95018	116107.817339	125517.096213	137900.895924	167063.045437	1.04089472950026	0.0578241695908	0.646421597614883	0.416666666666667	0.20777931375949
Com_4203_pos	2-({6-O-[(2R,3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-D-glucopyranosyl}oxy)-2-methylbutanenitrile	C16 H27 N O10	393.16446	5.862	Full match	No results	No results	140737.587071	128441.290043	120314.870676	141861.800637	124872.322831	163195.017001	126952.745067	159131.661726	148481.590023	104942.01923	124712.399403	156006.138344	0.999020190787187	-0.00141425885747	0.957625681408508	0.5	0.0681657345503667
Com_4204_pos	10-Oxo-8-azatricyclo[5.3.1.0~3,8~]undec-5-yl 1H-indole-3-carboxylate	C19 H20 N2 O3	324.14897	6.22	Full match	Invalid mass	No results	155759.284555	173787.81825	186923.91438	149282.98088	149674.587957	146454.948573	133961.487826	149307.603419	201306.624474	162535.913912	136813.6043	142101.849716	1.03872073677023	0.0548078334229	0.567890647912625	0.666666666666667	0.190978755647017
Com_420_pos	Alpha-Linolenic acid	C18 H30 O2	278.22355	14.103	Full match	No results	No results	4753691.52974	4730147.43261	3902617.79359	4784382.47911	6304141.75992	4801924.99569	3797512.36219	4129871.82565	3701546.06148	3601989.08423	3758115.43713	3737599.22306	1.28822006808066	0.36537907172	0.00991111147223757	0.972222222222222	0.969523039646703
Com_4216_pos	5,5'-Dehydrodivanillate	C16 H14 O8	334.06771	5.862	Full match	No results	No results	125605.236941	114489.249991	132559.611691	182569.574695	138446.512301	163693.594333	151698.111875	160931.412546	158020.201814	130671.4655	180314.301546	162914.858409	0.907695157190927	-0.139720234653	0.239590399840505	0.638888888888889	0.444439990921928
Com_4220_pos	1-Naphthyl glucuronide	C16 H16 O7	320.08837	7.002	Full match	No results	No results	155692.903186	148487.521339	145243.636142	201565.847873	149213.988501	148208.56794	147821.714805	144297.401747	115173.625355	108696.10454	120647.418508	132853.87159	1.23252062624137	0.301611790317	0.0158349520825183	0.972222222222222	0.826908401394953
Com_4221_pos	Homoveratrumic acid  ¸ß޼«Ëá	C10 H12 O4	196.07318	7.528	Partial match	Invalid mass	Full match	161246.698196	195329.289425	132587.448632	162017.292367	148334.16817	163610.759465	146020.919677	157432.34332	164623.305193	131682.831329	157938.99774	165034.824811	1.0437747695855	0.0618104342661	0.550984082868923	0.583333333333333	0.15447616123477
Com_4226_pos	FENAMIC ACID	C13 H11 N O2	213.07831	7.537	Full match	No results	No results	203248.582907	170739.136128	170035.059985	169626.15325	166038.659697	175500.055049	144043.849789	139878.865936	145310.842825	147465.358459	152357.139767	139029.904274	1.21553359270975	0.281589764503	0.000658627057162894	1	0.764887557230142
Com_4231_pos	bisphenol A	C15 H16 O2	228.11616	10.163	Full match	No results	No results	118251.473577	137573.054702	148195.570037	115741.958275	144968.355733	167416.244928	156013.010963	151310.859407	198757.899408	121583.85514	124591.816694	132639.502056	0.940388214928911	-0.0886716358307	0.573552014343769	0.611111111111111	0.225673445712171
Com_4233_pos	4-(2-Aminophenyl)-2,4-dioxobutanoic acid	C10 H9 N O4	207.05258	5.913	Full match	No results	No results	168550.943338	188371.270227	186108.76489	189823.599686	152600.849916	168464.158882	176796.251442	160538.741943	160510.868664	184312.146003	194329.610626	165915.188369	1.0110483009199	0.0158519209136	0.830192460842064	0.583333333333333	0.0428272657110336
Com_4236_pos	Esmeraldic acid	C30 H22 N4 O5	518.16142	0.966	Full match	No results	No results	165784.932111	152100.682429	154718.437353	194568.121417	161355.627863	167833.10109	144254.37222	156465.701561	198238.244545	146898.77435	151673.724232	138040.727288	1.06497563809429	0.090820428383	0.320678166855334	0.777777777777778	0.266714808265249
Com_4238_pos	leucoline	C9 H7 N	129.05761	5.9	Full match	No results	No results	102317.547756	80426.2518875	79756.0522888	80342.9651306	113658.7499	87578.129922	72106.6068392	81009.3301158	78580.8071648	79620.7664488	84986.439479	73098.8592817	1.15908913639077	0.212991516892	0.074500966590415	0.833333333333333	0.552259510456464
Com_4239_pos	Tricine	C6 H13 N O5	179.08004	1.129	Full match	No results	No results	169238.865742	145634.684508	141284.908474	143238.295124	142029.965337	133290.683576	195437.557533	172982.06004	141550.896212	155755.735322	136721.088016	180597.298157	0.889804360217941	-0.168439926864	0.132512556180903	0.722222222222222	0.451618365047363
Com_423_pos	risarestat	C16 H21 N O4 S	323.12037	0.982	Full match	Invalid mass	No results	6085808.77838	6085381.99331	5815385.55552	5795476.27952	5833376.5555	5537662.57482	5697577.20033	5914629.31194	6102666.64324	5872139.59657	5349718.90189	5734894.79606	1.01388643499935	0.0198960657153	0.558701647553348	0.555555555555556	0.0715245931542895
Com_4246_pos	({(3E)-3-Benzyl-6-[(4-methoxybenzyl)oxy]-1,3-hexadien-2-yl}oxy)(dimethyl)(2-methyl-2-propanyl)silane	C27 H38 O3 Si	438.25796	14.16	Full match	No results	No results	17319.5790434	14329.3365287	13162.7326257	12502.0716748	11952.1966909	12745.4959854	15230.346159	10924.0235122	13280.6179889	14906.962291	10143.9532184	17946.1545459	0.994897068226147	-0.00738082233787	0.954105101108518	0.555555555555556	0.125367027159276
Com_4247_pos	Pioglitazone	C19 H20 N2 O3 S	356.12099	1.097	Full match	No results	No results	78205.4977352	179803.940912	95603.3838086	199550.003815	78577.2370396	59709.8915632	62027.683859	74827.4942003	50490.2517117	69675.2518306	62496.4352488	72169.4400415	1.7653144911594	0.819925222827	0.0647046181815835	0.861111111111111	1.87065982145128
Com_4255_pos	Oxomemazine	C18 H22 N2 O2 S	330.13898	0.932	Full match	No results	No results	171583.866561	194725.587595	161189.827335	182309.209836	151983.26262	170318.14857	166813.131639	172911.737866	164115.954246	191930.146693	191168.569968	180010.279457	0.967346245621675	-0.0478957238699	0.462239374205234	0.611111111111111	0.13708241393401
Com_4258_pos	fentin	C18 H16 O Sn	368.02092	6.605	Full match	No results	No results	187870.199111	196214.160826	168953.885041	170601.611761	173238.775956	118211.709782	179989.756812	197334.887539	184760.030831	152799.741747	155758.11205	171510.459593	0.974031983411493	-0.0379589493235	0.690555275405694	0.527777777777778	0.238601137934879
Com_4275_pos	cyclofenil	C23 H24 O4	364.16857	13.749	Full match	No results	No results	64414.1831082	46953.069685	49756.281123	38338.1736188	55535.3859945	46995.6841901	50955.0565741	55681.7352892	55617.4168531	57370.1266562	58967.0329439	70822.2445358	0.864284523016723	-0.210421768178	0.104802856359274	0.833333333333333	0.62058594331661
Com_4289_pos	Flutoprazepam	C19 H16 Cl F N2 O	342.09365	6.438	Full match	No results	No results	120430.082041	135669.725578	144141.87523	105203.073025	149962.231127	157290.25959	148080.700021	161910.132801	104296.159825	158734.403969	116849.950768	151647.918382	0.965750018629978	-0.0502782945996	0.75554890562797	0.611111111111111	0.134609430955153
Com_428_pos	N-BOC-4-HYDROXY-D-PROLINE, CIS-	C10 H17 N O5	231.10997	1.087	Full match	No results	No results	2290905.74231	5212926.38474	5178408.64231	5274210.13666	2301443.08729	5192903.29744	3455473.75609	5169564.35513	5115941.11191	4766791.81931	4982036.96471	4708933.00511	0.902550836566949	-0.147919900176	0.413936813982568	0.666666666666667	0.660630777569542
Com_4290_pos	Benzenesulfonamide	C6 H7 N O2 S	157.01947	10.899	Full match	No results	No results	156024.797984	145177.642783	133581.368092	137207.829966	124793.955939	129841.614528	128384.290914	143445.537848	125528.036952	125567.070599	130867.728779	129932.535269	1.05474113746915	0.0768889652695	0.216688377270954	0.694444444444444	0.218081769266421
Com_4295_pos	(3beta,5xi,9xi,15alpha,16alpha,18xi,22alpha)-15,16,28-Trihydroxy-22-[(3-methyl-2-butenoyl)oxy]olean-12-en-3-yl 2-O-(6-deoxy-alpha-L-talopyranosyl)-beta-D-allopyranosiduronic acid	C47 H74 O16	894.50092	9.925	Full match	No results	No results	134492.188923	127609.344329	144809.927731	157613.8316	161659.779814	184678.000979	146193.236591	124429.85493	171806.537135	180233.494202	177936.107526	170207.589888	0.938253681737418	-0.0919500485826	0.454550053747172	0.638888888888889	0.29796962718585
Com_4311_pos	etacelasil	C11 H25 Cl O6 Si	316.11211	6.237	Full match	No results	No results	121102.152636	113877.203379	116465.073768	138540.139911	101721.611203	121344.46369	151262.994437	150553.837694	119924.677533	103926.192904	150448.759674	148479.625017	0.864727174436659	-0.20968306754	0.106277697095776	0.777777777777778	0.55133266539428
Com_4334_pos	trans-Anethole	C10 H12 O	148.08857	8.01	Full match	Invalid mass	No results	195138.877695	177023.777654	177370.1761	171566.227848	160634.816533	135304.393419	140108.834158	174605.960382	154448.006425	164834.970909	158758.946715	147869.458252	1.08123534544257	0.112680579269	0.248191137611751	0.75	0.326109910929607
Com_4337_pos	Methyl 4-{[6-deoxy-2,3,4-tri-O-methyl-alpha-L-galactopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-6-deoxy-2-O-methyl-alpha-L-mannopyranosyl]oxy}benzoate	C30 H46 O15	646.28271	6.184	Full match	No results	No results	188307.46681	159032.8252	168437.774414	136938.658849	181487.180996	118090.38598	155535.076414	122493.436411	96171.4097128	165620.554188	102826.787958	120372.154114	1.24806036227678	0.319687711645	0.075298645718289	0.805555555555556	0.916458158780727
Com_4338_pos	6-(2-Oxo-4-tridecyl-3-oxetanyl)hexanamide	C22 H41 N O3	367.30719	14.939	Full match	No results	No results	133088.07071	140813.724573	98332.6507364	87916.3379763	131276.251378	113941.182967	126917.810651	129085.648797	129477.845141	105129.422569	100797.991206	86796.4968249	1.04005130385828	0.0566546956706	0.731067865012483	0.638888888888889	0.188530788687802
Com_4343_pos	3-(Tetrahydro-2H-pyran-2-yloxy)-2,4(1H,3H)-quinazolinedione	C13 H14 N2 O4	262.09433	5.488	Full match	No results	No results	152403.100016	141457.667825	125882.909714	151209.030665	144109.332018	144347.360572	167109.723961	140379.55417	136323.085178	150328.763455	160263.802266	164064.316866	0.935697525692997	-0.0958858564324	0.173765347241318	0.666666666666667	0.258969071488469
Com_4344_pos	acetic acid geranyl ester	C12 H20 O2	196.14584	12.451	Full match	Invalid mass	No results	100303.298295	92294.4047512	98994.2108081	114268.847954	124883.260816	128530.704917	137076.897897	140865.227317	153598.252988	139028.726806	107718.920917	138880.248457	0.806779641610401	-0.309753415644	0.0150361491448966	0.916666666666667	0.862216338768031
Com_4355_pos	N-(4,6-Dimethyl-2-pyridinyl)-1H-imidazole-1-carbothioamide	C11 H12 N4 S	232.07904	8.17	Full match	No results	No results	154438.366072	172247.226062	172068.289916	160382.952812	168273.927624	154504.023153	171760.529701	164905.35012	178079.373275	177606.322997	177869.76716	182257.995535	0.932953977766196	-0.100122179605	0.0222774456601939	0.861111111111111	0.276967510917765
Com_437_pos	L-Threonine L-ËÕ°±Ëá	C4 H9 N O3	87.03186	0.994	No match	No results	Invalid mass	2036770.52814	1903706.7872	1905894.38808	2269308.18861	1815377.43381	1966784.77854	3216840.37436	2482422.06809	2602328.80055	2559047.43101	2490298.91325	2436666.36594	0.753619240744155	-0.408092295845	0.000434504090002659	1	1.11075567653552
Com_4387_pos	2-[5-Methyl-5-(4-methyl-3-cyclohexen-1-yl)tetrahydro-2-furanyl]-2-propanol	C15 H26 O2	238.19238	12.681	Full match	No results	No results	129719.113776	133758.353	138639.456468	117676.280116	118048.738913	99233.7439297	152901.057821	166656.49812	133442.972601	151521.271339	123895.931662	126786.025552	0.861871431325836	-0.214455421887	0.0575711084856744	0.777777777777778	0.612532291209581
Com_438_pos	methocarbamol	C11 H15 N O5	241.09427	1.085	Full match	No results	No results	5312574.65753	5369642.1514	879729.57584	5169447.86494	1336796.9126	5351270.35648	5207316.91086	5475170.24634	546622.770386	4682083.23549	5677846.00527	4875947.93053	0.884922461185883	-0.176377046204	0.802997820186824	0.472222222222222	0.524247587514794
Com_4391_pos	2-amino-2-deoxy-D-glucopyranose 6-phosphate	C6 H14 N O8 P	259.04491	0.952	Full match	No results	No results	165566.323989	144346.747709	147552.050462	145910.135408	126434.811662	138976.838105	150428.922676	140095.926977	103028.479323	143071.663485	118981.611189	129577.581327	1.10647530090083	0.145971247194	0.153150271449288	0.722222222222222	0.424060088674473
Com_4393_pos	(6aS,11aR,11bS)-7-Hydroxy-9-(hydroxymethyl)-4,4,6a,11b-tetramethyl-2,3,4,4a,5,6,6a,11,11a,11b-decahydro-1H-benzo[a]fluorene-8,10-diyl disulfate	C22 H30 O10 S2	518.13045	14.447	Full match	No results	No results	64558.8819092	58307.9190827	67178.7632348	67073.7752687	84283.7220389	44268.6313965	87825.8802763	95873.7693614	80797.4165293	84231.6160563	91279.018653	87663.4566891	0.730894018748788	-0.45226586752	0.0110310456776168	0.944444444444444	1.31133847386972
Com_43_pos	Citric acid	C6 H8 O7	192.02659	2.055	Full match	Invalid mass	No results	71357540.3789	68930808.6982	63817172.5228	95101720.9216	71352811.9063	72421117.3943	51918709.575	57782946.3829	65332368.7195	74234166.6333	54320401.6084	53780717.1875	1.23956131456829	0.309829635713	0.0217092914779175	0.833333333333333	0.853297130678787
Com_4416_pos	2-[(5E)-5-Heptene-1,3-diyn-1-yl]thiophene	C11 H8 S	172.03532	1.226	Full match	No results	No results	112559.092698	100911.577553	126490.164695	100864.210651	78650.8879211	106246.553674	96760.1890656	113169.638834	56197.2793792	114770.829497	142320.186974	110708.649323	0.987057991192055	-0.0187932471384	0.92485787593235	0.583333333333333	0.0659262511519893
Com_4419_pos	6-[(2R,5S,6S)-5-Hydroxy-6-methyl-2-piperidinyl]hexanoic acid	C12 H23 N O3	229.16723	11.035	Full match	Invalid mass	No results	131139.322416	159888.018824	186719.294797	173982.839849	153039.287316	119601.419367	152581.736467	135113.968508	174563.652531	126256.973136	143049.996578	153128.099469	1.04484684732161	0.0632914889068	0.661533307309249	0.583333333333333	0.151949092102314
Com_4424_pos	Pirimiphos-methyl	C11 H20 N3 O3 P S	305.09765	5.631	Full match	No results	No results	120751.398221	118438.353754	116333.047226	139069.904134	130194.286645	117812.95688	121594.172291	126011.28585	132269.711684	91191.9751494	134972.762154	141158.441681	0.993845808202431	-0.00890605496813	0.985644419079433	0.666666666666667	0.0416468570483044
Com_4435_pos	N4-(4-tert-Butylphenyl)quinazoline-4,6-diamine	C18 H20 N4	292.17012	14.986	Full match	No results	No results	125259.383123	115660.504716	98918.020453	110806.077133	100833.217671	112444.97932	141729.56954	102131.719978	120916.308742	117152.034249	132290.565073	124460.066099	0.898795074214567	-0.15393587694	0.103326589856353	0.805555555555556	0.416750127416802
Com_4440_pos	Sildenafil N-oxide	C22 H30 N6 O5 S	490.20163	8.14	No results	Full match	No results	134558.954888	147306.146388	153495.830677	150777.622044	149011.967678	142458.327175	178025.950823	154324.055472	152375.132358	159056.961248	154613.068844	177161.21284	0.899598286081771	-0.152647182397	0.0158811824341317	0.972222222222222	0.413816252050877
Com_4443_pos	Buchananine	C12 H15 N O7	285.08382	3.228	Full match	No results	No results	163561.631315	77703.4977215	55602.6824471	115409.270146	167479.937585	169188.680005	88666.6039645	178744.721633	155409.091368	152968.016241	145891.681699	148199.786554	0.860975978365526	-0.215955108573	0.359349301793739	0.555555555555556	0.843713864597521
Com_4452_pos	Curcumin	C21 H20 O6	368.12449	9.932	Full match	No results	No results	188954.986269	157681.196514	172389.625396	143634.734112	159117.22757	161479.866545	141310.60588	142269.668493	137775.208847	127565.52371	124504.975607	112550.557551	1.25100125290751	0.323083234398	0.00175457024241784	1	0.887533335263819
Com_4459_pos	N-(4-(4-Isopropylphenylamino)quinazolin-6-yl)acrylamide	C20 H20 N4 O	332.16484	13.794	Full match	No results	No results	68157.10332	62598.8931708	61092.9693627	57531.1261819	45419.2389951	42596.8499495	42328.8136528	37974.1143451	37790.9966158	34076.9511848	38826.1991731	35115.7258963	1.49215869108231	0.577400974375	0.0026325946687795	1	1.54419247764363
Com_4460_pos	[[3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl] [3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] phosphate	C16 H24 N2 O16 P2	562.0637	1.225	Full match	No results	No results	160227.844417	148685.697842	142842.461588	153759.40038	159969.138266	175149.136315	143003.480619	105654.805359	162079.678216	168829.588892	125701.547455	139715.437164	1.11319632115729	0.154708046034	0.168733288835192	0.694444444444444	0.467573195834393
Com_4463_pos	N-acetyl-L-2-aminoadipic acid	C8 H13 N O5	203.07898	6.083	Full match	No results	No results	127549.786903	131407.481365	137872.086529	131728.620737	129431.140936	128888.966702	141603.070582	137866.288091	144230.777323	147080.908664	141523.374583	175727.31416	0.886092302306166	-0.174471105877	0.0208607095679014	0.972222222222222	0.466010349057924
Com_4464_pos	Tris(2-butoxyethyl) phosphate	C18 H39 O7 P	398.24176	13.597	Full match	Full match	No results	136693.467923	142236.839879	145878.797166	129846.246934	131275.9214	140528.780006	107059.2405	119850.452761	150911.283313	146322.476149	113906.573643	175725.501046	1.01558725406297	0.0223141939386	0.722679064055874	0.5	0.119182462102619
Com_446_pos	D-Glucosamine	C6 H13 N O5	179.07906	0.903	Not the top hit	Full match	No results	1742333.51467	3832310.14418	3605066.56415	3212024.99703	4533579.88103	1876355.96724	2306827.33499	5046644.606	3053035.59299	3366499.21675	3407913.08692	4025621.12864	0.886597729360352	-0.173648427224	0.452802644634241	0.416666666666667	0.603250864100826
Com_4476_pos	N-{[4-(Hydroxymethyl)-5-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]carbamothioyl}benzamide	C20 H22 N2 O3 S	370.1349	15.203	Full match	No results	No results	132257.084611	115548.845648	113505.133576	124556.877789	107887.78663	111859.432849	147477.593206	114360.046591	132615.922573	119391.721453	127527.899783	117728.608356	0.929539580296924	-0.105411797701	0.178149082847623	0.777777777777778	0.291723459803629
Com_4495_pos	1-{4-[(4-Isobutyl-2-methyl-1-oxo-1,2-dihydro-6H-pyrrolo[3,4-d]pyridazin-6-yl)methyl]-2-(trimethylstannyl)phenyl}triazan-1-ide	C21 H31 N6 O Sn	503.16053	5.483	Full match	No results	No results	120681.513626	77578.4116156	114270.431955	65895.7338305	130789.233893	129193.802279	135145.544444	124273.637917	135527.747522	121357.044242	124165.369915	140885.603365	0.817053925772602	-0.291496795124	0.108092303669569	0.833333333333333	0.923052394191928
Com_4497_pos	Androstanolone	C19 H30 O2	290.22346	14.285	Full match	No results	No results	182311.84001	138919.006956	4820.38507143	140932.90169	105087.003505	118556.886987	82173.8237682	87723.5807649	108671.686491	119901.825587	95032.3358496	88673.7782176	1.18628524971996	0.246450956659	0.714725416412208	0.75	0.875989444878352
Com_4498_pos	L-gamma-glutamyl phosphate	C5 H10 N O7 P	227.01884	0.949	Full match	No results	No results	139749.104394	158372.616191	156761.325892	153230.858465	145498.261287	143713.780399	149883.372256	153488.184197	109365.024625	141618.170475	136527.310967	143813.067353	1.07503436226414	0.104382774676	0.198383035668908	0.722222222222222	0.305504834160444
Com_449_pos	Mevalonolactone	C6 H10 O3	130.06281	1.915	Partial match	Full match	No results	4006844.15623	5930104.84889	4194341.57452	3195103.84144	4676401.46721	1715210.51536	3913969.96145	5405200.36914	4862568.75337	5077048.29384	5730906.44983	3937366.08857	0.819924543744151	-0.286436947809	0.217513121659979	0.666666666666667	1.08683908958772
Com_44_pos	(6R)-5-Amino-3,5-dideoxy-6-[(2R)-1,2,3-trihydroxypropyl]-L-threo-hex-2-ulopyranosonic acid	C9 H17 N O8	267.09446	1.002	Full match	Invalid mass	No results	91074420.9592	91638780.2533	84816088.3531	87625041.0934	83174014.7989	87884863.3726	87817531.9683	89841728.1978	92269742.7457	87482504.963	87363486.5095	87230289.9577	0.989112748158763	-0.0157931128935	0.547696801892283	0.472222222222222	0.0522221475092982
Com_451_pos	Droxidopa	C9 H11 N O5	213.06328	1.418	Full match	No results	No results	3288679.52208	816211.09202	3266620.83294	3542781.6389	3320294.87199	3643694.33592	3505036.27228	3189823.89655	2952708.34723	3419221.87943	3747128.15326	2523486.1073	0.924544043621516	-0.113186046214	0.507605309449061	0.472222222222222	0.715529998881585
Com_4521_pos	Methyl 6-iodonicotinate	C7 H6 I N O2	262.94412	0.878	Full match	No results	No results	178611.603959	183016.163199	171266.027354	159186.530678	145982.781905	162252.74497	120044.683255	176533.602748	128717.017889	175198.478474	106630.322582	97897.7434096	1.24259466262417	0.313355762529	0.0648776649456071	0.777777777777778	0.954545869404447
Com_4534_pos	(1S,3R,3aR,5aR,6S,6aR,11aR,11bR,11cR)-9-(3-Furyl)-1,6-dihydroxy-8-methoxy-3a,6a,10,11b-tetramethyl-1,2,3,3a,4,5a,6,6a,11,11a,11b,11c-dodecahydroindeno[1',2':3,4]naphtho[1,8-bc]furan-3-yl 2-methylpropanoate	C31 H40 O7	524.27992	8.798	Full match	No results	No results	95085.6713733	102253.750997	101108.196334	108134.741398	128424.83005	129720.634226	142329.577015	155554.035434	144527.606714	174830.898812	107563.695638	159940.473868	0.751320275410113	-0.412500058988	0.00914782513742064	0.916666666666667	1.11953397789879
Com_453_pos	Nicotinic acid	C6 H5 N O2	123.03186	1.286	Full match	Full match	Full match	3256415.50302	3442183.2093	3426340.33989	3579911.44653	3467752.87989	3850510.24013	3756913.56021	4387184.87967	4050021.92444	944941.203407	4709005.82046	4298403.40344	0.949276018583886	-0.0751004578589	0.8200495029223	0.805555555555556	0.25753379607983
Com_4546_pos	Liafensine	C24 H22 N4	366.18445	15.202	Full match	No results	No results	78810.0026787	96361.4779782	60459.6720816	107165.098769	84788.8060308	104868.58738	73477.0758186	101533.995473	107237.434604	97677.5172796	78350.6591566	148669.219113	0.877267057328873	-0.188912000639	0.387862403043486	0.611111111111111	0.508406916929283
Com_4547_pos	Sildenafil	C22 H30 N6 O4 S	474.20661	8.016	Full match	No results	No results	117459.5802	114827.711046	136033.982668	133775.432752	134346.396183	146738.771142	146057.243915	152235.998356	135873.158189	142422.316458	138652.341715	155067.766543	0.899889615427741	-0.152180050158	0.0400605037195421	0.861111111111111	0.435622894346561
Com_4554_pos	Fedratinib	C27 H36 N6 O3 S	524.25871	8.0	Full match	No results	No results	115108.500788	86978.667365	76001.3930318	79966.5057919	86193.2725591	97785.8719624	152960.204291	124447.121402	178010.159902	130312.932422	136477.306148	152548.890902	0.619640025764977	-0.69049775659	0.000160153796903599	1	1.90614295201512
Com_4556_pos	aminoterephthalic acid	C8 H7 N O4	181.0372	5.632	Full match	No results	No results	157655.558872	152869.27994	147531.371399	147626.845452	168003.783902	147722.379297	133100.087716	155083.289998	135539.591253	121939.802041	139514.384886	128545.587154	1.13233804355847	0.179304718736	0.0118469065695214	0.888888888888889	0.498057827172624
Com_4557_pos	DEHA	C22 H42 O4	370.30718	15.935	Full match	No results	No results	130896.312501	122077.629348	122849.5647	139098.353799	152463.00884	150030.822532	150212.135393	146447.269788	131073.795544	129116.806458	146985.407024	158712.356841	0.947675849566959	-0.0775344220428	0.310920247990654	0.666666666666667	0.236570227328594
Com_4563_pos	(3xi)-4-C-[(D-erythro-Hexopyranosyloxy)methyl]-1-O-[(2Z)-2-methyl-2-butenoyl]-D-erythro-pentopyranose	C17 H28 O12	424.1578	1.16	Full match	No results	No results	59664.2603835	75828.3667444	66637.3775217	178757.007934	63992.1032608	72276.7808561	56628.9834948	67209.9846036	84303.7201099	54110.9051986	70182.1512401	66363.9972305	1.29678092133609	0.374934770724	0.330608783903343	0.638888888888889	0.772314258309975
Com_4570_pos	Doxofylline	C11 H14 N4 O4	266.10209	9.012	Full match	No results	No results	137426.004915	141007.819443	136420.982362	163937.803239	158091.42019	167989.977818	163455.593668	171610.340806	170150.223208	160777.889259	172806.665985	159401.167932	0.906504010180004	-0.141614692729	0.0455928897922141	0.833333333333333	0.410896846460195
Com_4574_pos	1-Acetoxypinoresinol	C22 H24 O8	416.14583	10.716	Full match	No results	No results	147293.386743	128173.604672	140296.636024	150806.67733	150309.515256	140021.334717	146198.575158	132322.370487	176769.642917	128215.777912	135698.786947	126169.842015	1.01363437452992	0.0195373553243	0.7504519322905	0.666666666666667	0.0746211385710604
Com_4576_pos	promacyl	C16 H23 N O3	277.16663	13.788	Full match	No results	No results	85238.9133868	102210.618725	104783.454497	117957.221525	119318.367244	112319.704673	157944.399967	147741.704453	153678.998076	135327.548418	113032.652387	123559.80583	0.77209163619176	-0.373156010045	0.00593723976934062	0.944444444444444	1.02190551439782
Com_4580_pos	Naphthalene	C10 H8	128.06235	11.228	Full match	No results	No results	115080.264527	148600.261597	128554.381415	145865.326172	117926.822802	138778.688738	120189.061724	140195.881669	121908.087231	169128.40717	116899.561658	111615.725487	1.01906439309312	0.0272452160385	0.758461054173985	0.583333333333333	0.104819630131731
Com_4584_pos	4-Bromo-1(2H)-isoquinolinone	C9 H6 Br N O	222.96321	0.85	Full match	No results	No results	123148.360912	149105.401971	123631.224938	130514.208108	135226.862288	162293.908131	132448.917855	134509.300009	135875.783791	124090.648953	138442.615554	108576.761972	1.06457306523121	0.0902749702029	0.321540564950878	0.444444444444444	0.254218185969624
Com_4588_pos	(1S,3R,5E,7E,17xi,20S)-1,3-Dihydroxy-24-(1-piperidinyl)-9,10-secochola-5,7,10-trien-24-one	C29 H45 N O3	455.33904	12.338	Full match	No results	No results	108670.598699	115845.997452	100400.304488	131114.894764	118123.981055	140972.681611	125990.800456	122013.366451	142032.18722	127094.092316	119847.422256	153424.992714	0.904764510582069	-0.144385754211	0.142096612960335	0.777777777777778	0.423120602044407
Com_4590_pos	Octylamine	C8 H19 N	129.15155	6.524	Full match	No results	No results	166512.108154	146357.764579	153037.795554	153028.290964	94269.3314368	144690.522764	172996.852832	142988.78872	175950.283676	161168.783046	147254.457477	137762.222972	0.914482735138994	-0.128972161835	0.312176288053317	0.611111111111111	0.417913443741585
Com_4599_pos	(2R,4aR,6R,8aR)-5-[(2R,3S)-2-Acetoxy-3-hydroxy-3-methyl-4-penten-1-yl]-4a-(acetoxymethyl)-1,1-dimethyldecahydronaphthalene-2,6-diyl diacetate	C27 H42 O9	510.28095	9.32	Full match	No results	No results	80869.4174475	95661.0078944	95092.0574046	106526.253513	103929.252779	124441.8556	71745.3609198	135326.757521	136767.349624	129264.605398	84406.2341489	167591.786666	0.836461305828493	-0.257629291241	0.35002700514594	0.694444444444444	0.598409202716002
Com_459_pos	L-(+)-Alanine	C3 H7 N O2	89.04755	1.145	Full match	No results	No results	1599203.32992	1476083.02938	1536638.15018	1403938.42252	1430928.51278	1651220.0977	1727038.26616	1581241.34448	1679313.69644	1757223.06164	1556952.43407	1433393.21034	0.934551631519777	-0.0976537236084	0.130804983863941	0.777777777777778	0.266382562238768
Com_45_pos	Proacacipetalin	C11 H17 N O6	259.10472	1.085	Full match	Invalid mass	No results	95271871.5096	88171227.342	84768027.3123	86259821.2758	75793192.6926	86764342.0701	83084893.5623	86407177.0594	82941400.7246	81172471.5027	83353759.6565	78633654.38	1.04325143793615	0.0610869091006	0.25817621241088	0.777777777777778	0.167863226291518
Com_4601_pos	Methyl 14-chloro-6-hydroxy-8-oxa-10-azapentacyclo[7.7.4.0~1,9~.0~2,7~.0~11,16~]icosa-2,4,6,11,13,15-hexaene-5-carboxylate	C20 H18 Cl N O4	371.09261	14.843	Full match	No results	No results	108288.146622	86901.8888336	88816.2185998	91271.5060949	98551.7949174	75540.050081	96370.5342624	95378.614787	84111.7033432	82747.0115154	81459.8861447	91239.9241273	1.03399523825169	0.0482295417781	0.624449960629004	0.611111111111111	0.159711488409985
Com_4604_pos	4-Methoxyaniline	C7 H9 N O	123.06825	1.003	Full match	No results	No results	129464.814506	87157.5030194	113246.759888	105090.117628	107902.851386	106081.127828	173222.95741	88590.0766137	124978.821865	98972.4705569	108660.874746	101038.667595	0.933108394815152	-0.0998834129755	0.658548329056204	0.5	0.211868056676828
Com_4611_pos	thyronine	C15 H15 N O4	273.09917	10.405	Full match	No results	No results	108075.58147	113366.196571	90748.8117388	110231.773709	99682.7403516	109027.225539	104047.641982	111635.137045	104588.992778	99356.2361402	98856.4742379	140846.094159	0.957232004741626	-0.0630594611638	0.560732856161289	0.527777777777778	0.154663549590327
Com_4613_pos	[(1S,4S,5S,6R,9S,10R,12R,14R)-4-(Benzoyloxy)-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0~1,5~.0~10,12~]pentadeca-2,7-dien-7-yl]methyl benzoate	C34 H36 O7	556.24773	9.793	Full match	No results	No results	82079.2733767	136165.781342	145719.688958	157065.102447	155562.725628	130229.517926	165519.184107	170516.01127	144564.694146	139526.572267	166026.999502	126524.582441	0.884016105370157	-0.177855441418	0.245480248469232	0.694444444444444	0.57504329034462
Com_461_pos	Dibenzothiophene	C12 H8 S	184.03444	0.927	Full match	Invalid mass	No results	2282198.25682	4018211.8208	3280465.67246	4344020.31355	2913958.39376	3431843.44459	4183399.47283	4083656.98938	3929084.25243	4216309.61526	3408218.47598	3801489.20868	0.858122187206001	-0.220745008555	0.134455812095301	0.722222222222222	0.689082177011289
Com_4622_pos	Acivicin	C5 H7 Cl N2 O3	178.01442	0.866	Full match	No results	No results	136529.665049	110671.953762	129904.671738	138302.700376	131942.360552	150240.446815	105864.13479	172860.47405	174511.380168	96517.5630158	138280.495434	155944.267478	0.945038260079788	-0.0815553565483	0.761120308447919	0.611111111111111	0.149446333880817
Com_4623_pos	2-Amino-1,3,4-octadecanetriol	C18 H39 N O3	317.29163	12.592	Full match	Full match	No results	117784.650488	141449.377636	132237.242245	151565.988897	139421.028585	151426.349305	139213.507256	157529.835504	160134.801792	138314.094104	146630.178713	166612.191406	0.917935786572983	-0.123534860238	0.114565113085225	0.722222222222222	0.356804133752022
Com_4629_pos	Sorafenib	C21 H16 Cl F3 N4 O3	464.08852	0.949	Full match	No results	No results	127683.825578	159660.034474	155670.121153	169738.952693	149149.49807	149364.5322	117830.151611	168139.392367	127791.561353	169174.24815	136330.800611	153019.415901	1.04468879861822	0.0630732432105	0.515154790871599	0.583333333333333	0.206534533226767
Com_462_pos	6-(alpha-D-glucosaminyl)-1D-myo-inositol	C12 H23 N O10	341.13062	7.215	Full match	No results	No results	5259506.98963	4808463.74157	4316899.16428	4294074.88861	4323631.12104	678071.44091	4203902.43907	688139.471247	4050771.09226	3700275.50304	3516471.95728	3582191.96132	1.19952103730119	0.262458459961	0.727849696318881	0.833333333333333	0.868464826264421
Com_4631_pos	2,6-Di(9-anthryl)dinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin-4-ol 4-oxide	C48 H29 O4 P	700.17953	7.073	Full match	No results	No results	117424.966469	113024.944524	115886.476184	162279.914209	113833.214253	140442.52464	134837.092773	151431.927323	94327.9554938	117329.240286	134208.148242	163087.407266	0.9593450125887	-0.0598783448821	0.728454867271807	0.611111111111111	0.192493929153598
Com_4633_pos	(2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylic acid	C16 H28 O7	332.18212	8.565	Full match	No results	No results	148915.634095	119125.626545	155500.224753	165720.349732	143809.506533	161265.313618	152560.736206	163676.545774	164407.83494	169026.435957	149262.286483	154121.772936	0.938388740108732	-0.0917423925682	0.237338990543794	0.694444444444444	0.273599485073449
Com_464_pos	Oxolinic acid	C13 H11 N O5	261.06057	0.957	No results	Invalid mass	No results	5467634.39626	5104636.32104	5088169.68925	3438512.10119	3518620.49423	4935001.04274	5002298.7895	5352761.64727	3798071.9013	5237112.12118	4816671.65345	4863141.03832	0.947799101376835	-0.077346801758	0.528117423024747	0.472222222222222	0.292302027201504
Com_4650_pos	Briarellin Q	C24 H38 O7	438.26039	11.059	Full match	No results	No results	128603.286012	107245.691253	114824.864232	126641.991199	128778.00566	140716.326225	126091.250087	116403.016153	149551.032291	126657.219321	133226.591981	114131.001943	0.974871492590351	-0.0367160393293	0.662739725987259	0.472222222222222	0.113394363952875
Com_4654_pos	Ketorolac	C15 H13 N O3	255.08864	10.407	Full match	No results	No results	155708.9637	154294.223377	87822.8037179	157859.466212	139545.50277	150077.245468	156596.803125	170105.200973	145347.787029	143346.897287	141334.80584	138761.826461	0.943958135354901	-0.0832052175621	0.475971858948764	0.5	0.293804416667763
Com_4662_pos	Rosoxacin	C17 H14 N2 O3	294.09937	9.526	Full match	No results	No results	121218.606836	121406.913528	124383.481739	120555.03729	123221.707305	119119.214038	124028.890864	90857.6896666	117583.028159	129091.153199	104615.141688	108013.990022	1.08264002125575	0.114553625329	0.162775096687865	0.694444444444444	0.340275850465139
Com_4668_pos	2-Bromo-4-chlorophenol	C6 H4 Br Cl O	205.91399	0.861	Full match	No results	No results	141642.118209	118559.331929	123749.077406	114076.346021	132696.001581	93306.0694877	169971.071773	140853.244462	136516.657266	92650.3298716	84591.9837796	106455.604038	0.990410979988921	-0.0139007861028	0.924470268393938	0.472222222222222	0.191092811937059
Com_4675_pos	N-Nitrosoguvacoline	C7 H10 N2 O3	170.06884	1.122	Full match	Invalid mass	No results	131758.517643	129059.812162	113021.867152	141529.104065	125853.876717	83852.5832646	138583.775718	166913.046642	115018.973735	115233.066516	136507.043968	143429.54565	0.8889158915636	-0.169881175905	0.23055139582687	0.722222222222222	0.507306160481117
Com_4679_pos	(-)-Oxycodone	C18 H21 N O4	315.14582	9.208	Full match	Invalid mass	No results	175109.290094	119661.278243	125687.967216	123409.530667	131690.918784	134369.343409	154380.409109	124348.675754	119978.463247	124312.787499	119609.386836	115319.711144	1.06857831475363	0.0956926451679	0.39816077423999	0.722222222222222	0.263441906089186
Com_4682_pos	5-[Acetyl(ethyl)amino]pentyl acrylate	C12 H21 N O3	227.15163	8.843	Full match	No results	No results	125586.382795	127950.309223	103080.770495	115657.557166	111814.586776	132927.141965	138268.944902	130486.593187	122400.400085	134497.598966	116221.495089	120021.620373	0.941094498802787	-0.0875884982789	0.225646023807693	0.722222222222222	0.247222442937868
Com_4690_pos	5-Hydroxy-DL-tryptophan	C11 H12 N2 O3	220.08422	5.629	Full match	No results	No results	142094.228704	134934.88219	136173.100237	132175.991645	134082.753748	117925.247552	107419.262823	121673.270982	127404.472534	112029.484054	122772.854532	112498.741034	1.13297580653331	0.180117054303	0.00724493797504332	0.916666666666667	0.497766193437483
Com_4691_pos	Guaifenesin	C10 H14 O4	198.08823	7.247	Full match	No results	No results	106224.622776	127538.682004	117425.830546	118467.44413	116348.182103	132766.729817	123131.512698	123031.08014	145320.716597	110169.794231	106403.239706	104297.442797	1.00900915434382	0.0129392635092	0.83257199349927	0.555555555555556	0.0685002421106599
Com_4692_pos	Flucloronide	C24 H29 Cl2 F O5	486.13614	6.686	Full match	Invalid mass	No results	136684.812227	137076.544887	129458.984371	129138.298337	111028.922545	130635.32088	138175.274437	148510.141247	132038.56748	107544.353994	118241.703842	162977.761675	0.958556749319136	-0.0610642487658	0.624607851459541	0.638888888888889	0.145798049564919
Com_4693_pos	Aspoxicillin	C21 H27 N5 O7 S	493.16426	14.69	Full match	No results	No results	129400.302041	102482.004989	113091.231063	105155.872185	73121.4084989	162173.54665	99930.2095798	56230.2669082	70886.4660268	76532.7544215	94066.9884459	75455.4678872	1.44878724539771	0.534845750488	0.0268029218466598	0.888888888888889	1.42465842824567
Com_4695_pos	alpha-D-Mannopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-1-O-{hydroxy[(hydroxy{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyl-2,6,10,14,18,22,26,30,34,38,42-tetratetracontaundecaen-1-yl]oxy}phosphoryl)oxy]phosphoryl}-alpha-D-galactopyranose	C73 H122 O21 P2	1396.79511	10.438	Full match	No results	No results	118552.788153	114968.307343	121079.629194	128475.806358	120065.644283	142750.419141	116080.725845	97192.4714499	158681.240687	135765.99231	125952.849309	134364.403487	0.971166663949527	-0.0422091940723	0.789950625642824	0.583333333333333	0.118403519244729
Com_46_pos	Methyl 4,5-dimethoxy-2-nitrobenzoate	C10 H11 N O6	241.05779	1.007	Full match	No results	No results	88037257.0063	87186596.5121	88661650.2879	85840065.6872	78450113.3822	82425138.4746	86248302.4072	87063966.4567	85326675.0431	85923405.4354	85965971.3941	84669204.8524	0.991077782772062	-0.0129298059763	0.636192948614854	0.555555555555556	0.0574380248870291
Com_4703_pos	Dimethyl 2,15-dibenzyl-4,13-dioxo-3,5,12,14-tetraazahexadecane-1,16-dioate (non-preferred name)	C28 H38 N4 O6	526.27787	6.913	Full match	No results	No results	118809.053901	122336.870862	137290.54524	126224.928257	143080.155373	127410.057919	125428.854939	125364.076282	110275.156042	132423.8326	131964.756087	161073.204467	0.98553358346797	-0.0210230608817	0.865137279767265	0.5	0.0712269961458909
Com_4706_pos	(2E)-4-hydroxy-3-methylbut-2-en-1-yl diphosphate	C5 H12 O8 P2	262.00163	0.864	Full match	No results	No results	70215.5504622	85640.3560519	102596.384518	89277.5090953	77452.610036	93593.3650428	89608.8813356	114818.250084	81554.9221697	95137.6590461	73173.9993594	83256.3280497	0.965074386680827	-0.05128794716	0.703715263405313	0.444444444444444	0.138331147641584
Com_4708_pos	2-Ethyl 1-(2-methyl-2-propanyl) (2S,4R)-4-allyl-5-oxo-1,2-pyrrolidinedicarboxylate	C15 H23 N O5	297.15644	8.892	Full match	No results	No results	160161.754194	160390.382404	133472.783973	141455.703828	127428.787839	131606.348262	98140.6278045	113351.772398	100582.486422	96739.0025274	102027.732824	79328.1962214	1.4479150477572	0.53397695893	0.00016521899390391	1	1.46986532575764
Com_4716_pos	(-)-geosmin	C12 H22 O	182.16676	11.699	Full match	Invalid mass	No results	94098.2629522	103865.893509	98570.6314285	93511.3339859	109620.943	115250.686055	122247.43196	120680.106298	128007.778036	128106.186111	133413.386508	103691.858276	0.835319524644622	-0.259599935093	0.00487621464372803	0.916666666666667	0.711599488237405
Com_4718_pos	(15:0)-Anacardic acid	C22 H36 O3	348.26503	14.937	Full match	Invalid mass	No results	124030.073547	115793.569364	106804.214537	124331.325387	112481.280838	112814.632059	106651.653317	110454.835528	112865.857575	115647.014859	122964.734822	110929.124668	1.02463804154399	0.0351143605671	0.466653304412821	0.666666666666667	0.0948120403015168
Com_4722_pos	RR110	C36 H32 F N7 O5	661.24639	6.227	Full match	No results	No results	109115.569152	127753.485563	134703.774477	127242.764829	141602.610562	127768.043556	148109.35705	145037.330413	132234.588245	142560.552685	134919.03937	141088.794291	0.910227567683827	-0.135700813615	0.0446914553042539	0.888888888888889	0.384172197558077
Com_4726_pos	Dihydrofolic acid	C19 H21 N7 O6	443.15687	7.49	Full match	No results	No results	172746.350348	159979.965972	12390.6945806	150044.144926	145370.165923	141608.517089	137709.640903	133621.094943	149165.447069	135841.127442	134436.933563	112162.734693	0.97409866486617	-0.0378601869493	0.538344875684223	0.777777777777778	1.11034251166638
Com_4728_pos	Fagaronine	C21 H20 N O4	350.13779	13.459	Full match	No results	No results	86029.1218122	80448.4614862	76724.3758206	70323.5899906	61838.0312874	65215.9559299	93062.5656761	102394.813169	122587.244196	126980.605432	115213.431318	161365.448354	0.610555748441372	-0.711805064494	0.000642769846850979	1	1.92419575193932
Com_4739_pos	Buturon	C12 H13 Cl N2 O	236.07132	0.533	Full match	No results	No results	63190.3027766	75712.7127525	91971.250303	104738.360902	66161.3707725	131218.021547	135456.379062	132148.119214	74503.5491598	128234.442112	164958.461227	115109.503923	0.710267315329772	-0.493565997144	0.053096014207009	0.833333333333333	1.40043199833857
Com_4745_pos	Butamifos	C13 H21 N2 O4 P S	332.0973	0.934	Full match	No results	No results	139869.527697	123730.375377	123768.834314	153613.841292	128338.241968	132412.216958	129903.414121	126749.412227	145325.089746	129504.836719	103116.259283	121723.358606	1.06004141707702	0.0841206336982	0.31741735328644	0.638888888888889	0.239237046313841
Com_4749_pos	N-(2-Oxotetrahydro-3-furanyl)hexanamide	C10 H17 N O3	199.12079	13.598	Full match	No results	No results	144440.957339	144541.856641	144746.189716	126739.218984	129795.037524	134664.877765	116159.712285	128783.58091	129683.71803	132775.969343	126279.72029	151604.410262	1.05047966060778	0.0710482288131	0.267189878872151	0.722222222222222	0.204752995178315
Com_475_pos	ochromycinone	C19 H14 O4	306.08796	11.633	Full match	Invalid mass	No results	4190223.83153	4671483.51538	4577962.69308	4757944.7091	4212671.89887	4404389.92493	4523850.59731	4524740.64059	4521160.35488	4508208.87202	4516279.75755	4276661.93418	0.997907566210004	-0.0030219065256	0.9005351484447	0.472222222222222	0.0143405638481153
Com_4760_pos	.alpha.-Naphthylthiourea	C11 H10 N2 S	202.05599	10.521	Full match	Invalid mass	No results	153367.425515	136979.76013	166978.118328	124699.622938	118389.897736	130341.041212	144672.190346	154582.76536	152778.759262	131797.495943	120781.401498	131484.602307	0.993611569608189	-0.00924612249726	0.887707545728077	0.555555555555556	0.138486454793686
Com_4772_pos	Olivetol	C11 H16 O2	180.11463	9.876	Full match	No results	No results	150493.216402	146909.961698	136189.423257	156968.011205	132163.513381	132091.604768	132902.107965	134740.809758	166883.234498	129581.91052	138533.238104	135956.175276	1.0193397369439	0.0276349691838	0.676606996786449	0.583333333333333	0.0917184599288324
Com_4777_pos	pelitinib	C24 H23 Cl F N5 O2	467.15413	8.697	Full match	No results	No results	102185.941487	95289.1556916	135183.192095	110989.143766	133200.620755	158290.120217	148648.505594	140557.888291	119787.519209	117139.141142	105500.380981	107576.150567	0.994492209177615	-0.00796802581411	0.897870807003788	0.444444444444444	0.151503152570125
Com_477_pos	Glutarimide	C5 H7 N O2	113.04749	1.418	Full match	No results	No results	4130448.12028	4346641.65837	4615303.19267	4949653.58136	4603939.12472	5092001.11928	4706479.9509	4330588.99085	4627177.35262	3830375.27852	3871756.2087	4352772.02803	1.07849547912757	0.109020128975	0.1420024304184	0.694444444444444	0.315615601087102
Com_4780_pos	cis,cis-Muconic acid	C6 H6 O4	142.02399	0.931	No results	Invalid mass	No results	82223.6512691	124801.493032	104611.18744	108999.274847	102731.094918	102272.054535	113265.122246	134807.026428	123327.69143	154973.098504	116903.147738	117729.546156	0.822121058400255	-0.282577246608	0.0227095843165837	0.888888888888889	0.780526864650462
Com_478_pos	5-[(Ethoxycarbonyl)amino]-3-(4-morpholinyl)-1,2,3-oxadiazol-3-ium	C9 H15 N4 O4	243.10994	1.129	Full match	No results	No results	4513263.06494	4763194.75207	4780369.73812	4311849.23193	4956483.93216	4434083.37253	4826752.40827	4800684.63883	4482302.72858	3971442.68252	4593320.28392	4743192.39766	1.01245724522899	0.0178609861222	0.725219718827894	0.5	0.0543077290046333
Com_4791_pos	Fomepizole	C4 H6 N2	82.05293	0.899	Full match	No results	No results	139629.951513	105909.967433	82027.64544	99524.4352505	97425.8049112	136473.077282	125688.985317	165826.871367	109017.929539	133975.197385	111438.082959	104317.408794	0.881010501678965	-0.182768878659	0.259150080021206	0.694444444444444	0.523443879084452
Com_4792_pos	(2R)-DIMBOA glucoside	C15 H19 N O10	373.09938	5.032	Full match	No results	No results	129139.594995	125889.455249	127291.767095	124223.463201	125480.207499	121029.852365	128216.256035	124350.854817	125672.739724	138261.49342	149644.834778	122802.622783	0.954503434085758	-0.0671777067609	0.226594648863461	0.638888888888889	0.176965954704538
Com_4794_pos	Tolgabide	C18 H18 Cl2 N2 O2	364.07564	7.123	Full match	No results	No results	113275.367768	92547.8446921	108780.865416	138096.230724	114596.514275	116474.392263	129080.991304	135857.824115	130945.194877	119100.704043	122955.526452	105500.158872	0.919739114861194	-0.120703397925	0.206792404298297	0.722222222222222	0.347179489547995
Com_4806_pos	Carboquone	C15 H19 N3 O5	321.1312	5.287	Full match	No results	No results	110641.269641	118462.5551	135094.839514	114787.165107	133803.545914	138761.70008	123901.18412	109556.040521	119718.586982	112762.939212	108538.900732	104703.121804	1.10655528663717	0.146075534071	0.0663911621402327	0.805555555555556	0.399340688442496
Com_4819_pos	tert-Butyl (2-oxo-2-((6-(6-(pyridin-2-yl)-1,2,4,5-tetrazin-3-yl)pyridin-3-yl)amino)ethyl)carbamate	C19 H20 N8 O3	408.16405	11.587	Full match	No results	No results	110593.603077	92376.0035841	143030.623993	127081.831819	113129.860035	117734.89189	120789.695417	127830.366362	128285.052218	120294.66489	160506.282774	134715.858745	0.888348487428806	-0.170802356984	0.131965065520303	0.805555555555556	0.485109463788907
Com_4821_pos	Estra-1,3,5(10)-trien-3-ol	C18 H24 O	256.18182	12.355	Full match	Invalid mass	No results	61842.2153664	65356.6151962	72690.4255377	73461.8890483	79779.7822599	72400.489287	69100.5936338	80785.4581412	90061.5476035	62389.3778658	64213.3097203	87233.5870714	0.937740279113007	-0.0927396923172	0.466801338857676	0.611111111111111	0.237249785628783
Com_482_pos	oxiracetam	C6 H10 N2 O3	158.06881	1.012	Full match	Invalid mass	No results	4379014.22655	4359962.46995	3652481.08109	4283595.83894	3477055.84634	4268147.90286	4130222.28866	4296635.42594	4972726.10643	4361298.18645	4348692.45015	4299029.75755	0.924708370300499	-0.11292964716	0.135345359626813	0.694444444444444	0.320947716323134
Com_4838_pos	Isofraxidin	C11 H10 O5	222.05222	7.987	Full match	No results	No results	163416.910215	138402.205831	162678.59735	148478.554363	138655.809322	132513.771082	124058.783808	133012.439481	149281.533101	121791.995619	110979.388796	138441.831728	1.13706859532807	0.185319289546	0.043726741503256	0.805555555555556	0.51805653590357
Com_4847_pos	Joro spider toxin-4	C28 H48 N10 O7	636.36932	14.236	Full match	Invalid mass	No results	114547.465023	69264.5329696	80711.1157248	101054.229418	101001.738318	120799.687511	92375.8462458	157467.031275	107814.490059	89079.060921	119842.464628	134171.428977	0.838214054899452	-0.254609382577	0.19289868457689	0.694444444444444	0.692791288075882
Com_4882_pos	4-Nitrophenyl 1-piperidinecarboxylate	C12 H14 N2 O4	250.09453	8.004	Full match	Invalid mass	No results	103462.314679	107677.478939	110071.493765	120166.146311	120020.978786	114677.125454	137145.949718	89699.8166135	118053.6068	107257.200451	126789.989541	126689.784382	0.958107586611715	-0.0617404285331	0.618348497548277	0.638888888888889	0.159363603648304
Com_488_pos	Sovaprevir	C43 H53 N5 O8 S	799.36051	6.641	Full match	No results	No results	3841244.78759	4593232.68157	3463558.26641	4410556.47268	4626231.69876	3412700.57909	4257627.60456	3736448.61066	4508770.46088	4808938.28218	4071512.6894	4608663.79486	0.936732864117418	-0.0942904136636	0.333076261492862	0.638888888888889	0.276631706644639
Com_4896_pos	Ajmalicine	C21 H24 N2 O3	352.18016	6.393	Full match	No results	No results	135883.663782	118734.102751	106100.53206	137475.774302	148859.081796	152264.219851	110065.668738	112501.092974	114740.317838	132178.2814	113892.959922	125766.566248	1.12715664888766	0.172688030921	0.114165912480654	0.777777777777778	0.466763847782053
Com_4914_pos	pipamazine	C21 H24 Cl N3 O S	401.13111	1.09	Full match	No results	No results	90402.6044724	75486.8887658	105493.385403	109404.796737	80244.7136868	134725.454111	114177.883723	86659.4209695	100099.616403	110059.196439	109389.709752	100254.53003	0.959908320741361	-0.059031471895	0.578666378396288	0.611111111111111	0.273587416863503
Com_4932_pos	Uric Acid	C5 H4 N4 O3	168.02809	1.175	Full match	No results	No results	115485.002357	136277.298699	150942.720999	126161.025535	111737.614789	114229.574757	151464.047622	134125.163695	136361.721854	130263.141829	97727.3913537	125022.358175	0.974023836009452	-0.0379710169618	0.765404070970714	0.611111111111111	0.118131965688499
Com_4936_pos	(1R)-1,5-Anhydro-1-[3-(cyanomethyl)-4-methoxy-1H-indol-2-yl]-L-glucitol	C17 H20 N2 O6	348.13097	9.584	Full match	No results	No results	71908.7379367	75151.608098	53850.7045077	64453.2445087	71788.2190077	67622.588457	156118.453433	142873.51093	141712.124818	138914.368982	121407.534126	130436.518159	0.486823034628108	-1.03853066234	7.46161754383213e-07	1	2.85987637835528
Com_4938_pos	bromomethylchlamydosporol A	C12 H15 Br O5	318.00962	0.944	Full match	No results	No results	150995.432193	117629.82951	147342.431739	130070.952156	138162.853451	139502.468658	128649.387037	111827.417292	155682.249038	142703.044275	147755.562367	127823.522686	1.01137317857792	0.0163154240903	0.826217180564443	0.527777777777778	0.0576551246205663
Com_4941_pos	isoquercetin	C21 H20 O12	464.0941	8.523	Full match	No results	No results	117169.532893	124579.615784	31174.0881256	131139.459177	109185.399077	150006.194415	115345.658881	116150.432423	101987.564502	111344.327813	123322.428601	136434.08707	0.941341017493221	-0.0872106353549	0.531547948842923	0.583333333333333	0.676143056463416
Com_4944_pos	Macrozamin	C13 H24 N2 O11	384.13833	6.503	Full match	No results	No results	105255.306381	116466.891088	120019.267118	105590.932373	98297.4902115	133692.735246	110095.273037	82363.8739822	129711.61906	120147.373306	122595.577888	125353.51026	0.984144394114128	-0.0230580909189	0.903078126157916	0.638888888888889	0.0786570332377765
Com_4947_pos	1,1,1-Trifluoro-2-(3-furyl)-4-penten-2-ol	C9 H9 F3 O2	206.05503	8.808	Full match	No results	No results	102564.71653	124606.004947	116495.416328	102936.205869	111969.474737	109261.536407	103382.973845	107010.051201	126991.308762	146813.559683	102901.319998	150303.907539	0.905655720424652	-0.142965372244	0.292576664085509	0.638888888888889	0.350295994931273
Com_4951_pos	Triethyl citrate	C12 H20 O7	276.11972	9.215	Full match	No results	No results	129872.724786	108369.781378	145850.79156	137533.923387	140325.380919	135223.445002	155213.439009	140056.632549	144494.44052	133454.869008	140918.448047	132489.540967	0.941590214521225	-0.0868287676451	0.233796254803443	0.666666666666667	0.251243125455481
Com_4958_pos	4,8,9-Trimethoxy-1-phenyl-2,3-dihydro-1H-phenalene	C22 H22 O3	334.15814	13.945	Full match	No results	No results	152971.724234	127845.329198	156453.552415	146178.795529	123765.607062	145179.847031	77069.3119469	94870.9091484	95253.1255119	101245.773488	101878.810797	106777.337143	1.47704357093603	0.562712384428	8.97426452907886e-05	1	1.54865323167288
Com_496_pos	Stizolobic acid	C9 H9 N O6	227.04224	1.112	Full match	No results	No results	3738214.43987	3572746.72978	2808866.38951	3410784.47668	3712404.12354	2447062.81237	2608089.34595	3461153.49796	2698696.17883	4000418.18829	3100156.29359	2206786.07302	1.08933624514349	0.12344933911	0.429500534864901	0.638888888888889	0.389687851876081
Com_4973_pos	2-(1-Naphthyl)pyrrolidine	C14 H15 N	197.12006	8.027	Full match	No results	No results	117968.364651	120598.071713	119988.987793	115309.446395	112315.500194	125810.046245	137680.295107	136945.270203	119603.544655	121268.749201	108623.686682	120555.05568	0.956106873144757	-0.0647562039426	0.330932007367434	0.666666666666667	0.166929849032923
Com_4979_pos	batzelline C	C11 H9 Cl N2 O2	236.03543	8.066	Full match	No results	No results	129240.66609	137706.976932	124131.85432	157375.406835	134835.914961	129252.970493	72578.3609756	79413.8703063	72521.5199666	60723.1929169	70115.0089277	72749.6009896	1.89801644465424	0.924492492105	1.45500665305376e-07	1	2.53702944209112
Com_497_pos	Flutamide	C11 H11 F3 N2 O3	276.07117	3.679	Full match	Full match	No results	3168500.19751	3636288.33208	3450192.40491	3376993.95356	3637637.40378	4026415.76044	3848470.50379	3602956.73009	3953226.82023	3745032.5327	2516081.92101	4736974.41791	0.950599135243439	-0.0730910056609	0.702185285725004	0.666666666666667	0.161803473123982
Com_4980_pos	1,3-Dimethyl-5-(4-phenyl-2-butanyl)benzene	C18 H22	238.17136	11.584	Full match	No results	No results	124976.501068	128737.846766	142511.522873	132688.23682	135799.556581	147969.759857	142417.561813	139214.975325	146495.819547	138736.096064	136322.340002	128061.996076	0.977665693939599	-0.0325868650329	0.479611806973079	0.611111111111111	0.10278488006603
Com_4989_pos	(+)-Nootkatone	C15 H22 O	218.16651	11.253	Full match	No results	No results	129280.04383	140037.187414	127432.133418	128938.180911	138104.382232	130546.564543	132429.413581	138718.198239	131907.683152	135020.400551	102342.317519	134991.797026	1.02441119783917	0.0347949282342	0.581214026476011	0.583333333333333	0.112902099368829
Com_498_pos	3-Aminosalicylic acid	C7 H7 N O3	153.04231	1.428	Partial match	Full match	No results	2545974.51884	3552005.0843	2456352.49633	3579210.68928	3595581.51618	4103776.1092	3784608.19126	2861085.21118	1503397.28875	4217749.55202	3849948.95606	3540130.68686	1.00384576788477	0.00553762885018	0.837659421434834	0.555555555555556	0.305800519938758
Com_4992_pos	Estriol	C18 H24 O3	288.17197	12.096	Full match	Invalid mass	No results	27219.1540977	26473.2219439	24383.8516537	24999.6177951	41770.3453971	31028.8017298	36319.3445746	31071.5175053	35780.3491758	35849.0251138	30640.5719757	27282.0516596	0.893025482685757	-0.163226751322	0.221147316597547	0.777777777777778	0.500654749541604
Com_4998_pos	(�6Ó1)-(alpha)-Kainic Acid	C10 H15 N O4	213.09953	8.441	Full match	No results	No results	157265.584707	157462.557144	115090.389692	135466.391272	131733.682879	135398.733386	122487.862171	111145.988815	110719.021013	106615.205445	107206.287298	104988.344044	1.25522338341949	0.327944133478	0.00407738935754221	0.972222222222222	0.881736386033923
Com_499_pos	N-Benzyl-4-piperidone	C12 H15 N O	189.11494	5.692	Partial match	Full match	No results	4368267.78783	4740024.13507	4524766.2782	4424677.04006	4620143.52349	4684555.45854	4325401.02574	4516990.78738	4619603.58271	3386879.27273	4266598.6076	4490389.59047	1.06860035788324	0.0957224054441	0.195315087615082	0.805555555555556	0.282369288760337
Com_49_pos	(3R,4S)-3-Hydroxy-4-(hydroxymethyl)-3-{(2E)-3-[(2S,3R)-3-methyl-2-oxiranyl]-2-propenoyl}dihydro-2(3H)-furanone	C11 H14 O6	242.0782	1.086	Full match	No results	No results	90413474.3076	83005373.1795	79992801.9193	81582663.7821	74906805.2883	81604485.4711	78233250.7228	81530927.3185	78146392.6989	76392368.1039	78242775.6127	74395088.3913	1.0526079557622	0.073968204081	0.111998120400881	0.833333333333333	0.203417942702799
Com_5001_pos	Gilbert-Seyferth Reagent	C3 H7 N2 O3 P	150.01951	0.862	Full match	No results	No results	64900.6891958	116273.446046	92904.5667681	42815.0012002	76785.2327899	64420.0583552	68339.6228889	154670.851717	140962.849461	109448.622384	49704.2455307	74978.5643016	0.765917658307824	-0.38473879456	0.332107590435534	0.666666666666667	0.969408488777615
Com_5003_pos	felbamate	C11 H14 N2 O4	238.09461	7.631	Full match	No results	No results	53228.5169403	49992.2389332	50086.1965766	57988.3416693	55610.4962258	52976.2579494	137407.793498	147226.011814	137653.790896	137344.161133	116902.225549	147519.161252	0.388181333411038	-1.36519735046	3.97486995952202e-09	1	3.73722674236134
Com_5006_pos	Carbofuran	C12 H15 N O3	221.10455	8.736	Full match	No results	No results	23033.8357172	23700.3782281	19692.6391629	22421.2349343	23930.131956	24161.3023978	146097.952502	137433.65512	138686.429238	122726.000081	44230.5694497	147208.193394	0.185962413076918	-2.42691704316	0.000321369668545852	1	6.38246420885475
Com_5009_pos	4-Chloro-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]benzenesulfonamide	C17 H15 Cl N2 O2 S2	378.02453	7.209	Full match	No results	No results	128809.631161	119273.97643	101377.733443	119340.436675	126110.831782	120639.725487	128843.539864	133818.324107	99148.9252862	121041.34346	120400.045706	97998.0260763	1.02039518903058	0.0291280020361	0.71176287451663	0.527777777777778	0.0973549963773516
Com_5018_pos	(E)-ajoene	C9 H14 O S3	234.01961	8.427	Full match	No results	No results	61305.6184562	57773.0728649	65731.0229923	67202.3358579	60470.0200565	65091.9809538	62677.037467	61078.6501913	50352.1510959	61368.9676902	71775.8542585	58920.2923209	1.03113582820263	0.0442343867965	0.527757446131521	0.583333333333333	0.145463296987966
Com_501_pos	32 861 RP	C10 H10 N2 O4	222.06348	3.118	Full match	No results	No results	3469990.89843	4975836.94147	4246918.36942	4073348.00004	4337622.12887	4632785.7781	4080435.61074	4536198.00326	4226903.29995	3753735.17332	3933872.95251	4135666.95877	1.04336556008303	0.0612447180859	0.522238006973651	0.666666666666667	0.16889011706098
Com_502_pos	Bicyclomycin	C12 H18 N2 O7	302.11018	1.051	Full match	No results	No results	4151835.44423	4076236.50275	4371730.84636	4095874.64497	3764608.76048	3757810.34094	4087171.4343	4393266.94839	3822800.62217	4379227.33186	3599315.12066	4008898.54138	0.997011880316496	-0.00431739911888	0.961975152095959	0.472222222222222	0.0608160537618547
Com_5036_pos	laurilsulfate	C12 H26 O4 S	266.15465	14.842	Full match	No results	No results	102726.884077	73795.849544	99937.6953216	103176.102301	89033.0505824	104435.79346	115217.382349	130143.636102	110000.10027	111667.712019	57525.5138988	93100.2895166	0.927873513115759	-0.107999943024	0.708762117914287	0.722222222222222	0.202606976570338
Com_503_pos	Isoferulic acid	C10 H10 O4	194.05757	8.72	Not the top hit	Full match	Not the top hit	437163.341851	448510.065076	416262.256951	470343.865419	419574.359473	423693.743736	518604.578786	516895.486128	536770.303353	492821.201912	515508.958577	503666.568573	0.848028899562909	-0.237814664361	6.48010722018393e-05	1	0.654680629951906
Com_5041_pos	Dimethyl 1,4-cyclohexanedicarboxylate	C10 H16 O4	200.10427	8.831	Full match	Invalid mass	No results	103076.587176	101098.718129	102532.176077	103102.757443	119546.692221	124056.130258	146184.695343	135226.959292	137572.397715	113415.4898	140676.280814	118266.79018	0.825701852081481	-0.276307153644	0.00650738284595478	0.888888888888889	0.755852722200883
Com_5044_pos	Sorbitan, monododecanoate	C18 H34 O6	346.23418	10.96	Full match	No results	No results	103934.205025	109842.245097	117485.638396	110474.988303	92945.7434537	142041.044743	132054.710996	152366.185517	127111.601603	103324.932797	145994.854529	116149.97013	0.870941956943897	-0.199351519828	0.124506099500042	0.75	0.548876605060695
Com_5055_pos	SB 224289	C32 H32 N4 O3	520.2486	8.465	Full match	No results	No results	84851.3834459	69524.9823165	88780.4575667	77990.5430737	109243.143841	114619.107762	125441.190464	152095.739306	136078.608169	135479.661321	132363.053248	94446.7053399	0.702418012017185	-0.509598254691	0.00612651023656661	0.944444444444444	1.41905968654871
Com_5059_pos	Cedefingol	C20 H41 N O3	343.30744	14.305	Full match	No results	No results	122623.423422	115981.341583	109089.582529	107814.97666	111647.628189	115582.952238	107491.853407	111062.641958	113687.850337	126558.431134	104211.927083	107103.18106	1.01883856199349	0.0269254702842	0.578407167191328	0.694444444444444	0.0852794772443828
Com_505_pos	6-Chloro-3-ethyl-1-phenyl-2-[3-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)-1-propen-1-yl]-1H-3,1-benzimidazol-3-ium	C29 H29 Cl N3	454.20506	6.086	Full match	No results	No results	4287043.35729	4282638.75623	4282126.76084	4372743.78341	4229460.67773	4064600.97285	4072261.82699	4330906.83564	3914006.00293	3971576.08291	4116832.79761	3936478.07384	1.04833414304839	0.0680986306964	0.0306128987478639	0.805555555555556	0.188523285977682
Com_5061_pos	Bluensidine	C8 H16 N4 O6	264.10767	8.047	Full match	No results	No results	117125.793962	115091.81099	126199.900634	114398.047926	143225.73909	142936.371049	138695.588839	144535.704769	143293.436618	140049.911573	133226.199245	144855.240457	0.898564137846797	-0.154306610572	0.0483499667987633	0.833333333333333	0.444379465976231
Com_5064_pos	Rifamexil	C42 H55 N3 O11 S	809.35558	7.38	Full match	No results	No results	141070.635452	136831.269869	125413.039498	118979.485622	143238.680468	143652.145875	138963.265728	137648.130741	111679.476714	123362.335564	122769.008916	122203.574967	1.06946559933056	0.0968900771982	0.17726774476937	0.75	0.266817536815931
Com_5067_pos	(5'Z)-6,8,10-Trihydroxy-4-methyl-5'-{[2-(2-methyl-3-buten-2-yl)-5-(3-methyl-2-buten-1-yl)-1H-indol-3-yl]methylene}-3'H,6'H,7H-spiro[naphtho[1,2,3-de]chromene-2,2'-piperazine]-3',6',7-trione	C39 H35 N3 O7	657.24529	6.596	Full match	No results	No results	143388.537245	141176.251612	141614.672412	116069.316775	132181.559163	89491.153956	93764.2395791	118501.257924	89558.6636678	117560.159698	57026.5098981	122161.04034	1.27624021113822	0.351899895562	0.0959316828328709	0.777777777777778	1.0530093082636
Com_5074_pos	Methyl 2-{3-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-4-hydroxybenzyl}-3-(4-{[(2E)-3,7-dimethyl-2,6-octadien-1-yl]oxy}phenyl)-4-hydroxy-5-oxo-2,5-dihydro-2-furancarboxylate	C39 H48 O7	628.34061	14.507	Full match	No results	No results	14023.0877349	29161.4517008	15714.8218707	18550.3497302	21491.0547819	15383.7134107	39553.7548559	32814.7716908	38105.8145931	33043.5684407	33070.5173484	37626.1886839	0.533691311875028	-0.905922569446	0.00131002209557939	1	2.59984833285178
Com_5085_pos	2-Methyl-2-propanyl 2-(3-methoxy-3-oxo-1-propen-2-yl)-3-(2-{[(1E)-3-methoxy-3-oxo-1-propen-1-yl][(1,1-~2~H_2_)-2-propyn-1-yl]amino}ethyl)-1H-indole-1-carboxylate	C26 H28 D2 N2 O6	468.22093	6.378	Full match	No results	No results	64674.4671753	82128.866764	81079.0217356	91801.4141282	93264.254911	86318.4849687	84383.6245853	80092.1021302	75776.037858	67089.9555864	82214.3509952	82911.0015988	1.05672233786091	0.0795963470001	0.449337674508417	0.666666666666667	0.251900082636751
Com_5087_pos	Dihydrojasmone	C11 H18 O	166.13537	14.607	Full match	No results	No results	153767.193561	109961.484237	88579.7715335	64728.3394815	63065.8925262	55554.3612402	63282.6725454	103780.701561	85194.292065	67418.9040761	87636.951932	86877.1562379	1.08390762103161	0.116241804331	0.878320977135919	0.5	0.483908062798098
Com_5088_pos	5-Indolol	C8 H7 N O	133.05249	7.662	Full match	No results	No results	135099.502089	132925.247362	133179.997463	123742.405848	107604.589932	142968.743247	127668.997276	144944.727398	133802.174956	139234.005738	128830.807028	126034.262454	0.968776987696347	-0.045763499189	0.478889952509566	0.416666666666667	0.139676130761078
Com_508_pos	Melilotoside	C15 H18 O8	326.09883	6.425	Full match	Invalid mass	No results	3416840.00033	3480200.96995	3656581.48281	3948061.47405	3433687.30637	3490544.20844	3704836.63805	3817071.14963	3821599.73096	3745658.57609	3880029.73125	3741695.49283	0.943420279775821	-0.0840274814933	0.0459947157436054	0.833333333333333	0.235204415508141
Com_5102_pos	Cyclo(isoleucylleucylprolyl-N-methylleucylvalyl)	C29 H51 N5 O5	549.38805	9.077	Full match	No results	No results	28702.6654701	28219.6234582	23680.3307532	17418.8845931	29682.9737501	18147.7235864	20736.6228739	23809.8432992	20083.8580095	27672.850567	17807.5049292	17866.0699879	1.13967733975862	0.18862543297	0.340558918496702	0.666666666666667	0.52209333936129
Com_5116_pos	Codeine-6-glucuronide	C24 H29 N O9	475.18289	7.479	Full match	No results	No results	152588.654608	147832.448902	4007.61091163	135697.504848	129758.649389	121627.748014	128868.873611	125079.663396	135440.434527	118131.682848	113558.883669	105872.961718	0.951248694917988	-0.0721055256001	0.469105495767618	0.722222222222222	1.84095191716656
Com_5131_pos	Fludiazepam	C16 H12 Cl F N2 O	302.06277	6.504	Full match	No results	No results	74481.2289239	75083.4380564	81203.2905599	73630.6860309	70658.4409436	75017.7887207	142795.349542	143726.151688	135435.472186	132257.520751	128443.557406	141822.173615	0.545889227522434	-0.873319867401	5.74810028497832e-10	1	2.39561959806718
Com_5135_pos	3405	C26 H26 N2 O6 S	494.15052	0.942	Full match	No results	No results	99180.9067671	100205.945184	67352.7790108	93902.9390274	96876.0005017	99036.2682097	85805.2229956	90156.7038772	107993.740917	94128.5145806	95533.1581041	107908.75958	0.957059087543173	-0.0633200973715	0.521783304035409	0.5	0.197842566083943
Com_5138_pos	Benzyl (2-aminoethyl)carbamate	C10 H14 N2 O2	194.10518	6.124	Full match	No results	No results	151548.972993	129816.610322	117063.632598	99948.0411921	103638.474997	103817.877569	134170.850371	138167.229009	108066.41275	112947.864411	132872.739383	112061.107931	0.956043341979781	-0.064852070989	0.536767805316019	0.666666666666667	0.28360134949526
Com_5142_pos	Iprofenin	C15 H20 N2 O5	308.13585	5.49	Full match	Invalid mass	No results	98561.3916563	115775.064749	115505.665734	115389.628997	122744.679813	125049.512528	141999.830067	102268.778156	125173.768195	100726.191878	117061.932068	123064.458983	0.97568754269976	-0.0355088864123	0.755385001192192	0.638888888888889	0.124327547924708
Com_5157_pos	N~2~-Acetyl-N~6~-{5-[(3aS,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}-L-lysyl-N-[6-({(3S)-1-[(2,6-dimethylbenzoyl)oxy]-5-methyl-2-oxo-3-hexanyl}amino)-6-oxohexyl]-L-tyrosinamide	C49 H71 N7 O10 S	949.49813	12.794	Full match	No results	No results	117367.913218	109703.509888	82449.681201	98553.0466423	94285.2242439	107811.344187	109370.262991	89054.8794248	120282.380261	59345.9834042	113640.928791	63051.9959023	1.09990922975122	0.13738446994	0.385755414681992	0.555555555555556	0.501469117205475
Com_5159_pos	Methyl Jasmonate	C13 H20 O3	224.14063	11.827	Full match	Invalid mass	No results	66557.9644268	70003.6471722	68696.6952812	68923.5347179	88373.756407	60618.6420443	77293.5929887	70295.1050014	91529.04254	94056.0595266	73617.5446865	83154.9253829	0.863715606898049	-0.21137173627	0.061820968143475	0.888888888888889	0.583693090033698
Com_515_pos	Hydroquinone	C6 H6 O2	110.03659	4.686	Full match	No results	No results	3935774.14043	4297441.84409	3905633.65164	4633950.39568	4356170.00775	4377324.08769	2963614.5801	2900920.41683	2734354.27603	2629273.44176	2678236.71829	2830431.58265	1.52396197962534	0.607826910384	4.97198959058438e-07	1	1.66635352748366
Com_5161_pos	4-{[(4-Methylphenyl)sulfonyl]oxy}-3-{[(E)-(8-quinolinylmethylene)amino]oxy}butyl 4-[(cyclohexylamino)methyl]benzoate	C35 H39 N3 O6 S	629.25646	7.068	Full match	No results	No results	116576.80104	122576.188774	135779.637306	129177.647437	124249.479759	125851.964214	117877.220388	99287.4393204	147478.313967	142265.825604	123338.710099	138823.628262	0.98067874558914	-0.0281474844878	0.860884561801712	0.583333333333333	0.0586801978830997
Com_5163_pos	(4E)-3-Methylene-1,4-octadiene	C9 H14	122.10929	11.586	Full match	No results	No results	120358.808034	149858.378165	132925.85791	133975.48588	109752.789678	113077.997434	127433.694105	144460.418249	94011.2168262	121832.850285	113336.885734	118936.805679	1.05546776079412	0.0778825123158	0.472086415171311	0.583333333333333	0.229150002448701
Com_5168_pos	Octyl 6-O-[(4xi)-D-xylo-hexofuranosyl]-alpha-D-glucopyranoside	C20 H38 O11	454.24015	8.176	Full match	No results	No results	99053.9915558	115210.917358	121068.01752	93932.9178633	113040.305249	123316.810232	138493.748514	118250.232048	111253.718245	143093.48213	131582.69421	120883.72587	0.871739026488036	-0.198031796517	0.0450896039825754	0.777777777777778	0.547278915150789
Com_5172_pos	Biotin l-Sulfoxide	C10 H16 N2 O4 S	260.08222	6.349	Full match	No results	No results	128914.953688	96644.9799219	136656.470632	138912.531866	136516.195238	137902.77721	90392.6117786	132476.45303	126178.99766	125451.393691	143892.307832	116104.144304	1.05589139407946	0.0784614509077	0.529379975999756	0.694444444444445	0.239370603862422
Com_5173_pos	Hex-1-enylbenzene	C12 H16	160.1249	8.012	Full match	No results	No results	92221.2705038	67142.6547749	77670.1428238	98542.2562931	66218.5018958	80232.8665505	70307.1170345	70496.1518127	74068.5155089	68504.5090047	58313.8423585	72996.3773672	1.16239057126353	0.217094905703	0.0950469648171019	0.722222222222222	0.563658979336663
Com_5177_pos	1,2,4-Benzenetriacetate	C12 H12 O6	252.06261	7.982	Full match	No results	No results	75409.433546	87410.6670604	88516.5645698	79958.3166014	65729.6109529	77262.9532439	103971.891025	96340.607568	98041.5530019	100410.440712	99515.3834989	81500.7988502	0.81804649017632	-0.289745259983	0.0055151296175342	0.944444444444444	0.805503486961923
Com_5185_pos	cis-11-Methyl-2-dodecenoic acid	C13 H24 O2	212.17707	14.275	Full match	No results	No results	147001.479147	149204.570195	136941.482251	127726.894266	124866.451281	117746.84977	107492.00351	117520.757472	104710.983665	111139.437879	101407.941657	107691.804195	1.23620546931057	0.305918553048	0.0015447619994572	1	0.832697662381004
Com_5190_pos	trans-geranic acid	C10 H16 O2	168.11465	15.885	Full match	No results	No results	149677.02103	135894.270435	98154.5400905	103235.938826	96890.7084432	97676.7908796	91674.6028457	80426.2210595	94975.9371957	107530.676898	110959.636146	119520.514986	1.12633159553511	0.171631623872	0.285405501480679	0.333333333333333	0.464031261624371
Com_5205_pos	5-{[(2-{4-[Bicyclo[3.3.1]non-9-ylidene(4-hydroxyphenyl)methyl]phenoxy}ethyl)carbamothioyl]amino}-2-(6-hydroxy-3-oxo-4,4a-dihydro-3H-xanthen-9-yl)benzoic acid	C45 H42 N2 O7 S	754.27397	13.112	Full match	No results	No results	63706.7093102	56644.8597437	126391.776806	28690.4886629	41784.9517285	53546.801994	144156.289194	16862.3276835	49030.2991663	31381.4275842	55440.5876367	27033.2328806	1.14467681890925	0.194940334069	0.467596840173773	0.666666666666667	1.11753202559027
Com_5212_pos	4-(Trimethylsilyl)-3-butyn-2-one	C7 H12 O Si	140.06617	8.999	Full match	Invalid mass	No results	97525.4354442	126456.900512	104509.354125	107486.480458	123400.319046	138419.900403	114694.483113	107905.305983	119849.010457	119899.111886	111959.439339	119619.478306	1.00557920625336	0.00802672258653	0.985587567690594	0.5	0.123053407747261
Com_5222_pos	Ethyl 2-(bromomethyl)acrylate	C6 H9 Br O2	191.97861	0.872	Full match	No results	No results	109216.250045	67651.1049363	68240.2773574	62689.407414	78901.5168896	75367.9693869	66763.4229477	85505.0641376	63137.7000141	44786.1460811	63867.8709234	51278.6360662	1.23106504464019	0.299906990174	0.114092375488004	0.777777777777778	0.846195062030578
Com_5229_pos	farnesoic acid	C15 H24 O2	236.17697	10.161	Full match	No results	No results	110400.186386	133499.37566	120314.431956	134412.554734	131421.121151	131969.005829	127126.014545	145194.258306	129356.128328	110780.025979	123275.7496	110463.713808	1.02120191942896	0.0302681545185	0.674757545111643	0.611111111111111	0.109237712923694
Com_5240_pos	Bis(trimethylsilyl)acetylene	C8 H18 Si2	170.09399	8.909	Full match	Invalid mass	No results	123891.904758	127919.589234	136210.581452	129715.966348	110559.878523	102729.463987	115689.571335	112717.830156	119706.98764	118790.242002	126397.988247	115826.078106	1.03088111776274	0.0438779692694	0.591004054931646	0.638888888888889	0.130292213513205
Com_5242_pos	((2,2-Dimethyl-3-vinyl-2H-chromen-7-yl)oxy)triisopropylsilane	C22 H34 O2 Si	358.23176	12.959	Full match	No results	No results	67360.4100073	68879.3464569	144050.003794	36605.2962064	75284.1156251	70737.0205482	87321.0545117	74291.9401301	115537.975973	98994.3556849	78812.6964081	101058.49256	0.832558350204653	-0.264376707267	0.230239503435431	0.805555555555556	1.01287656580397
Com_5245_pos	4-benzoxazol-2-ylphenylamine	C13 H10 N2 O	210.07872	11.854	Full match	No results	No results	64442.2572757	56821.387568	62975.8089168	67954.0037639	78381.9859848	100523.320535	94242.0018672	93189.325322	91040.8973161	94174.8609391	80811.9224549	103160.821238	0.774494082814757	-0.368673878115	0.0204516287582204	0.861111111111111	1.0845077160729
Com_5248_pos	1-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1-naphthyl]-3-[3-(trifluoromethyl)phenyl]urea	C24 H24 B F3 N2 O3	456.18385	1.073	Full match	No results	No results	85898.3526712	79718.0023551	76181.4717911	145632.973855	94762.2579075	105906.31583	79069.2745823	87158.9668072	103643.516757	32108.2255098	103638.196846	75536.783647	1.22226604364289	0.289558342496	0.270630547330066	0.666666666666667	0.977706535497737
Com_5253_pos	N-(cis-4-Azidocyclohexyl)-N'-[2-(4-morpholinyl)ethyl]carbodiimide	C13 H22 N6 O	278.18478	13.222	Full match	Invalid mass	No results	104689.49792	103567.78146	99862.1453612	92249.9332451	79479.6144582	72877.6282405	70776.6923002	70611.8156161	88039.4750225	68046.1924382	58978.2984886	69035.0438101	1.29904304526809	0.377449236918	0.00954455242466645	0.944444444444444	1.03737714250383
Com_5255_pos	(2R,5S,8S,11S,15S)-8-Benzyl-2,7-dimethyl-5-{3-[N'-(methylcarbamoyl)carbamimidamido]propyl}-3,6,9,13,17-pentaoxo-1,4,7,10,14-pentaazacycloheptadecane-11,15-dicarboxylic acid	C29 H41 N9 O10	675.29656	7.826	Full match	No results	No results	125554.23654	139690.228934	136067.044911	132321.953445	114751.659361	133265.896491	125016.049688	144103.54397	115924.946354	122443.960322	122437.219449	123034.26063	1.03810433491201	0.0539514493757	0.386643824577648	0.694444444444445	0.149113327260477
Com_5261_pos	Rhodojaponin IV	C24 H38 O8	454.25538	10.715	Full match	No results	No results	116536.191668	109555.111089	134689.145327	81244.1618148	117907.52439	118736.408978	125722.337789	133394.191273	113587.53256	132648.410546	97262.5526576	131627.629678	0.924310974177369	-0.113549782829	0.355900339572327	0.638888888888889	0.339601394987543
Com_5269_pos	alonimid	C14 H13 N O3	243.08881	8.101	Full match	No results	No results	127189.778155	115947.637227	123753.313295	114785.743893	132334.552026	133994.547816	85276.574689	101444.826634	111708.714142	85196.2521708	124950.237116	104671.017655	1.21974475738906	0.286579282399	0.0187294062237873	0.916666666666667	0.81850795245752
Com_526_pos	Hexadecasphinganine	C16 H35 N O2	273.26579	11.496	Full match	No results	No results	3017018.16381	2793844.27977	2854044.4588	2511627.48333	2746272.8945	2765530.37602	4219592.34912	4507213.23046	3495447.70826	3186989.18551	2945346.96566	2655204.96055	0.794312278304803	-0.332221790554	0.0512872339892612	0.833333333333333	0.855297581164361
Com_5270_pos	clindamycin-2-phosphate	C18 H34 Cl N2 O8 P S	504.14678	6.067	Full match	No results	No results	87590.2846147	96365.1827275	88381.0886992	88794.4879797	115445.756548	96007.8869802	87091.9917349	143642.327769	105903.405914	90757.0932698	111134.411512	110701.03408	0.88194392506419	-0.181241164279	0.203445335274715	0.666666666666667	0.462679222715198
Com_5277_pos	VE-821	C18 H16 N4 O3 S	368.09517	0.933	Full match	No results	No results	80637.7914516	94677.3750505	75419.2553761	116725.009645	64371.3740633	85247.5136499	82438.7350703	115180.98845	92075.8564458	139368.80732	96936.0109651	85152.4728329	0.84607034295556	-0.241150479752	0.181949870155901	0.722222222222222	0.661170093902852
Com_527_pos	2,3,4,5-tetrahydrodipicolinic acid	C7 H9 N O4	171.05274	1.004	Full match	Invalid mass	No results	3218213.66016	3060269.62659	2805893.66124	3609609.96525	3016911.17503	3048304.8435	3091125.89303	3420617.51004	3191656.74805	2750137.81612	3219713.36774	2344554.40747	1.04114802878429	0.0581752033256	0.514423464463674	0.5	0.177703213288276
Com_5296_pos	4-(Azidomethyl)-N-(3-cyano-4-methyl-1H-indol-7-yl)benzenesulfonamide	C17 H14 N6 O2 S	366.0912	6.843	Full match	No results	No results	97428.6502601	89045.8491027	92566.8223273	98931.0147417	69544.1003522	98640.0766938	82680.5147802	102134.895045	93193.4098754	124813.912075	110613.316641	104019.610221	0.884527505477689	-0.177021088886	0.15857830939693	0.777777777777778	0.481116847260134
Com_529_pos	fructosylglycine	C8 H15 N O7	237.08416	0.998	Full match	No results	No results	3881025.60045	3529403.02764	3795581.2477	3710171.74376	3483010.0032	3423836.26026	3752556.88093	4175066.02713	4224539.54605	3513490.53441	3570199.09295	3796628.94463	0.94748923740697	-0.0778185391791	0.199208790069518	0.722222222222222	0.217777856458137
Com_530_pos	pretyrosine	C10 H13 N O5	227.07885	1.406	Full match	No results	No results	2561169.15906	1688127.16729	1728348.06916	1217576.41269	1678737.12505	1824154.88663	1617802.18119	1775717.11914	1697629.23502	1767264.54674	1856892.63395	1627577.89703	1.03434527740031	0.0487178557137	0.914039082369957	0.5	0.18149940174409
Com_5312_pos	N-Cyclohexyl-1-[4-(trifluoromethyl)-2-pyrimidinyl]-4-piperidinecarboxamide	C17 H23 F3 N4 O	356.18216	10.71	Full match	No results	No results	126702.79383	144680.07812	130674.941357	107198.734219	120250.800752	130105.52715	116955.488584	133348.007251	116205.051483	124869.602907	110591.181204	119380.625439	1.05304348908002	0.0745650186851	0.337635547253789	0.694444444444445	0.200107776157768
Com_5327_pos	(2Z)-2-(3-Allyl-4-oxo-1,3-thiazolidin-2-ylidene)-N-methylhydrazinecarbothioamide	C8 H12 N4 O S2	244.04527	5.141	Full match	No results	No results	110821.125267	111649.50261	104391.509305	113440.166901	110173.38567	105356.939418	131454.299289	141640.493107	118666.852196	127369.597398	109664.896018	131889.006364	0.862160427376871	-0.213971749649	0.0089984171668321	0.888888888888889	0.576216850113308
Com_5340_pos	Ethyl (2E)-[(4-chlorobenzoyl)hydrazono]acetate	C11 H11 Cl N2 O3	254.04605	8.068	Full match	No results	No results	107525.299468	117286.396522	109151.120488	142429.60521	117893.093807	120158.885213	60402.0786097	61264.0750374	63486.7876806	60895.615649	66913.5967248	63509.8705064	1.8977357008431	0.924279081066	3.73450165342184e-06	1	2.52428019368305
Com_5343_pos	Indole	C8 H7 N	117.05764	5.996	Full match	No results	No results	73185.9202642	85786.3255995	76018.8290176	85748.1347973	72690.2027881	88403.0922953	77705.696856	80740.792334	74997.7202535	85459.1166246	77265.9615929	75323.5909681	1.0219295488894	0.0312957413134	0.651781089135183	0.555555555555556	0.0980468314700495
Com_5348_pos	6,7-Dimethoxy-3a-methyl-5-methylene-1,2,3,3a,4,5-hexahydro-12H-benzo[d]phenanthren-12-one	C22 H24 O3	336.17378	14.268	Full match	Invalid mass	No results	137532.103044	103905.427186	98148.3497357	101649.029609	93639.3855977	85491.8961565	94569.1255775	119394.10331	78784.7140243	122683.344535	137827.180044	121358.659134	0.91958262968015	-0.120948880148	0.481860779753694	0.638888888888889	0.34829045634883
Com_535_pos	pre-putrebactin	C16 H30 N4 O7	390.21157	10.311	Full match	No results	No results	3879055.14075	4472677.75973	3687522.87551	4144704.50003	3551437.22566	4144770.65134	4030617.53948	4345067.16179	4192192.91842	4041374.12808	3167508.11735	3762259.66745	1.01449289848194	0.0207587661683	0.781813530640852	0.5	0.0659337287895043
Com_5372_pos	Rupatadine	C26 H26 Cl N3	415.18289	7.163	Full match	No results	No results	105310.757376	91462.7352551	86877.0371268	141591.229238	99137.6230351	122667.876503	72782.6707524	94000.0274646	102941.4067	94399.361066	114678.498191	90592.7311408	1.13637739139152	0.184442034025	0.238722231578513	0.666666666666667	0.50818517598511
Com_5387_pos	2-{[(E)-(2-Fluoro-6-methoxybenzylidene)amino]oxy}butyl 4-methylbenzenesulfonate	C19 H22 F N O5 S	395.12027	5.575	Full match	No results	No results	88729.781996	104346.470394	99753.8452506	104886.089509	96666.6736457	91519.8016309	104591.725444	118849.959223	140013.766262	98273.2329069	90559.7271957	114489.138649	0.878707842978306	-0.186544524	0.122466386072433	0.75	0.479805313261366
Com_5404_pos	5-Methoxytryptophol	C11 H13 N O2	191.09415	9.298	Full match	No results	No results	126288.577412	112845.644436	117447.907675	120531.656322	117414.573302	132018.552554	27353.5192341	21483.5325725	24396.2030275	25324.6990499	22177.3767136	26140.5523323	4.94667264092473	2.30645842852	2.79140091269495e-10	1	6.33542121799526
Com_5408_pos	dihydroxyphenylalanine	C9 H11 N O4	197.06833	7.399	Full match	No results	No results	98548.6494122	96513.0636137	101187.837591	103331.549083	94864.7948235	100785.30248	103953.193942	95666.9331441	90745.5131267	95825.9241561	97512.383453	94030.289024	1.03028548256552	0.043044150238	0.212570717115612	0.722222222222222	0.120524137905587
Com_540_pos	Gramine	C11 H14 N2	174.11518	5.711	Full match	No results	No results	3825130.67687	4157573.89658	3928646.67348	3872763.57	4018687.38831	4116741.79238	3767453.19931	3904406.249	3977102.30969	3699840.11728	3687063.06276	3910501.48274	1.04241096646826	0.0599241666723	0.0530921094037315	0.805555555555556	0.165586549640716
Com_5411_pos	Endosulfan	C9 H6 Cl6 O3 S	403.81856	0.917	Full match	No results	No results	80130.8203877	60622.6066243	67273.9517615	83026.0459433	67689.8080104	79926.5170354	58481.2893711	75254.7428637	54987.8973302	73073.8664395	70013.50022	73444.2364597	1.08245221689407	0.114303340914	0.312817212517608	0.666666666666667	0.322055345510878
Com_5415_pos	3-(Benzyloxy)aspartic acid	C11 H13 N O5	239.07879	7.463	Full match	No results	No results	41454.8677507	39995.0641968	43622.1185698	45515.705589	39850.6271037	43367.0239196	48600.644729	41277.136816	52418.1337313	46799.448737	43834.9169763	44396.007297	0.915186975954142	-0.12786157365	0.0639092083650562	0.833333333333333	0.343286052761653
Com_5421_pos	14-Methyl-13-vinylpodocarpane	C20 H34	274.26503	15.653	Full match	No results	No results	117772.25664	140690.512035	83572.1538727	72280.131242	60534.9640077	66816.7717902	89662.020881	73968.9866703	70882.362416	79718.5429454	54644.334297	48525.9930974	1.29770934911388	0.375967295859	0.193456948347859	0.666666666666667	0.987538478647447
Com_5432_pos	dilauroyl peroxide	C24 H46 O4	398.33892	0.527	Full match	No results	No results	50353.5270321	88843.7768573	54615.2903692	72878.3775925	33668.823916	69667.6258986	118830.574105	78984.7949769	63044.6462896	94419.0151868	134869.520446	57718.6923107	0.67539614054449	-0.566194159595	0.0754594657056623	0.805555555555556	1.54419621630566
Com_543_pos	hydroxypyridone	C5 H5 N O2	111.03179	1.044	Full match	No results	No results	2991348.69861	2299415.40168	2370657.85377	2101369.85556	2179883.68541	2002573.61836	3409541.69638	1878207.18327	2367263.94977	2005992.65591	3008025.79695	1650579.0199	0.973856747433063	-0.0382185248051	0.99067997167597	0.527777777777778	0.174891953262855
Com_5443_pos	Aethusin	C13 H14	170.10918	11.227	Full match	No results	No results	113525.807178	139906.305267	111165.767369	118757.705012	124008.3836	120456.49205	127007.142868	116302.727008	115322.629661	122627.288149	101100.277984	113329.683652	1.0461854025955	0.0651385453732	0.354753624269341	0.611111111111111	0.177485184339704
Com_544_pos	2',3,4,4',6'-Pentamethoxychalcone	C20 H22 O6	358.1451	0.959	No results	Invalid mass	No results	4019993.56943	3992612.24211	3912352.49293	4145291.79491	3598494.04069	3984531.22333	3660406.46136	4231753.44114	3523586.09733	4080961.74542	3560416.89825	3664237.20825	1.04101486159723	0.0579906647945	0.28853479592623	0.638888888888889	0.165242287407791
Com_5461_pos	Asarone	C12 H16 O3	208.10945	12.183	Full match	Not the top hit	No results	70609.7385201	69042.7224895	76430.4578396	74412.204921	60239.99197	84133.5036425	75926.9010787	83886.7313558	84685.1011859	94018.5869553	114955.184414	101673.307098	0.783341259024036	-0.352287146956	0.0115176430984517	0.916666666666667	0.949354193302922
Com_5463_pos	5-(2-Amino-8-fluoro[1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-methyl-3-pyridinesulfonamide	C12 H11 F N6 O2 S	322.06575	5.369	Full match	No results	No results	96348.9263188	105789.640457	99315.0708965	103218.586153	88535.7149897	97479.9279757	89912.8128766	108905.482208	114413.796232	98743.8195447	92602.6156032	88567.5346938	0.995855667720697	-0.00599143146185	0.984227700334817	0.5	0.0323106525665812
Com_5497_pos	4-Benzoylphenylalanine	C16 H15 N O3	269.10423	9.848	Full match	No results	No results	17141.7978476	28107.8663314	15397.3433902	20795.5316649	16559.7390085	17792.1577684	19971.8329755	21736.4820626	20778.8870232	22936.9926452	22330.1766329	22515.3749377	0.888882026105208	-0.169936140002	0.187502736952229	0.777777777777778	0.546279808843815
Com_54_pos	Maltol	C6 H6 O3	126.0315	1.083	Partial match	Full match	Partial match	68482728.8858	58980924.3647	58599121.962	51303284.9709	54046926.3424	51285350.1226	50685077.1072	59572671.3237	53109691.9412	83452976.0992	50251401.0762	44633210.0257	1.00290691969695	0.00418771490022	0.853611488337843	0.638888888888889	0.171772863033141
Com_5501_pos	N-(2-Cyano-1,3-benzothiazol-6-yl)cysteinamide	C11 H10 N4 O S2	278.03093	9.942	Full match	No results	No results	54133.0264751	83376.7763523	78887.4668379	73183.6723716	85422.4174847	100926.62177	87896.0180251	76714.2361238	102042.246618	89135.1108732	79916.2504501	78896.5859451	0.924853414155894	-0.112703372965	0.372694759878918	0.666666666666667	0.40446931533466
Com_5511_pos	EUPATORIOCHROMENE	C13 H14 O3	218.09374	9.483	Full match	No results	No results	106277.61879	97431.9719494	97900.3662734	120368.402033	108740.180703	128287.857795	119265.160037	91357.1137053	91616.6394157	90599.0737082	87451.1654567	83738.1847695	1.16839442737124	0.224527382397	0.0437076442451727	0.888888888888889	0.632534215247731
Com_5519_pos	Tapentadol	C14 H23 N O	221.17735	9.783	Full match	No results	No results	112674.844835	103033.784165	106649.645097	136146.463432	114754.330483	127038.802532	102473.631408	130224.22791	113754.620179	89640.123836	97759.9412669	118581.855399	1.07336135333327	0.102135849532	0.321925517276767	0.666666666666667	0.306321830081568
Com_5526_pos	Valeroidine	C13 H23 N O3	241.16696	9.617	Full match	No results	No results	99043.8019145	104761.50622	84028.231939	84910.7421655	78000.6712439	91662.0025045	91447.4930194	99364.1104698	102990.159245	106071.188633	96232.5952183	111789.017343	0.892271436813173	-0.164445437461	0.0590745784114057	0.805555555555556	0.468609323925271
Com_552_pos	Pipecolic acid	C6 H11 N O2	129.07878	1.099	Not the top hit	Full match	No results	3417356.88843	3476562.30811	3285178.96772	3488033.34025	3906920.73821	3742130.80278	3163888.93385	3654375.11509	3524233.36903	3342336.65391	3520244.05455	606561.527873	1.19675579897274	0.259128796765	0.320002823907124	0.638888888888889	1.26803185442007
Com_5530_pos	Nodakenin	C20 H24 O9	408.14057	11.495	Full match	No results	No results	97857.6509691	110820.13094	115328.441097	117680.004365	99579.5580821	111908.791416	118905.112759	121387.915455	124380.086874	121554.330034	120931.879878	128363.045106	0.888041755650569	-0.171300581315	0.0104246013938935	1	0.478746848825389
Com_5534_pos	3,4-Difluoro-N-{2-[4-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)-1-piperidinyl]ethyl}benzamide	C21 H22 F2 N4 O2	400.17172	13.94	Full match	No results	No results	117813.405897	112412.586705	107009.783068	102510.650348	88150.7762474	127615.5038	71333.6956275	81527.6307091	60342.2726859	45446.2051796	61219.4157269	73757.538487	1.66531540869645	0.735795447848	0.000673213155743896	1	2.05837911149284
Com_5549_pos	barbital	C8 H12 N2 O3	184.08444	1.525	Full match	No results	No results	136735.143261	83873.21566	73253.2161306	115749.298481	80013.9226411	117026.816201	95739.3156643	119136.674763	93701.7282925	101462.407609	101805.612447	75615.9918836	1.03266575627617	0.0463733715376	0.906710623040113	0.5	0.064705838399687
Com_554_pos	Oxotremorine	C12 H18 N2 O	206.14141	5.684	Full match	No results	No results	3670740.40449	3983377.13204	3766797.45635	3721449.54583	3862957.7991	3944748.72743	3649916.04313	3770596.24598	3871812.25284	838318.744199	3556959.1276	3746529.42396	1.18091568261922	0.239905959985	0.317210570188934	0.75	1.0944115066647
Com_5550_pos	Phantasmidine	C11 H11 Cl N2 O	222.05571	0.521	Full match	No results	No results	59369.7849219	55827.1699759	52044.0022155	59344.4982994	51887.2773344	64256.8658875	107245.907732	88878.760873	66029.0917715	87313.297106	102483.831748	66041.2303763	0.661650217564624	-0.595859359347	0.00402773673246431	1	1.57429221406613
Com_5563_pos	Glipizide	C21 H27 N5 O4 S	445.17851	1.082	Full match	No results	No results	100081.248759	64100.8419597	94665.5304961	79568.2620252	49189.1101316	73450.1704179	110188.996478	88073.0934062	75906.4576899	115127.611092	130645.614173	87143.3434544	0.759457201989118	-0.396959428669	0.0641803022470426	0.805555555555556	1.14148138047753
Com_5564_pos	taurohyocholic acid	C26 H45 N O7 S	515.29317	8.457	Full match	No results	No results	136407.403996	106909.443937	110994.738259	121335.483967	94205.5816287	102949.466188	87352.9173506	103965.740659	103521.073318	58500.0864202	60257.177591	84298.4469644	1.35129197982493	0.434339438048	0.0270468835283676	0.888888888888889	1.2682458493427
Com_556_pos	6-[5-(1-Azetidinylsulfonyl)-3-pyridinyl]-8-fluoro[1,2,4]triazolo[1,5-a]pyridin-2-amine	C14 H13 F N6 O2 S	348.08078	6.425	Full match	No results	No results	2610919.00891	2729382.15733	3009439.93436	3220352.03379	2817807.24787	2816584.51211	3010703.9928	3194138.6726	3234553.60628	3203632.02317	3282603.99566	3197148.60633	0.899685301378578	-0.152507641818	0.0145081199812167	0.888888888888889	0.426894754952824
Com_5571_pos	(2S)-1-[(6-Amino-6-deoxy-alpha-D-glucopyranosyl)oxy]-3-(palmitoyloxy)-2-propanyl docosanoate	C47 H91 N O9	813.67065	0.935	Full match	No results	No results	100474.654822	112172.97697	132735.062997	95572.3348769	95961.6152727	120780.233975	118813.227634	120057.216202	99967.9917379	95922.4960521	109056.229221	112773.16451	1.00168530286522	0.00242933158082	0.970688320549894	0.5	0.0108231593319341
Com_557_pos	(+)-Lacosamide	C13 H18 N2 O3	250.13101	5.385	Full match	No results	No results	3889013.47177	4017671.94121	4076083.71454	3838624.13146	3703183.73627	3707777.62551	3685528.98589	3694947.91322	3725512.46658	3647475.34322	3571762.19594	3455993.73233	1.06662317083841	0.0930505739273	0.0104709255964977	0.944444444444444	0.255632146421468
Com_5581_pos	3-{2-[2-(2-Azidoethoxy)ethoxy]ethoxy}propanoic acid	C9 H17 N3 O5	247.11769	9.112	Full match	No results	No results	89505.399039	113235.636661	101774.863485	99318.7508311	103275.410016	106467.898389	126593.990935	114466.826099	107466.21113	87338.221128	118591.603992	125528.31863	0.902340203528293	-0.148256628804	0.170245506451679	0.805555555555556	0.388957731746326
Com_5586_pos	myrtine	C10 H17 N O	167.13067	5.922	Full match	No results	No results	130599.642192	120610.822714	126085.950984	130416.439898	117742.513631	116931.066708	128402.682551	115803.951305	114108.885634	118561.105617	94208.1017097	125383.737854	1.06592972084962	0.0921123210951	0.211796736130681	0.75	0.269379667984578
Com_5587_pos	Styrene	C8 H8	104.06255	0.527	Full match	No results	No results	69080.7262127	85145.9977571	72112.6713901	91216.8183131	47792.8963715	93546.0145567	100764.892047	107105.796239	80310.1308168	121784.311093	64212.8285296	98290.3196148	0.801607952726584	-0.319031273352	0.135902576087142	0.777777777777778	0.888870364735125
Com_5592_pos	Diphosphoric acid, mono[(2E,10E)-3,7,11,15-tetramethyl-2,10,14-hexadecatrien-1-yl] ester, ion(3-)	C20 H35 O7 P2	449.18849	5.766	Full match	No results	No results	69756.6048065	113590.704712	79003.2521222	101292.419777	80076.4094908	62906.2771404	106024.408466	105673.079874	105590.175984	78359.0045621	85260.9852151	81108.3369901	0.901443510646654	-0.149691007515	0.314265585824546	0.694444444444444	0.466825327624819
Com_5593_pos	N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1-methyl-6-oxo-1,6-dihydro-3-pyridinecarboxamide	C15 H14 N2 O4	286.09428	8.56	Full match	No results	No results	68244.5528578	61518.5123223	63650.2738118	66993.5654592	61050.7515709	81064.4732385	74209.4312915	63828.6474688	79543.8642052	88361.9085323	100544.285132	84418.7396862	0.819956184523669	-0.286381275473	0.0331314030775654	0.861111111111111	0.767127986204259
Com_5599_pos	(+/-)-Gatifloxacin	C19 H22 F N3 O4	375.1613	15.2	Full match	No results	No results	75272.8788305	118915.405905	131728.419152	113340.145277	117906.595517	107476.486043	95508.2074202	103295.904821	92718.394509	76994.0032057	67521.2741736	73691.7621246	1.30390701423687	0.382840990058	0.0316570106670731	0.888888888888889	1.04417429822489
Com_5601_pos	Heptopyranosides	C13 H24 O7	292.15242	6.011	Full match	No results	No results	120060.011153	122847.438597	116547.954092	122837.999245	98997.1240504	121618.716894	120213.899598	101418.747541	131327.46798	122234.117973	110536.929541	125851.772676	0.98781070926914	-0.0176934852257	0.828629690430999	0.583333333333333	0.0465293215559219
Com_5603_pos	Dihomo-gamma-linolenic acid	C20 H34 O2	306.2548	14.475	Full match	No results	No results	121832.702949	107326.403398	104000.106519	105006.308122	104047.024346	125236.319567	103915.484857	95187.7962678	98858.8393646	87815.7766451	89790.780805	92877.1428293	1.17416443311748	0.231634461456	0.0046938437750185	1	0.629526391710658
Com_5612_pos	Sumarotene	C24 H30 O2 S	382.19528	13.505	Full match	No results	No results	53561.0026908	77566.2692301	100189.705357	50192.719748	70977.5202914	77642.107012	120522.101167	86574.6980314	98455.3453029	82183.0864999	84640.0993309	125276.761831	0.719698516862076	-0.474535409604	0.0267737426269589	0.888888888888889	1.35160580237423
Com_5617_pos	[(1E,4E)-5,9-Dimethyl-1,4,8-decatrien-1-yl]benzene	C18 H24	240.18694	13.813	Full match	No results	No results	39417.1101507	34710.0189535	33873.6929525	30131.6724592	23497.1536396	26878.6115032	23747.4146067	36438.2714355	49045.6097085	37069.0982167	24609.5221865	27263.9418761	0.95122667304667	-0.0721389250807	0.834556711175798	0.444444444444444	0.27285197783011
Com_5623_pos	(E)-Diisopropyl azodicarboxylate	C8 H14 N2 O4	202.09501	0.989	Full match	No results	No results	65280.4903208	101471.641659	108949.472353	122322.607391	91360.4870779	79637.055897	80647.9790483	88981.7996633	110316.257787	88231.7860774	65786.5136257	118577.029271	1.02982652567903	0.0424013358352	0.833727104969006	0.527777777777778	0.140281529149975
Com_5638_pos	diflufenican	C19 H11 F5 N2 O2	394.07365	6.425	Full match	No results	No results	74968.5460771	85084.6809694	102905.030873	111294.679203	88289.8301852	123919.884931	124011.311837	99894.8124463	104653.336867	101500.486921	84091.6405463	92557.4715672	0.966629132025928	-0.0489656198858	0.667057133766829	0.555555555555556	0.237255708400755
Com_5639_pos	3-Hydroxy-4-{[(4-methylphenyl)sulfonyl]oxy}butyl 4-heptylbenzoate	C25 H34 O6 S	462.2067	8.593	Full match	No results	No results	113160.656672	115455.651088	111783.48256	131641.209338	117588.84036	107413.548003	101710.403618	110303.825554	104850.575581	117407.37622	101939.304811	97380.0674493	1.10014627635722	0.137695358427	0.0360684370378848	0.861111111111111	0.376892436766628
Com_5649_pos	[4-(6-Bromo-1H-indol-3-yl)-4,5-dihydro-1H-imidazol-2-yl](1H-indol-3-yl)methanone	C20 H15 Br N4 O	406.04166	6.424	Full match	No results	No results	77578.8734655	63839.6915928	76404.0894063	69694.7629475	64910.3108305	60463.5151785	64022.081708	62214.468277	70183.9673842	63525.916964	68989.9749499	78969.0431988	1.01222290829618	0.0175270304288	0.842203604246443	0.527777777777778	0.0884339070556961
Com_5650_pos	[Dichloro(2-chlorocyclohexyl)-lambda~4~-selanyl]benzene	C12 H15 Cl3 Se	343.93895	0.956	Full match	No results	No results	119599.385461	122156.760758	125032.006109	131246.575776	88399.5769902	109557.161617	44619.1086568	104055.410344	110465.550565	99726.662274	105097.74944	99266.1165546	1.23571316861559	0.30534390648	0.155140092577504	0.833333333333333	0.969203738033183
Com_5653_pos	Gracillin	C45 H72 O17	884.47431	11.1	Full match	No results	No results	113945.795108	94355.5858956	95988.7966163	123594.725097	101962.601764	122571.17329	108677.152428	92755.5834969	91545.6102653	69167.2878692	85380.7024377	121857.731475	1.145832337906	0.196395959481	0.157675089967084	0.805555555555556	0.586485781386524
Com_5657_pos	Karakoline	C22 H35 N O4	377.25511	12.573	Full match	No results	No results	117273.619927	107523.314781	86018.6357542	114214.555618	87077.574437	86510.9352139	112735.903152	129601.283885	102754.814959	108267.973442	102151.629527	118568.527035	0.888052632488952	-0.171282911127	0.117223716654396	0.722222222222222	0.505783687135821
Com_565_pos	Guanine	C5 H5 N5 O	151.04917	1.668	Partial match	Full match	No results	76602.641821	116886.807286	176214.820291	75012.6174037	101469.512279	108824.114245	43318.7576947	43212.9109169	44576.6773739	44753.7676086	44059.5279152	43218.7738205	2.48920528800093	1.31568521616	0.00105422124551877	1	3.43796076951034
Com_5662_pos	(2alpha,3beta,5alpha,25R)-2-Hydroxyspirostan-3-yl beta-D-galactopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->3)]-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranoside	C50 H82 O23	1050.52532	9.993	Full match	No results	No results	94055.7634626	112818.160138	71624.1968191	76298.8018053	78314.8301548	122852.392626	77188.1324899	117046.202194	91324.1474274	87268.2873114	51047.7355773	69019.9707534	1.12795775232822	0.173713032588	0.391715929566336	0.638888888888889	0.519411569667533
Com_5663_pos	(3E)-4,8-Dimethyl-1,3,7-nonatriene	C11 H18	150.14059	11.65	Full match	No results	No results	95231.4272384	85929.6191112	97959.1403052	96184.8442654	99022.8408079	87430.5695394	100876.863094	117291.679906	91167.654018	100212.814207	95531.7940145	99672.5083953	0.92890510659812	-0.106396870973	0.12381634224432	0.805555555555556	0.286965147378243
Com_5664_pos	Palmitamide	C16 H33 N O	255.25532	11.565	Full match	No results	No results	120256.467608	103040.053289	95396.139512	93642.9545565	91411.0468066	94280.0187483	97176.3822053	98302.7179353	99608.6130945	96185.8070528	85589.6014776	88897.6704283	1.05703097275703	0.0800176506925	0.313262372850928	0.444444444444444	0.236102177695399
Com_5686_pos	(Z)-2-[(1S,2S,4S)-1-Formyl-2-hydroxy-4-(hydroxymethyl)cyclohexyl]vinyl beta-L-glycero-hexopyranoside	C16 H26 O9	362.15611	10.143	Full match	No results	No results	81483.393506	88375.5674841	90535.4797434	94028.633774	91865.6375796	86558.3206182	102599.315919	121946.666427	107020.747464	113043.178768	106948.633392	97578.3937732	0.820854589171144	-0.284801417417	0.000656442112222031	1	0.774849747425222
Com_568_pos	afegostat	C6 H13 N O3	147.08936	1.106	Full match	No results	No results	3181232.13547	3322513.15754	2940918.67797	3247815.12974	3663916.33241	3798450.53971	2899929.62298	3535090.00037	3328531.68187	3114882.5071	3284926.32286	455748.666746	1.21275131013669	0.278283738079	0.319544075704099	0.666666666666667	1.4354996278787
Com_5697_pos	(3beta,17xi,22xi,25R)-Spirost-5-en-3-yl beta-D-glucopyranoside	C33 H52 O8	576.36459	11.1	Full match	No results	No results	72882.5280958	125639.961948	98206.9891976	114678.682694	79905.5690005	121766.236765	115798.182011	73764.2618432	113517.893978	92959.6114187	99831.4854568	100597.708351	1.02784859004947	0.0396277601808	0.884277412496219	0.555555555555556	0.173976313664515
Com_5700_pos	(+)-Saxitoxin	C10 H17 N7 O4	299.13375	11.917	Full match	No results	No results	103436.439965	112552.286123	115493.084146	117418.53865	98710.66017	117327.230885	109296.298404	99396.0218163	115673.124524	90608.5896728	90056.7172558	91636.7153663	1.11442013629229	0.15629323113	0.0652903654282776	0.805555555555556	0.439773126295008
Com_5709_pos	Phenyl(3-phenylpropyl)silane	C15 H18 Si	226.1175	10.36	Full match	No results	No results	72388.050247	59009.8222115	94657.7644147	83805.6470914	83465.2932333	77191.7968774	98177.6475502	101308.890695	127900.963011	90689.6775644	98031.6091724	85764.6651071	0.781756317132409	-0.355209122715	0.0170833649514287	0.944444444444444	0.982789730979701
Com_5713_pos	anthramycin	C16 H17 N3 O4	315.12077	8.671	Full match	No results	No results	121733.576577	115327.20236	122375.581152	117372.164766	107610.580523	121309.676951	106969.338535	80022.3066078	113947.294903	112997.634606	114325.025089	89994.3439757	1.14148321500425	0.190909645539	0.0718530565927628	0.916666666666667	0.555048106850873
Com_571_pos	1-Amino-1-carboxycyclopropane	C4 H7 N O2	101.04749	1.162	Full match	Invalid mass	No results	2586075.9547	2526472.66255	2809037.99941	1930076.72077	2470982.04845	2694337.17022	2598855.35705	2885078.31376	2563808.6898	2857930.6584	2918948.45574	2582238.46675	0.915286813542889	-0.127704198881	0.158652765279968	0.777777777777778	0.37501466513681
Com_5726_pos	brevione F	C27 H32 O5	436.2271	8.295	Full match	No results	No results	59377.5839741	64443.3552197	69187.394403	83854.7064973	83440.5314669	68965.6159041	95498.1741779	98368.2992977	97927.2989144	105875.240179	104757.95531	107476.434633	0.703831435760279	-0.506698143172	0.000877461684087458	1	1.41876494741121
Com_5739_pos	Anecortave	C23 H30 O5	386.21052	14.269	Full match	Invalid mass	No results	129631.472217	113519.8185	89577.4745208	91431.3082515	108166.57498	92375.2207518	109293.388787	92134.0457652	85194.3945346	94262.2192629	112146.730171	116053.159945	1.0256416723034	0.036526785638	0.783109042175612	0.5	0.134025292802189
Com_5743_pos	(6E)-6-Ethylidene-3-methyl-5-(2-methyl-1-propen-1-yl)-1-[(1Z)-1-propen-1-yl]cyclohexene	C16 H24	216.18717	12.108	Full match	No results	No results	71590.8478621	77526.5598521	79313.073088	100853.07893	95101.923734	109003.694293	105400.265712	102817.188792	104301.9284	100404.139278	88778.0784502	104053.95993	0.880535338815814	-0.183547189512	0.1064264372181	0.75	0.571757184986204
Com_5745_pos	(Z)-N-{(2S)-2-Amino-1-hydroxy-3-[(Z)-(hydroxy{(2R,3R)-3-[hydroxy(imino)methyl]-2-oxiranyl}methylene)amino]propylidene}-L-valine	C12 H20 N4 O6	316.13708	0.991	Full match	No results	No results	129398.704389	75190.7736716	103845.428979	92284.0385593	69181.798756	70004.3358501	58038.876835	104242.342672	118349.88853	109437.368717	79534.0582357	86942.562392	0.970101224042788	-0.0437928034584	0.841467755935362	0.583333333333333	0.289096045256268
Com_5750_pos	1-[(1E)-3-Bromo-1-propen-1-yl]naphthalene	C13 H11 Br	246.00417	0.903	Full match	No results	No results	52984.3357454	61013.4557039	51300.5792151	46940.4937016	53330.7874384	63294.4193769	124974.122204	62650.7375675	54797.0384764	58317.6039942	67732.7510844	53599.4640413	0.779166330386271	-0.359996758373	0.180989332156742	0.805555555555556	0.817515526982337
Com_5758_pos	1-((4-Chloro-3-methylphenyl)sulfonyl)piperidine	C12 H16 Cl N O2 S	273.06029	0.965	Full match	No results	No results	103098.915194	81363.6816009	126005.905788	109037.255672	98970.5426058	100537.028118	80199.6421128	99006.5423418	78035.5341718	88200.9626821	91789.3620639	75575.7245905	1.20710599107673	0.27155235885	0.0304623678960919	0.888888888888889	0.729686474769968
Com_575_pos	4-[(Z)-{4-Oxo-2-thioxo-3-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene}methyl]benzoic acid	C18 H10 F3 N O3 S2	409.00562	1.279	Full match	No results	No results	3087874.71259	3518872.94064	3716309.7239	3443983.90723	3333928.45608	3694273.99735	3059062.5151	3306708.2985	3144501.00117	3005940.92984	3096102.61598	3361719.49774	1.09598426971691	0.132227091944	0.0259342118175038	0.861111111111111	0.363398759222041
Com_5768_pos	Gibberellin A4	C19 H24 O5	332.16305	15.207	Full match	Invalid mass	No results	86665.9368041	78570.2175815	82468.0472944	82687.6033787	70374.3338137	76575.7622535	66905.0355488	66465.8030849	92412.6474588	72074.7843228	93205.9589117	95064.3573454	0.9819251823748	-0.0263149920673	0.920853183376346	0.527777777777778	0.0423904016587675
Com_5773_pos	Cyromazine	C6 H10 N6	166.0966	8.551	Full match	No results	No results	3018.35310728	3196.25191709	3302.27057153	3057.33103633	2667.07582797	3929.8216691	4591.6632293	3364.12594538	3599.21629912	3227.52862805	4360.55270344	3798.07492403	0.835664050299525	-0.259005021453	0.0448608047491699	0.861111111111111	0.705775117238073
Com_5774_pos	{4-[(2-{[3-(4-Morpholinyl)propyl]amino}-9-phenyl-9H-purin-6-yl)amino]phenyl}(1-piperidinyl)methanone	C30 H36 N8 O2	540.29377	6.676	Full match	No results	No results	122989.674242	101276.903826	92057.2472679	88599.0964981	101499.630758	111788.670065	117488.821912	114951.571286	111873.379706	113407.562292	95943.7806968	120182.197246	0.917435167586192	-0.124321884296	0.1660919893415	0.75	0.360449522595884
Com_5795_pos	Butylphthalide	C12 H14 O2	190.09895	10.045	Full match	Invalid mass	No results	84244.0921805	74410.5923886	87511.3470314	80697.6057711	65885.2937472	74752.1677809	87794.9973256	83739.7177636	83992.704047	59624.788221	63145.7701293	85720.8841374	1.0075045166561	0.0107863063887	0.859131084405726	0.527777777777778	0.0927346062923862
Com_5812_pos	2,4,6-Tris(4-hydroxybenzyl)-3-methoxy-5-[2-(3-methoxyphenyl)ethyl]phenol	C37 H36 O6	576.25189	5.482	Full match	No results	No results	92169.3875461	95347.1144921	99069.0457198	91493.5829973	97811.2818521	100570.337575	123134.805956	101766.776493	97852.4585292	80326.7895284	98820.9644668	104174.946229	0.951134915751354	-0.0722780971453	0.488711240230697	0.722222222222222	0.17081243440812
Com_5818_pos	(2E)-3-(3,4-Dihydroxy-5-methoxyphenyl)-N-(4-{[(2E)-3-(3,4-dihydroxy-5-methoxyphenyl)-2-propenoyl]amino}butyl)-N-(3-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenoyl]amino}propyl)acrylamide	C38 H45 N3 O12	735.29718	12.614	Full match	No results	No results	68276.51475	19512.4177059	124092.360862	45207.1465217	37926.2868818	44850.855453	27529.9806073	20920.8915616	9285.38078488	5593.13630369	26959.3842783	24477.1792656	2.96137986814451	1.5662695627	0.0156473537940408	0.888888888888889	4.26245611125459
Com_5823_pos	Arabinosylhypoxanthine	C10 H12 N4 O5	268.08127	8.875	Full match	No results	No results	59342.1238122	76409.9376751	73174.8549885	90298.943538	68917.2238001	84317.4406872	77548.4829678	80340.3925045	74318.5820683	87450.0663743	83612.277862	71839.167935	0.952329998685283	-0.0704665161325	0.437322598599112	0.611111111111111	0.25682259797386
Com_5827_pos	ethyl dibunate	C20 H28 O3 S	348.17463	7.609	Full match	No results	No results	49920.7974314	58272.6596335	55451.9116891	78307.7702053	61332.8549098	74421.0691672	73896.8461409	83372.5759077	94210.7830327	82008.7539763	76557.3955651	75381.1193533	0.778091647641217	-0.361988001616	0.0126900075393011	0.888888888888889	1.03907198780936
Com_582_pos	2-(3-CARBOXYPROPIONYL)-6-HYDROXY-CYCLOHEXA-2,4-DIENE CARBOXYLIC ACID	C11 H12 O6	240.06266	1.079	Full match	No results	No results	2969727.53798	2906720.98585	2558723.04081	2241923.45547	2208851.2423	3224929.2475	3310046.71606	3478982.90365	3070246.58798	2927740.15342	3158561.42449	2433594.58375	0.876583296904994	-0.190036905988	0.129544292759672	0.777777777777778	0.540696474964678
Com_5835_pos	1-Chloro-3-[(E)-1,2-diphenylvinyl]benzene	C20 H15 Cl	290.08674	6.16	Full match	No results	No results	76997.4266841	70244.7183284	94668.9424761	76934.298431	88625.3554724	82031.2864192	91311.2033456	91445.1563787	100533.683378	98513.7187772	116752.289918	118351.809132	0.79347672288316	-0.333740193533	0.00498021318034142	0.944444444444444	0.912181499482559
Com_5839_pos	1,1-Difluoro-2-phenyl-4-penten-2-ol	C11 H12 F2 O	198.08636	8.986	Full match	No results	No results	47542.4846887	56698.4903508	57841.5768106	71420.8589149	66255.4279906	79097.6766995	83764.3179173	91906.5313928	84255.9179389	86970.8630966	93600.0001756	95026.827911	0.707449509522384	-0.499300908018	0.00384530960711951	1	1.43028827941936
Com_5852_pos	Menadione	C11 H8 O2	172.05207	9.133	Full match	No results	No results	115399.884112	125496.830868	114622.126468	104251.518479	112201.802466	80734.0740366	103102.496744	111410.556629	100263.108173	90545.6939959	94792.9868085	96325.8581837	1.09433550702545	0.130055114836	0.268976114658707	0.805555555555556	0.361222506578469
Com_5867_pos	9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid	C13 H18 O4	238.11986	12.311	Full match	No results	No results	80029.7954387	64582.8428674	83800.2737373	87017.4595694	87555.2615229	88678.9628715	93585.1903052	100851.052022	110435.968123	102826.669897	111073.531777	97146.1653998	0.798262325490648	-0.32506517113	0.00365445749029346	1	0.906930086178395
Com_5869_pos	2-Acetamido-5-oxo-5-(phosphonatooxy)pentanoate	C7 H9 N O8 P	266.00951	6.329	Full match	No results	No results	30989.2953441	33328.4377389	39962.8676796	30912.9685696	38767.5186484	36264.1335623	121291.060353	115792.141723	122193.430188	103216.468779	116470.693766	109876.546975	0.305187151203204	-1.71223387087	1.5394088080787e-08	1	4.70825136789476
Com_586_pos	(3S)-2-{(2R,3R)-3-Hydroxy-2-[(methoxyacetyl)amino]-4-methylpentanoyl}-N-[(2S,3S)-3-hydroxy-1-phenyl-2-pentanyl]hexahydro-3-pyridazinecarboxamide	C25 H40 N4 O6	492.29241	11.104	Full match	No results	No results	849354.544444	1072151.69443	1168436.14138	1220100.68698	1353975.87832	1483552.18311	1406435.15451	1320766.78851	1299681.59426	1228168.74793	1716502.61728	971949.025601	0.899800792366665	-0.152322457529	0.353662771775472	0.666666666666667	0.470115302753778
Com_5885_pos	Phenelzine	C8 H12 N2	136.09986	8.001	Full match	No results	No results	101329.755938	83609.7823965	89395.4460653	97551.7536816	88311.5821223	107668.875678	95481.7021657	91865.6019922	91912.6154469	99069.3892177	100019.705464	87942.3507108	1.00278272101925	0.00400904237483	0.999872327791422	0.5	0.0375893196118236
Com_588_pos	Ethyl palmitoleate	C18 H34 O2	282.25476	14.271	Partial match	Full match	No results	3665973.03138	3625650.70289	3528283.79938	3473775.21136	3520792.5524	3588572.56873	3262057.47277	3452661.59197	3242162.82328	3172303.31817	3102110.1156	3369195.29031	1.09196490484413	0.126926489572	0.00138371704783495	1	0.34974188262365
Com_5898_pos	1,1,1,3,5,5,5-Heptamethyltrisiloxane	C7 H22 O2 Si3	222.09249	1.006	Full match	No results	No results	93859.7494803	104835.795491	91217.9494127	92271.5204633	59497.3263208	69942.2214954	106869.656599	79497.0613472	100377.910713	87843.5888595	79188.5240613	76452.9651446	0.9649111624167	-0.0515319726524	0.671399666774418	0.472222222222222	0.264429671591271
Com_58_pos	Choline	C5 H13 N O	103.09953	0.978	No results	Full match	No results	74945452.4426	74634476.5651	72721869.7595	73789141.2455	70116053.8411	72387418.172	69049781.2792	69496322.2495	66261923.632	66429354.0666	65819149.0449	64718119.8016	1.09164282003665	0.126500891006	0.000195060725962396	1	0.347216828112572
Com_5904_pos	2-(4-Azepan-1-yl-4-oxo-butyl)-isoindole-1,3-dione	C18 H22 N2 O3	314.16192	5.824	Full match	No results	No results	93855.9471004	100415.908227	86276.9569053	94622.3715404	100138.762563	66050.0815063	103854.75208	82736.7264741	100376.112231	89044.001796	53669.6601638	77942.2577353	1.06645972195079	0.0928294790032	0.529061901715585	0.583333333333333	0.332626044434409
Com_591_pos	Eglumetad	C8 H11 N O4	185.0684	1.04	Full match	Invalid mass	No results	2802290.98087	2686002.78421	2530453.5151	1916322.30059	2066520.19578	3290721.85417	2813961.26523	2415110.2601	950759.946836	2743526.73675	1394211.70187	3005514.58403	1.1478056479091	0.198878378481	0.367013925755382	0.555555555555556	0.79569971162155
Com_5951_pos	Avatrombopag	C29 H34 Cl2 N6 O3 S2	648.1479	0.982	Full match	No results	No results	98513.177715	85699.6684388	81095.3903019	95867.9654131	79982.5309771	114821.125445	74370.9962999	87360.5093279	69622.5064444	106459.766064	72558.228422	96503.9573133	1.09687556309505	0.133399866043	0.309553695005961	0.666666666666667	0.392493920716902
Com_5954_pos	(1S,4aS,8aS)-1-Isopropyl-4-methyl-1,2,4a,5,6,8a-hexahydronaphthalene	C14 H22	190.17169	14.997	Full match	No results	No results	123318.772958	68875.5610784	66593.6274834	54227.3292785	48417.611298	52859.3191669	41607.0221002	100161.271933	70142.8210761	59187.1161523	62822.7245183	55548.8090429	1.06373397547739	0.0891373987282	0.815058442281717	0.527777777777778	0.435471261369905
Com_5963_pos	5-Amino-5-carboxy-2-hydroxy-1-pentene-1-diazonium	C6 H10 N3 O3	172.0718	8.477	Full match	No results	No results	60941.5604407	69864.7585307	78097.564604	78229.5830956	88462.7182618	97684.8527293	70377.1792703	115064.806043	85797.4683701	86091.4569015	78224.5001622	83557.2118928	0.911711672999343	-0.133350447802	0.357301064956843	0.638888888888889	0.400426154727906
Com_5965_pos	4-O-alpha-D-Galactopyranuronosyl-D-galactopyranuronic acid	C12 H18 O13	370.07475	1.13	Full match	No results	No results	91937.3653113	91408.0130487	83447.364667	98941.3047801	63307.714109	59524.8844977	62658.4627004	65981.2022467	54101.3572281	100475.161745	78663.2898689	92015.9674604	1.07638588541197	0.106195378235	0.557709270266792	0.555555555555556	0.335371388563164
Com_596_pos	Hex-2-ulofuranosyl hexopyranosyl-(1->6)hexopyranoside	C18 H32 O16	504.16799	1.113	Full match	No results	No results	3611784.53911	3470948.37393	2959942.75104	3710205.62477	3004084.72469	3308817.69735	3079498.08881	3076050.61572	3463004.72369	2909384.55232	2801699.40461	2929860.70051	1.09892307098236	0.136090395389	0.088209737791158	0.805555555555556	0.36809147345273
Com_5990_pos	gamma-Glutamyl-S-(4-{(E)-[(1H-indol-3-ylacetyl)hydrazono]methyl}-2-nitrophenyl)cysteinylglycine	C27 H29 N7 O9 S	627.17512	6.384	Full match	No results	No results	85555.6412891	102406.609115	87649.5581987	109566.358826	95147.9471645	86375.4176829	101081.064269	119750.802934	98516.7752912	102774.079624	101499.606423	111518.632519	0.892245292021855	-0.164487711048	0.0503874283893081	0.805555555555556	0.45891112103192
Com_5993_pos	Flusulfamide	C13 H7 Cl2 F3 N2 O4 S	413.94603	0.88	Full match	No results	No results	104855.072394	95651.2510036	104633.461308	89043.5262868	102492.611144	88055.0215416	80567.8598613	41486.5627566	58550.8230418	68170.167231	49145.7067187	84802.9191984	1.52781347495041	0.611468420867	0.00952941290499318	1	1.79203346740486
Com_599_pos	Dichlorocarbene	C Cl2	81.93753	0.281	Full match	No results	No results	2917340.62491	2957375.07829	2888062.16046	3148100.29295	2717850.2992	3006702.41405	2905767.69256	2766168.26271	2827591.34086	2978656.17535	3014247.99444	2874612.77054	1.01545378878212	0.0221245870375	0.549177288630322	0.611111111111111	0.0614837906702166
Com_6006_pos	bromobutide	C15 H22 Br N O	311.08723	0.918	Full match	No results	No results	87077.4924924	114281.545607	78485.5927904	110711.074537	95659.6279645	113244.346762	86880.8610934	94419.4589089	102365.101894	101950.513109	101141.97334	95104.4272029	1.03024314091154	0.0429848585654	0.765449940095527	0.611111111111111	0.144468649560109
Com_6007_pos	[(2S,9aR,9bS)-4-Hexyldecahydro-4H-pyrrolo[3,2,1-ij]quinolin-2-yl]methanol	C18 H33 N O	279.25536	12.357	Full match	Invalid mass	No results	95404.6130633	94092.6069431	77201.1828943	93248.8290517	87516.9428782	95082.5216805	93787.9186028	114182.918598	103587.447808	105087.195303	92711.9281382	65929.2698945	0.94308927519821	-0.0845337483885	0.601007311345426	0.638888888888889	0.189223046914183
Com_600_pos	Gallic acid	C7 H6 O5	170.02119	1.973	Full match	No results	No results	2198387.61037	2306903.71034	2185257.21519	2090413.74111	2365875.56597	2406609.09922	2315016.96223	2744833.9582	2739823.68032	2705083.55351	2500188.84089	3486649.37155	0.821839598837579	-0.283071249086	0.018221804365777	0.944444444444444	0.748427826041759
Com_6013_pos	3-bromocyclohex-2-enone	C6 H7 Br O	173.96773	0.865	Full match	No results	No results	76634.134382	47148.8931754	38652.6810824	43659.3075659	41499.9627677	36101.0041489	35837.0364088	35040.9289678	49397.567359	52134.1303867	48036.9102473	39664.0971927	1.09067414462088	0.125220139096	0.628574831038778	0.472222222222222	0.365063820002857
Com_601_pos	[(1R,2R,5S,8S,9S,12R,13R,14S)-3-Ethyl-16-hydroxy-8,12,14-trimethoxy-17-oxo-3-azahexacyclo[7.6.3.1~10,13~.0~1,11~.0~2,9~.0~5,18~]nonadec-5-yl]methyl 2-(2,5-dioxo-1-pyrrolidinyl)benzoate	C35 H44 N2 O9	636.30617	6.886	Full match	No results	No results	3455754.39658	3439066.95745	3253460.93724	3095434.7024	3104323.0368	3456655.05786	3449409.8303	3325845.64171	2915223.56667	3063994.58604	3151436.94263	3036568.69919	1.04551758033665	0.0642173209913	0.207691038678885	0.75	0.178817606881614
Com_6026_pos	2-[3-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-4-oxo-5-azabicyclo[9.2.2]pentadeca-1(13),11,14-trien-10-yl]-N-(8-quinolinyl)acetamide	C33 H30 N4 O4	546.22816	8.277	Full match	No results	No results	66141.7111322	85149.9802241	85562.9708887	90482.3490323	66397.6524272	90702.8480813	90538.0819978	94882.8373229	78944.9015388	89572.0975161	62305.5846861	62968.8481654	1.01090364333332	0.0156454899114	0.871974716746227	0.527777777777778	0.0835828571198699
Com_6029_pos	Methohexital	C14 H18 N2 O3	262.13076	6.2	Full match	No results	No results	10364.9664869	10826.7896965	12663.0882802	11906.0003774	11906.1101247	10900.1024907	12658.7660557	15027.5692553	11655.8243652	14709.466302	4752.0558339	11787.092528	0.97133170867414	-0.041964036383	0.869111402636481	0.638888888888889	0.124251212972391
Com_6031_pos	Domperidone	C22 H24 Cl N5 O2	425.16163	11.893	Full match	No results	No results	47966.9699819	39818.3442893	48205.054198	74300.4010946	52817.1159021	58403.7338705	59841.7813354	55534.2034711	46820.6654203	49605.1266242	47091.5001643	61719.3317047	1.00280404011554	0.00403971365277	0.921003650332232	0.527777777777778	0.177255190930053
Com_6039_pos	Kanokoside A	C21 H32 O12	476.18761	7.34	Full match	No results	No results	103583.937896	96789.2597301	86366.6772265	101092.777043	102318.254003	105989.855457	105011.886305	93061.9334041	93748.8924639	114866.778111	88439.2592361	82649.6045763	1.03178105778628	0.0451368657643	0.556431981806214	0.611111111111111	0.140291884123838
Com_604_pos	Kahweol	C20 H26 O3	314.18449	13.483	No results	Invalid mass	No results	77688.180547	96467.1027683	140033.694731	135177.355781	143047.676686	150352.597752	271774.909954	256008.458779	244522.713325	271055.370901	278139.67906	276770.77618	0.46473106638174	-1.10553200541	0.000619962712018854	1	3.14014423776892
Com_6056_pos	4-(hydroxylamino)-N,N-dimethylaniline	C8 H12 N2 O	152.09468	7.48	Full match	No results	No results	53564.677519	50178.1331637	55196.4379441	56980.7430611	57546.8756779	55276.2996644	60205.6261788	74981.809585	77087.0145435	79302.9675906	65652.666204	77717.3206388	0.755822803969103	-0.403880048006	0.00090302165298777	1	1.09110494192086
Com_6064_pos	gamma-glutamyltyramine	C13 H18 N2 O4	266.12581	9.079	Full match	No results	No results	86740.829731	108450.265383	91007.9791706	89627.8877591	94350.2008155	107162.973149	97058.9891732	111238.035895	92447.7635259	101631.539571	114680.547539	106688.201723	0.92560271319444	-0.111535001502	0.158495210109509	0.75	0.31376463200017
Com_6065_pos	Ethyl 1-(benzoylamino)-3-(2-furyl)-5-oxoprolinate	C18 H18 N2 O5	342.12127	8.157	Full match	No results	No results	74394.7697396	74897.8977315	47198.295104	90154.2806468	80978.7837068	75874.9878027	100930.26007	100328.222058	112164.107518	113912.64757	89622.0638427	103391.731041	0.714918524544619	-0.484149259896	0.00992743681565204	0.972222222222222	1.38956854529106
Com_606_pos	Levulinic acid	C5 H8 O3	116.04714	1.136	Full match	No results	No results	2517519.13151	1895653.52966	3124571.26695	2646878.83534	2534145.38786	2502592.67588	2651892.88914	2553473.92247	2376754.98658	2358701.21401	2317137.86533	2754857.85182	1.01389093558043	0.0199024697378	0.942166418556563	0.527777777777778	0.0317996472603247
Com_6076_pos	Leu-Leu	C12 H24 N2 O3	244.17791	7.5	Full match	No results	No results	4773.92003477	4768.42325804	4782.4953025	4812.40005609	4464.6370063	4520.85091062	4902.61447583	4688.23439148	4717.27294428	4764.28952846	4462.19920232	4526.77935086	1.0021858031738	0.00315000600543	0.910913795144679	0.611111111111111	0.0323408329429202
Com_6089_pos	Carbazole	C12 H9 N	167.07315	5.989	Full match	No results	No results	104783.629798	92884.1581845	92465.1641805	107586.010985	94390.3579931	110363.619822	102549.977103	99427.6669631	88885.1170219	97174.4739591	77540.0888667	108835.392102	1.04885028510847	0.0688087595678	0.412184454387621	0.611111111111111	0.206360462166781
Com_608_pos	3-[5-(1-Naphthyl)-1,3,4-oxadiazol-2-yl]-5-(2-thienyl)pyridine	C21 H13 N3 O S	355.07684	0.956	No match	Full match	No results	2151836.68743	2455370.3431	3028250.07269	2846655.24574	3393567.54304	2275140.31778	2310148.88482	3063596.08232	2256733.87451	2934069.07104	2730252.88472	2104639.94291	1.04879264657272	0.0687294755023	0.652899391984214	0.583333333333333	0.182498151326153
Com_6091_pos	DL-Atenolol	C14 H22 N2 O3	266.16363	13.386	Full match	No results	No results	73342.2028759	67255.0175156	62980.852275	62017.8234262	69842.9413229	55383.8926747	58497.4963972	59332.7522571	55374.4909442	34711.3076697	43446.4381763	68687.0314505	1.22113207319266	0.2882192454	0.0865477118025878	0.833333333333333	0.872213743012078
Com_6098_pos	2-Hydroxy-2-methyl-2,7,8,10,11,12-hexahydro-1H-[1,3]dioxolo[4,5]indeno[1,7-cd]pyrrolo[1,2-a]azepin-1-one	C17 H17 N O4	299.1146	9.194	Full match	No results	No results	99519.9403746	103678.299613	78987.1179482	108699.563898	108693.457843	110227.168474	98053.8892836	82601.4147765	112059.797554	98075.8302166	97138.0935	102574.330336	1.0326876931331	0.0464040182966	0.658551037774838	0.666666666666667	0.14863709451246
Com_6099_pos	Peldesine	C12 H11 N5 O	241.09638	0.984	Full match	No results	No results	81556.1509446	61445.9236522	62568.2650691	54160.6558792	74773.6340981	60785.1359109	63256.4358884	101564.449062	56729.5533908	43358.5795582	84150.7441322	63538.3770494	0.958050286980325	-0.061826711501	0.915124801802658	0.583333333333333	0.125416797604598
Com_60_pos	N2-[4-(4-Chlorophenoxy)phenyl]-1,3,5-triazine-2,4-diamine	C15 H12 Cl N5 O	313.07622	1.479	No match	Invalid mass	No results	56179621.6898	56564641.1017	63711133.7267	63884967.4716	62813477.0599	61177816.8684	61792836.0202	64542012.6458	63582644.1666	65522492.4732	60528815.1053	62324500.1096	0.963093074650324	-0.0542528660317	0.189455161651148	0.666666666666667	0.157180228955723
Com_6122_pos	3¦Â-Androstanediol	C19 H32 O2	292.23912	14.26	Full match	No results	No results	80020.7064337	69225.020464	75290.4545983	77820.6078336	75021.3228026	75093.853726	95187.0391364	74109.7128546	105393.302504	77212.704303	70892.4737668	109856.566513	0.849470454510023	-0.23536432508	0.115475875038795	0.666666666666667	0.589537841848762
Com_6129_pos	2-(Diethylcarbamoyl)-4-(triethylsilyl)-3-pyridinyl trifluoromethanesulfonate	C17 H27 F3 N2 O4 S Si	440.14343	9.936	Full match	No results	No results	56296.465619	78806.6003603	78726.1417048	96550.2314769	89854.7605798	105034.550334	96926.3890347	100126.403208	98306.0380555	94068.1262035	96063.4937771	96521.527366	0.868141497911172	-0.203997888971	0.134095372417964	0.75	0.677826609804852
Com_612_pos	Triadimefon	C14 H16 Cl N3 O2	293.0923	1.209	Full match	No results	No results	3120441.27184	3122366.15574	3385242.35086	2874137.91959	2754664.51617	2053381.42642	3004932.11963	3101785.42299	2929410.15011	3076780.76196	2611718.61935	2503753.68054	1.00475104928351	0.00683808403545	0.961503024898319	0.611111111111111	0.201313572707018
Com_6132_pos	2-Methyl-2-propanyl 2-(4-bromophenyl)-5-hexyl-1-[(4-methylphenyl)sulfonyl]-2,5-dihydro-1H-pyrrole-3-carboxylate	C28 H36 Br N O4 S	561.15515	15.504	Full match	No results	No results	60395.5537365	58875.4094343	62369.5525079	47174.6567579	54034.444121	87704.567281	69481.3820664	44254.3288491	69520.4493811	61717.6590722	79096.6793664	68376.3421354	0.944214974483083	-0.0828127317917	0.616858043574146	0.666666666666667	0.259549817385521
Com_6136_pos	1,3,5,7,10-Pentahydroxy-1,9-dimethyl-2H-benzo[cd]pyrene-2,6(1H)-dione	C21 H14 O7	378.07493	13.534	Full match	No results	No results	61888.3997014	44119.8040049	57494.1907025	52822.7094976	54583.8364821	65149.6141341	56120.3467551	114743.868452	101454.911428	78780.042594	108944.996149	102832.720419	0.597037403741853	-0.744106777296	0.00465329859183113	0.916666666666667	1.95948613914541
Com_6141_pos	flurprimidol [ANSI]	C15 H15 F3 N2 O2	312.10976	7.706	Full match	No results	No results	92018.0495451	83894.5508786	89246.4624615	97488.3420664	76103.0654497	91441.9089787	92123.5858948	44352.8427637	91183.7260029	83105.2079376	79090.7077331	69441.7436755	1.15435424077857	0.20708601687	0.200976095345581	0.722222222222222	0.667230443804629
Com_6142_pos	trans-Azobenzene	C12 H10 N2	182.08407	5.987	Full match	No results	No results	102362.007773	98816.7122499	113905.398897	106106.015962	81656.1329785	108156.373183	97579.4696256	97679.5428266	96238.2382905	89402.3222921	107119.33573	94935.5719838	1.04811380857521	0.0677953792346	0.442772544749337	0.75	0.17016362509478
Com_614_pos	Isofraxidin ÒìàºÆ¤à¤	C11 H10 O5	222.05223	8.636	Partial match	Invalid mass	Full match	3452357.52267	3390366.34061	3296181.49725	3222048.42583	3042787.6862	3320386.55606	3156159.18979	3088509.68077	2873188.59555	2921739.69541	2805984.03267	2841682.87319	1.11515992261327	0.157250618681	0.00214098425837437	0.944444444444444	0.432176991541384
Com_615_pos	Guvacine	C6 H9 N O2	127.0631	1.091	Full match	No results	No results	3049230.51116	3138169.65503	3136651.55181	2847947.04472	2777055.01767	3264520.02319	3024821.28272	3187474.05747	2510075.8061	2660472.08459	3037888.8851	2885473.24055	1.05243023692121	0.0737246036636	0.268690520460003	0.694444444444444	0.208993292339646
Com_6162_pos	8-demethyl-8-(2,3-O-dimethyl-alpha-L-rhamnosyl)tetracenomycin C	C30 H32 O15	632.17426	0.98	Full match	No results	No results	107010.662208	93738.6647867	99225.1637761	93594.2992015	68710.0951765	108216.214047	72048.8193982	79583.2497944	79587.6810074	69897.1148381	85168.6716403	79149.8551834	1.22572350356458	0.293633575257	0.0343590322488113	0.833333333333333	0.770986219818541
Com_6178_pos	(1alpha,3beta,8xi,9xi,14xi,22R)-Stigmast-5-ene-1,3,22-triol	C29 H50 O3	446.37465	15.769	Full match	No results	No results	115887.573566	115186.236571	94350.6181407	66966.1589443	98039.7841003	88575.9059438	87818.021237	70445.0110166	73128.329453	71219.389423	56027.1228708	72402.4448187	1.34327637575152	0.425756166199	0.0194706518877687	0.861111111111111	1.14477579581233
Com_6179_pos	(-)-clavaminol A	C12 H27 N O	201.20883	10.658	Full match	No results	No results	78466.3138382	88180.7589213	82920.1828398	84095.9785485	83420.6146516	84115.3810036	111995.896149	102527.31149	106600.612768	105944.379115	86288.7144707	86666.0470352	0.835300084090774	-0.259633511607	0.0106298017667892	0.944444444444444	0.694095467536553
Com_6188_pos	2-Bornanol, 2-methyl-	C11 H20 O	168.15101	12.449	Full match	No results	No results	81988.2310905	95610.7249374	95924.0855024	90616.0069258	83154.6110506	94308.6308375	88942.9909903	70383.7359463	98420.7789273	109993.588996	98785.8514611	94074.836255	0.966108755229967	-0.0497424919553	0.699821044477134	0.638888888888889	0.114836034217774
Com_6199_pos	UNII:OUT5YHB7BO	C18 H35 N O2	297.26566	12.978	Full match	No results	No results	92212.9928867	92814.7576531	81610.1729952	94165.4989674	65143.894553	60203.0104426	84641.623471	52702.4710915	112747.196254	69829.921635	61413.2037403	44270.5593506	1.14225715260598	0.191887476468	0.327025543785802	0.666666666666667	0.683494586680926
Com_61_pos	Glu-Glu	C10 H16 N2 O7	276.09473	1.006	Full match	No results	No results	67258887.5441	67900917.197	62383542.6623	62750797.2679	58649472.1779	62772873.1384	62790308.453	66320400.9209	64380590.175	62745839.4993	64341759.5935	63648074.4688	0.993466145537424	-0.0094572894632	0.758364369257238	0.611111111111111	0.0545224645671518
Com_6200_pos	Glycidyl Stearate	C21 H40 O3	340.29646	15.701	Full match	No results	No results	53729.6214781	68941.7058856	112328.692541	55039.2317328	45027.2328754	44286.6379857	45142.2975853	40624.054036	58067.2719256	50915.6324376	49977.3173955	42475.6758947	1.32085707356616	0.401474364834	0.178613181284258	0.722222222222222	0.924697714176828
Com_6204_pos	mefexamide	C15 H24 N2 O3	280.17923	14.633	Full match	No results	No results	79497.1647299	65403.3139863	75979.4078832	81407.9036096	99555.0714847	105159.474737	96702.0546272	97643.7304881	79758.0593209	85309.4394574	61965.5181046	96382.8313038	0.979219594154393	-0.0302956682839	0.834934673304989	0.527777777777778	0.165269356094803
Com_6210_pos	1-(Tetrahydro-2-furoyl)piperazine	C9 H16 N2 O2	184.12086	7.846	Full match	No results	No results	93608.7490753	102545.896769	91116.5247964	90016.2824089	103415.827884	105189.023749	95943.4156498	100727.240858	92699.2254529	109218.579518	91246.3915182	96681.2858016	0.998936373486367	-0.00153530533713	0.974100762349771	0.472222222222222	0.0331398875978729
Com_6229_pos	Methyl 4-[3-(trifluoromethyl)cyclohexyl]benzoate	C15 H17 F3 O2	286.11702	10.159	Full match	No results	No results	56920.0058738	65363.0618793	74058.1004331	78287.4825102	77112.5958248	86991.9910075	98217.6622215	98234.8027769	83796.7156463	89018.2745043	68349.0829719	82491.6794008	0.843542214386173	-0.245467826064	0.064226467796612	0.833333333333333	0.692678768806382
Com_6234_pos	3-(6-hydroxyindol-3-yl)lactic acid	C11 H11 N O4	221.0683	6.313	Full match	No results	No results	96047.9597724	91060.0695058	97490.0623584	99818.394763	92602.0476237	100154.277481	90576.7578349	98534.6769907	94400.3394613	86979.4593903	102186.10355	90677.5363351	1.02452794604336	0.0349593372709	0.412675751552191	0.666666666666667	0.102143040912337
Com_623_pos	Phosphoric acid	H3 O4 P	97.97672	12.032	Full match	Invalid mass	No results	1615092.70512	1776318.50023	1923542.96706	2018587.58232	1865246.87492	1968656.77816	2144286.2828	2292886.16929	2321408.05877	2375282.62998	2408588.41652	2286238.83875	0.807556253551775	-0.308365334903	0.000549361693040572	1	0.855148869082301
Com_6245_pos	bendiocarb	C11 H13 N O4	223.08377	7.249	Full match	No results	No results	59963.7397634	50392.038258	58477.9552519	48771.7781912	56218.9263619	49992.9052895	57426.7751155	57539.000895	59490.9940863	66473.0367111	56984.2548647	60655.551961	0.903080826717204	-0.147072978626	0.0420640345582917	0.805555555555556	0.419951000813503
Com_6247_pos	5,7-Dihydroxy-8-[(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl]-3-(4-{[(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl]oxy}phenyl)-4H-chromen-4-one	C45 H58 O5	678.42851	11.584	Full match	No results	No results	66232.8315765	81141.162102	79911.728529	70828.6149088	85028.7675312	104015.210896	101777.77005	108469.231031	110107.399483	79765.4774744	98115.1903195	83931.1719469	0.836802758072063	-0.257040488223	0.0576022619685598	0.777777777777778	0.723936661134274
Com_6249_pos	N-Acetyl-L-tyrosyl-N-{(3S)-6-carbamimidamido-1-[(2,6-dimethylbenzoyl)oxy]-2-oxo-3-hexanyl}-L-phenylalaninamide	C36 H44 N6 O7	672.32537	0.964	Full match	No results	No results	69017.0451042	90822.6270948	64979.7610927	92729.0228732	90622.9844532	81727.8733105	95252.6140769	83912.263581	81730.2840438	94699.5305388	80559.4964402	72992.2075831	0.962197351338557	-0.0555952667996	0.576137519706433	0.388888888888889	0.192407779432512
Com_624_pos	3-(2,6-Dioxocyclohexyl)propanenitrile	C9 H11 N O2	165.07871	7.605	Partial match	Full match	No results	3265440.32581	3257123.50933	3151921.17783	3124757.90159	2904762.13428	3055044.3295	3061137.66096	2956062.91659	2849733.6367	2754762.4846	2826403.69595	2865430.87509	1.08349065744687	0.115686713641	0.00683700480217117	0.916666666666667	0.317693969276754
Com_6254_pos	2,7-Dimesitylbenzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone	C32 H26 N2 O4	502.18773	0.967	Full match	No results	No results	91962.7005523	104387.060233	80251.1967846	85415.3342147	96912.5074964	77957.0108485	72088.026126	61481.8911116	70016.8905888	67876.6624655	62501.1277367	102626.231483	1.2297230583842	0.298333447855	0.0400538011156387	0.861111111111111	0.858565683626805
Com_6265_pos	1,1,1-Trifluoro-2-heptadecanone	C17 H31 F3 O	308.2339	15.029	Full match	No results	No results	75860.1284224	90121.1524192	82356.0630925	82700.7286245	54821.9676097	76268.5884536	56847.9508596	65253.5798678	82295.8298872	61700.1525776	81700.1076725	68229.2912173	1.11081426513776	0.151617609557	0.29714387886783	0.722222222222222	0.408355096424167
Com_6286_pos	Cyanazine	C9 H13 Cl N6	240.08914	11.023	Full match	No results	No results	74483.0810863	75733.2121417	69932.0134299	74063.5462977	82925.9078377	83573.5743794	91024.7418703	89855.5711433	90775.1982228	86744.7548688	80890.1371767	83925.7326464	0.880537322029064	-0.183543940161	0.0049051511135242	0.944444444444444	0.508101698914348
Com_628_pos	Dimethyl 2,2'-bipyridine-4,4'-dicarboxylate	C14 H12 N2 O4	272.0788	9.951	Full match	No results	No results	2049687.52902	3080054.95204	3006015.74048	3151967.51323	2053054.49706	2904521.06662	2914164.12338	1971719.06331	2582377.62558	1642702.79176	2656149.7157	2445478.56513	1.14302172538672	0.192852825083	0.288900880930071	0.75	0.548172658333601
Com_6310_pos	2-(2-Nitrophenyl)acetohydrazide	C8 H9 N3 O3	195.06538	8.44	Invalid mass	No results	No results	99959.8600277	111556.158009	92219.547099	76783.0530264	80284.7495363	77332.8231512	73221.798014	62157.1602419	67770.6518323	60905.2915452	60764.5007486	67259.9377452	1.37251860981763	0.456825710695	0.00279712135316075	1	1.22736648305076
Com_631_pos	Piracetam	C6 H10 N2 O2	142.07391	1.082	Full match	No results	No results	2670168.28612	2754999.16007	2696718.76295	2651712.74156	2539673.58634	2708599.92059	2474425.12096	2441653.24017	2816812.08311	2589755.11353	2449294.76392	2283768.7231	1.06417256138291	0.0897321106753	0.0798754432960728	0.805555555555556	0.253111598097666
Com_6320_pos	Bisphenol A ethoxylate diacrylate	C25 H28 O6	424.18729	9.62	Full match	No results	No results	69048.7424903	101163.561325	103553.770566	110521.46627	86983.5321135	103546.364161	98198.5340722	97023.6789992	92441.8928273	99799.1097501	58211.33757	77654.0972569	1.09838709652777	0.135386582414	0.396014278978442	0.75	0.408221053935673
Com_6323_pos	(4S,7R,8S,11S,18R)-18-[(2S)-2-Butanyl]-11-isopropyl-4,7-dimethyl-6,13-dioxa-20-thia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1~5,8~.1~12,15~]tetracosa-1(21),5(24),12(23),14,19(22)-pentaene-2,9,16-trione	C24 H32 N6 O5 S	516.21742	8.057	Full match	No results	No results	81282.937465	81126.1241612	88778.6248674	84917.2357478	84624.2958497	81719.6264874	98186.7065052	90498.9766862	87842.8926391	88657.3516762	91419.7880142	97081.9820792	0.907458928121955	-0.140095747135	0.0027067649236099	0.944444444444444	0.38243240274436
Com_632_pos	Ebselen	C13 H9 N O Se	274.98444	1.118	Full match	Invalid mass	No results	2185206.1896	1505289.63952	2105660.31879	2188907.8802	1981502.24118	1590688.26886	1907610.6504	1743782.77697	1877975.61405	1925709.06602	1879531.59409	2042562.49557	1.01582839197036	0.022656702342	0.938673206032416	0.638888888888889	0.0607886553875403
Com_6342_pos	(E)-parinaric acid	C18 H28 O2	276.20785	15.075	Full match	No results	No results	91279.2830273	93034.0827212	62864.8081004	72990.2974612	64783.1268941	74143.7782754	64912.9728243	65709.286729	57057.3912496	55064.9711954	64740.9879303	66778.1704047	1.22666258559873	0.294738465768	0.0350387048430101	0.805555555555556	0.775927719842097
Com_6343_pos	Menadiol	C11 H10 O2	174.06776	10.389	Full match	No results	No results	99520.1578044	99913.4777439	80589.5838644	72778.8208004	75791.8569527	85242.9488736	70796.9057543	95460.6261043	74874.0505877	76887.9503503	68958.7226009	86971.176941	1.08415964020485	0.116577206115	0.313778820035302	0.694444444444444	0.331748454301478
Com_6349_pos	plakorsin B	C22 H38 O3	350.28064	15.076	Full match	No results	No results	69447.2986341	74531.3093662	71883.1225417	76554.8138334	73049.0529824	66009.3732374	56658.2447601	74028.449847	84578.0657525	73737.4897599	75482.1673224	77452.6005991	0.976326836135665	-0.034563908227	0.771287740130997	0.694444444444445	0.0713859027562173
Com_6358_pos	2-Cyclohexyl-1,1,1-trifluoro-4-penten-2-ol	C11 H17 F3 O	222.12236	11.499	Full match	Invalid mass	No results	55758.7441982	60003.6251677	77957.9701462	69282.3197029	71378.2955318	79693.1510504	76500.5079707	79149.0331953	83521.9024326	96153.8768619	81789.280545	87735.0257662	0.820192952196536	-0.285964748046	0.0161185200427854	0.916666666666667	0.813417582082244
Com_635_pos	2-amino-2,3,7-trideoxy-D-lyxo-hept-6-ulosonic acid	C7 H13 N O5	191.07903	5.368	Full match	No results	No results	1917234.51329	1921356.8659	2177321.67513	1728437.62711	1844651.85301	2204357.89176	3304966.91126	2218390.17292	2224625.0195	2229484.4007	2164207.34069	2031854.06782	0.832069510052936	-0.265224040536	0.0661717585732624	0.888888888888889	0.687568513226869
Com_6376_pos	5,6,7-Trifluorotryptophan	C11 H9 F3 N2 O2	258.06082	6.751	Full match	No results	No results	78998.2119106	86285.9414394	93266.971693	74726.5139637	75163.4659174	97233.47244	88439.513719	83161.847927	85871.738247	105133.854028	98660.4736638	100110.435875	0.900773988927177	-0.150762926647	0.108791199662257	0.777777777777778	0.420140065752536
Com_6384_pos	N-tert-Butoxycarbonyl-DL-alanine	C8 H15 N O4	189.09973	7.64	Full match	No results	No results	75126.2911103	69474.140787	75223.302003	78419.426894	70797.322623	65812.8565876	71297.1300058	86845.6450688	75415.0330452	84674.4041986	105684.706912	85367.936963	0.853850914113506	-0.227943903549	0.0421795954012258	0.888888888888889	0.60161489144409
Com_6385_pos	lincomycin	C18 H34 N2 O6 S	406.21229	8.643	Full match	No results	No results	63171.0343317	51245.1015028	73446.4577358	84250.9245283	65922.0890668	89099.2969658	106639.977357	78374.8963886	107685.189949	84503.9457131	99294.9211496	97869.8655381	0.74365966089191	-0.427285578234	0.0132714401915425	0.916666666666667	1.21932018141704
Com_6386_pos	Ethyl 4-benzyl-2-oxo-1,3-oxazolidine-3-carboxylate	C13 H15 N O4	249.09928	9.381	Full match	No results	No results	79124.0876774	79847.452358	77317.4212481	71956.6250017	84854.6612634	91337.6343456	101883.623092	96444.3528922	91919.4038171	95408.2923852	105651.510968	100737.195831	0.818245893533033	-0.28939363794	0.000754313371714116	1	0.800388430574459
Com_638_pos	2-Arachidonoyl glycerol	C23 H38 O4	356.29122	15.145	No match	Invalid mass	No results	779310.675154	802225.687217	732892.601825	821191.291702	935270.900721	801881.087207	707284.441811	687528.563761	583356.159576	616182.758768	599576.61791	673957.052318	1.25980257823639	0.333197668872	0.000555208968901596	1	0.915702331489284
Com_6398_pos	BETP	C20 H17 F3 N2 O2 S	406.09748	5.51	Full match	No results	No results	91202.2485546	88156.2144421	83225.1561959	80735.8803867	76791.0965642	78687.7229624	61504.2756584	82113.3069056	97567.2776323	78925.5180618	54850.1514299	79157.4952293	1.09838916699406	0.1353893019	0.266996584367828	0.638888888888889	0.442006094560116
Com_6406_pos	2-(2-Phenyl-2-butanyl)furan	C14 H16 O	200.1197	11.474	Full match	No results	No results	94880.9710344	93655.6920031	88834.0673273	105757.574751	89524.0042374	86722.2521273	78945.8890156	80170.1742352	95512.3113253	89591.2112829	74597.9782036	84715.9963505	1.11089827065665	0.151726709491	0.0481875318025704	0.777777777777778	0.420831910398148
Com_641_pos	dimethyl itaconate	C7 H10 O4	158.05765	1.115	Full match	Invalid mass	No results	2577490.41623	2724503.81298	2544406.23394	2714133.49498	2656103.59407	2323368.66072	3273137.20892	2500248.40389	2381614.57747	2372307.19774	2459267.61914	2212867.03995	1.02240635970415	0.0319687154636	0.648382389216511	0.722222222222222	0.120558309579416
Com_6421_pos	Olaparib	C24 H23 F N4 O3	434.17505	8.569	Full match	No results	No results	78966.5747376	89846.0578653	89466.0358349	96906.2209782	81976.124951	87056.9283865	98162.8083393	82700.4933957	103161.192695	89609.6880328	87525.2614807	80620.5148631	0.967584596352024	-0.0475402926462	0.540343152763959	0.611111111111111	0.125339672497318
Com_6429_pos	TCMDC-123832	C20 H22 N8 O5	454.17273	7.5	Full match	No results	No results	108786.298648	97263.1492376	83976.764485	86593.8615817	64079.3456232	85136.2864998	86498.5108024	104880.589116	83324.8748153	93165.5236008	104529.792058	93526.8140834	0.929159658684189	-0.106001576857	0.34595229205887	0.611111111111111	0.355660634298243
Com_6433_pos	Butylparaben	C11 H14 O3	194.09389	11.654	Full match	No results	No results	68707.2134892	101532.920292	98148.8899203	81751.5985611	96456.8545281	100452.721955	77851.9082228	87663.2328539	91546.3455796	97128.0012079	85715.7228658	97390.3268557	1.01815511292692	0.0259573684897	0.87910069528477	0.638888888888889	0.12054393488619
Com_6435_pos	Xanthurenic acid	C10 H7 N O4	205.03704	6.412	Full match	No results	No results	108906.088628	94062.9222924	80507.5333204	100094.46806	76770.7257453	81224.8221007	71727.9329831	103454.371754	69844.5099191	67309.2136796	74839.9790016	73870.8347368	1.1746454171779	0.232225325232	0.0848724903226142	0.861111111111111	0.65342883039493
Com_6439_pos	Phenol, 2-(3,7-dimethylocta-2,6-dienyl)-	C16 H22 O	230.1665	11.575	Full match	No results	No results	70579.8833888	87111.6564137	55289.0925406	75161.7891236	100736.106584	83809.2936727	78101.2839787	88146.0852671	91319.2624644	92526.7046445	68074.3922662	82700.7737809	0.943736368840792	-0.0835441934408	0.492046059248822	0.611111111111111	0.287754979130667
Com_6449_pos	Brivaracetam	C11 H20 N2 O2	212.15194	9.676	Full match	No results	No results	97531.3156775	108047.081428	88986.8020431	95852.4888136	91616.2364178	100103.158157	93650.4676949	96485.0932603	94616.1360305	81941.8141039	85320.4101052	96164.1147294	1.061948937001	0.0867143969269	0.161540806384632	0.722222222222222	0.237630648278414
Com_644_pos	3-(1-Carboxyethoxy)-3-{[(1S,2R,7S,10R,11S,14R,15R,16R,19S)-10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.0~1,14~.0~2,11~.0~5,10~.0~15,19~]henicos-4-en-7-yl]oxy}propanoic acid	C27 H38 O9	506.25381	9.284	Full match	No results	No results	584724.793576	477327.931224	322876.417699	466277.581251	355687.949519	397838.878967	463551.251098	265500.955422	452572.726786	385429.983027	393610.399688	377384.071295	1.11406267393955	0.155830396806	0.408836278084089	0.666666666666667	0.424077279513795
Com_6457_pos	2-(Trifluoroacetyl)-1,2,3,4-tetrahydroisoquinoline	C11 H10 F3 N O	229.07089	8.787	Full match	No results	No results	46519.3372015	62543.9765561	55451.7728255	63970.063442	67583.0222254	73916.4249782	80359.4573182	61756.0468611	54190.0457853	61765.6858816	70451.2934482	73070.7474386	0.921291811054608	-0.118269905258	0.36229479544981	0.583333333333333	0.387976600274351
Com_6459_pos	ilomastat	C20 H28 N4 O4	388.21093	14.272	Full match	No results	No results	32938.4154419	37850.8251	51016.3638877	69359.3569769	73744.0491562	68638.4493707	88893.5553161	67357.5719844	84933.1197727	85977.3199434	89411.3654337	101190.518244	0.644208198717245	-0.63440107314	0.0170587978736173	0.916666666666667	1.92625379162659
Com_6465_pos	Indoprofen	C17 H15 N O3	281.10408	8.696	Full match	No results	No results	102597.304384	98297.1055484	89389.0991007	64699.371978	83533.4100368	83916.5588072	68236.9720968	91100.3511477	73681.8904286	61299.1782896	78158.9878472	70932.7382246	1.17821589676592	0.236603923425	0.0923004905843463	0.777777777777778	0.648796938080636
Com_6466_pos	Allyl (2,4-dimethoxybenzyl)hydroxycarbamate	C13 H17 N O5	267.10998	1.106	Full match	No results	No results	45915.0969624	38516.5874987	31687.4918743	38802.4182966	42585.4987568	32016.2357516	31867.5935583	42836.4955224	38856.856605	34468.7926744	51357.3723867	29523.3897304	1.00267715400527	0.00385715600743	0.916110908264657	0.5	0.108204321204403
Com_6476_pos	N-Acetyllactosamine	C14 H25 N O11	383.14141	1.096	Full match	No results	No results	85000.6255172	94458.7350745	84682.6273066	81737.0210202	73646.3831245	50411.3695449	57403.3702814	35067.258756	65309.2652827	60055.3955424	62214.4529078	75858.8491008	1.32038611126898	0.400959868492	0.0703443756038694	0.833333333333333	1.13544474478371
Com_6477_pos	3-Dimethylallyl-4-hydroxymandelic acid	C13 H16 O4	236.10402	0.539	Full match	No results	No results	49755.330446	59278.5826874	60697.288754	58368.4971771	75611.9114901	68823.301543	75839.2516835	84055.0843824	79323.2944185	70782.2300141	81431.9902212	55334.4069587	0.833847466533082	-0.262144595393	0.0613689166132476	0.833333333333333	0.721696468580774
Com_6485_pos	1,5-Pentanedisulfonyl difluoride	C5 H10 F2 O4 S2	235.99856	8.168	Full match	No results	No results	96612.7472957	93496.2868934	85090.7840342	77105.4264006	89242.9640765	84517.3295986	76766.118282	35354.491157	81270.1938586	74010.681459	91846.6875225	86560.1543608	1.18002627331797	0.23881898159	0.21509662768514	0.777777777777778	0.815134829697528
Com_6495_pos	3-O-feruloyl-D-quinic acid	C17 H20 O9	368.10967	8.2	Full match	No results	No results	50125.9151592	54893.1091956	51705.9662638	52178.9920295	55424.2019502	53987.9092269	57481.5377306	55587.11909	68208.3754842	60316.7739356	63608.3741147	57969.7271507	0.876488757104971	-0.190192509519	0.00634264783064877	1	0.514318148108441
Com_64_pos	methylpropiolate	C4 H4 O2	84.02099	1.077	Full match	No results	No results	67791384.8322	59647804.0721	66153147.7287	57219950.4712	51965487.1248	57717529.8486	65542800.9594	59530815.1114	59290402.1547	62988948.4999	67507715.0928	55145797.2569	0.974294571756487	-0.0375700669727	0.594594485076261	0.555555555555556	0.147078603164302
Com_650_pos	2-(4-Ethoxyphenyl)-5-phenyl-2,3-dihydro-1,3,4-thiadiazole	C16 H16 N2 O S	284.09968	1.053	Full match	No results	No results	2793157.13335	1985466.54714	2251423.15423	2498765.19614	2428144.2754	2056973.25447	2763644.82696	1906882.57857	2568579.74845	2608288.95573	2614731.92789	2366155.0313	0.945081065394686	-0.0814900114511	0.472556787136296	0.638888888888889	0.232487221995165
Com_6513_pos	Benzo[h]quinolin-10-yl (~2~H_3_)acetate	C15 H8 D3 N O2	240.09664	9.453	Full match	No results	No results	59052.919875	54680.2708113	68314.3777317	66779.2852648	70659.2332537	70744.0330558	79084.0306238	87616.5773927	62865.5161212	73724.47394	80894.8534367	80520.858731	0.839734928037084	-0.251994098374	0.0209976180878324	0.888888888888889	0.692430798192767
Com_6514_pos	2,4-Dihydroxy-3-[(2E)-6-{2-[4-hydroxy-2,5-bis(4-hydroxyphenyl)-3,6-dioxo-1,4-cyclohexadien-1-yl]-5-(2-methyl-1-propen-1-yl)-3-furyl}-3-methyl-2-hexen-1-yl]-6-methylbenzoic acid	C41 H38 O10	690.24464	6.203	Full match	No results	No results	50545.4025329	54877.9665736	51091.4252309	48208.3844653	54280.2261593	52676.0166708	46729.3232502	46906.8365574	48790.9938951	54299.0361034	49230.5599344	45858.0286349	1.06807278016552	0.0950099578929	0.0646792419509574	0.805555555555556	0.263018059077001
Com_6519_pos	(3beta,25S)-Spirost-5-en-3-yl 6-O-beta-D-glucopyranosyl-beta-D-glucopyranoside	C39 H62 O13	738.41654	12.079	Full match	No results	No results	57869.2511992	77922.1617896	59536.0125181	84616.4310716	80677.1008885	99263.2803263	78631.8115655	80920.1527065	80332.8635507	85040.5882378	81361.35845	78450.9933269	0.948727886100188	-0.0759337417484	0.451919017264208	0.611111111111111	0.35866497681086
Com_651_pos	beta-D-Galactopyranosyl-(1->4)-3,6-anhydro-alpha-L-galactopyranosyl-(1->3)-beta-D-galactopyranose	C18 H30 O15	486.15728	1.094	Full match	Invalid mass	No results	1367618.11386	2771700.88551	3224053.63531	2970276.86093	2641335.59266	1378513.36975	2406761.34398	3025394.24236	2984510.86817	1496491.41926	2715214.28321	2656605.75884	0.939059155797934	-0.0907120519304	0.630849613849848	0.444444444444444	0.378247092093869
Com_6526_pos	10-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-1-[(2-nitrophenyl)sulfonyl]-12-phenylazacyclododecane-2,9-dione	C29 H40 N2 O7 S Si	588.23004	8.531	Full match	No results	No results	100507.344622	98861.3617075	67664.6303985	105369.895947	94387.0805507	75444.2865032	74040.0177428	77302.8954185	67975.1169003	60227.4950792	62757.1193689	72697.6004851	1.30658862559393	0.385804985636	0.015166990262931	0.861111111111111	1.02275746955611
Com_6529_pos	4-(4-Pyridinylcarbamoyl)phenyl acetate	C14 H12 N2 O3	256.08385	8.868	Full match	No results	No results	48895.2635533	53208.8590501	56797.9093731	69028.9504067	66716.3298764	60444.2898123	72486.7696282	67831.9765957	82148.5816984	74989.6946118	97053.3424046	74632.3036093	0.756894705763838	-0.401835479007	0.00382322335007454	0.972222222222222	1.10844375147918
Com_6533_pos	carfentrazone-ethyl	C15 H14 Cl2 F3 N3 O3	411.03672	6.425	Full match	No results	No results	48720.2582344	40851.1133615	43185.9075128	35366.8240343	40767.508106	38817.827285	36170.9281204	40781.5589375	41451.3372483	34190.0873401	38085.6466446	46418.5422879	1.0447550525681	0.0631647357336	0.496912488425691	0.611111111111111	0.197436052848143
Com_654_pos	13-[(2R,3R,4R,5R)-3,4-Dihydroxy-5-(hydroxymethyl)-2-pyrrolidinyl]-1-hydroxy-4-tridecanone	C18 H35 N O5	345.25009	11.583	Full match	Invalid mass	No results	2935697.52966	2921986.82393	2875700.82437	2796674.94109	2872387.68839	3062902.83059	2825684.08448	2792912.97966	2654451.592	2730836.08939	2566929.54097	2494730.71987	1.08713091470628	0.120525683351	0.00663013690241106	0.972222222222222	0.332837054253557
Com_6550_pos	3-(5-tert-Butyl-3-hydroxy-1,2-oxazol-4-yl)-L-alanine	C10 H16 N2 O4	228.11036	5.05	Full match	No results	No results	95930.3099551	81667.0087409	79588.655934	81119.5769566	75776.3559123	75984.2138996	83205.6565121	86811.464914	89253.9722619	84029.8195571	90421.6906411	68276.6608365	0.976228763341333	-0.0347088353515	0.683188369699117	0.694444444444445	0.142314712943576
Com_6558_pos	(2S)-3-{[(2R,3R,4R,5R,6R)-3-Acetamido-5-hydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-2-yl]oxy}-2-aminopropanoic acid	C17 H30 N2 O13	470.17529	10.783	Full match	No results	No results	105721.612873	86620.4148689	90000.6387471	82195.2911496	77574.1715214	80926.0261951	78678.3403265	59794.1654549	74658.0724262	81606.0843093	73961.5471888	75972.1591897	1.17623793250351	0.234179921843	0.0285255462133788	0.916666666666667	0.645886648217304
Com_6569_pos	Diethylpyrocarbonate	C6 H10 O5	162.05296	0.531	Full match	No results	No results	29765.091159	60165.2579807	46140.804419	57848.5279662	47261.535025	55552.9775497	98462.7370382	52638.9742606	56266.1956404	52620.5096792	59633.0639686	98325.0489348	0.70998123716714	-0.494147196191	0.0717281852649129	0.75	1.31627696654692
Com_6571_pos	Lexibulin	C24 H30 N6 O2	434.24233	14.265	Full match	No results	No results	70979.1344203	79585.1074738	100115.252338	53579.8010324	87817.2428839	68827.5192409	76126.9312867	37866.6787133	61462.2311145	67410.0623855	43973.5385043	39285.6459771	1.41327384606359	0.499041039684	0.0387825675988292	0.861111111111111	1.44010500837684
Com_6574_pos	Indican	C14 H17 N O6	295.10448	8.025	Full match	No results	No results	82583.1867159	89132.2814369	87541.2590622	103891.962096	82143.6569123	92700.4737486	81525.4044	96103.423839	92025.3277856	84421.92699	83542.6844801	84907.9068138	1.02959876772582	0.0420822319843	0.545068104805027	0.583333333333333	0.120437133437838
Com_6576_pos	2,6-DIMETHYLNAPHTHALENE	C12 H12	156.09359	11.565	Full match	No results	No results	93443.5071428	89887.6382904	102507.50713	97686.7588077	84738.3770912	92324.4707605	93985.3219861	90325.5744324	83979.0253891	53804.879178	84419.6484742	82146.756691	1.14719206715502	0.198106952936	0.132000760810313	0.833333333333333	0.596871210528113
Com_6582_pos	Gusperimus	C17 H37 N7 O3	387.29696	13.772	Full match	No results	No results	62310.5236503	65486.817347	46023.1948108	60795.6715546	62201.8464086	60773.2107045	74865.4007321	75145.3629627	62185.3427732	75360.6932513	73769.8972416	68548.6367146	0.831848762799065	-0.265606836945	0.0139146121484993	0.916666666666667	0.743326546798411
Com_6594_pos	N-Acetylglucosamine 1-phosphate	C8 H16 N O9 P	301.05505	0.963	Full match	No results	No results	56881.9441251	81642.4490043	66605.9641971	79432.7312367	86127.1055647	97366.2025067	74590.8225974	78801.2370158	75566.2183012	60297.2746849	76393.9587155	85199.6611221	1.03816625436993	0.0540374987522	0.768410543119324	0.638888888888889	0.255107935560708
Com_660_pos	Acetophenone	C8 H8 O	120.05732	1.126	Full match	Full match	No results	2987681.22907	1460906.19099	1889735.22477	1562541.31407	1362968.99514	1675117.1355	2935459.33809	3178965.80248	1585608.12505	1366188.98525	1277484.11766	1776402.30371	0.902545545205767	-0.147928358251	0.715165970445784	0.527777777777778	0.418208945137473
Com_6611_pos	(1S,4S,7S,9beta,23E)-1-Hydroxy-25-methoxy-9,10,14-trimethyl-4,9-cyclo-9,10-secocholesta-5,23-dien-7-yl beta-D-threo-hexopyranoside	C37 H62 O8	634.44599	13.94	Full match	No results	No results	101175.289626	55132.4483326	75728.9377388	58316.629831	78018.5044106	97058.6297776	49056.2458462	41723.3478392	50007.6611885	54961.9671159	39959.1873394	45816.5448558	1.65324754625748	0.725302760335	0.00360585119564531	1	1.90937058633611
Com_6612_pos	coniferyl aldehyde	C10 H10 O3	178.06273	14.87	Full match	No results	No results	75965.073855	77051.6671325	67897.3810075	62614.1690204	73219.1926309	73513.117827	66180.2143998	72094.7803889	72228.2914203	74304.1266944	89827.4299014	73007.6811025	0.961170082139919	-0.0571363517672	0.48923488551833	0.527777777777778	0.151326723926746
Com_6620_pos	3-[2-(Methylsulfanyl)-1,2-diphenylethyl]-1H-indole	C23 H21 N S	343.1407	9.459	Full match	No results	No results	87946.7967447	102417.076039	86689.5858793	98734.7623548	75854.6710978	96593.3123077	91899.7425356	100123.884547	86929.5472102	89941.2051619	88813.4861618	97197.0015657	0.987982331471044	-0.017442853206	0.762277256518984	0.444444444444444	0.0635650266267814
Com_6622_pos	thallin	C10 H13 N O	163.09945	10.575	Full match	No results	No results	50915.3426088	47587.2499789	44300.1993888	44401.8122302	46226.4077489	45670.5230781	52128.2181054	42024.7135311	42463.5890306	40361.5488143	50567.7293298	40406.6938008	1.04160828030752	0.0588128224249	0.408404076964015	0.694444444444444	0.182384832887112
Com_6623_pos	(4-Chlorophenyl)(4-{3-[4-(2-fluorophenyl)-1-piperazinyl]-2-hydroxypropoxy}phenyl)methanone	C26 H26 Cl F N2 O3	468.15956	7.994	Full match	No results	No results	63179.6905582	66813.0553881	66650.0065057	59746.6053259	65062.489239	74948.0915058	82819.670535	79876.0908041	72349.8515543	71530.1258739	72497.3040732	73443.6828809	0.875989584452953	-0.191014378654	0.00770476426432912	0.888888888888889	0.526946209173629
Com_6624_pos	Raltitrexed	C21 H22 N4 O6 S	458.12703	15.624	Full match	No results	No results	35802.1257047	60496.0831777	70549.5273678	56598.1876945	78834.3910887	54721.2162079	59191.4248324	61313.8418301	61547.7208051	62148.0715253	73849.4161302	69812.6773373	0.920431675390327	-0.119617462105	0.388250722570156	0.666666666666667	0.459509306275938
Com_6628_pos	Dioxabenzofos	C8 H9 O3 P S	216.00123	0.941	Full match	No results	No results	76230.2790463	70988.3311002	80685.4410093	74933.9314299	65770.7012601	75918.2011192	86459.5029835	85167.0113008	101707.039253	93141.8683307	63337.1154762	70424.4389169	0.888632600267794	-0.170341026033	0.212650509375742	0.694444444444444	0.430143635691516
Com_663_pos	Acetanilide	C8 H9 N O	135.06821	1.314	Full match	No results	No results	146367.504465	176327.397713	173396.824415	167035.169423	157605.974006	161440.239833	187114.039169	172988.611115	157262.840939	172450.330967	167938.51875	145212.082728	0.979268185532118	-0.0302240798468	0.673635981498968	0.527777777777778	0.0780327897120141
Com_6640_pos	6-Nitro-2-propyl-1H-benzo[de]isoquinoline-1,3(2H)-dione	C15 H12 N2 O4	284.07865	10.856	Full match	No results	No results	48413.617271	47025.5261214	51274.7341346	49117.6115814	63410.9789352	53370.638342	57113.1195233	55678.5281153	59525.9886878	54553.2079616	58188.849684	64339.6335942	0.894715821473268	-0.16049856676	0.052826119014793	0.861111111111111	0.458013210054295
Com_6643_pos	Elaeokanine C	C12 H21 N O2	211.1567	11.037	Full match	No results	No results	74158.6808392	69719.2914637	91748.6366284	77204.2101882	66689.5028105	56311.6204717	70979.5888793	69734.0629926	81330.9936935	62005.0014579	69067.3044484	73046.6710978	1.02268687264743	0.032364486794	0.850519754414427	0.527777777777778	0.130876594755476
Com_6646_pos	Ethyl 7-{3-[(3-acetylphenoxy)methyl]-1,5-dimethyl-1H-pyrazol-4-yl}-3-[3-(1-naphthyloxy)propyl]-1H-indole-2-carboxylate	C38 H37 N3 O5	615.27629	7.198	Full match	No results	No results	81439.8302325	86067.2480312	95643.984394	88357.5939908	77801.0155922	92378.289846	95400.7118678	85981.57656	71359.8346544	84076.9622501	99206.2819444	72357.9307125	1.02617053736841	0.0372705096688	0.640454715930572	0.583333333333333	0.126131804112822
Com_665_pos	kresoxim-methyl	C18 H19 N O4	313.13023	8.343	Full match	Invalid mass	No results	2716016.18941	1498801.77185	2176340.3948	2593471.69864	2353328.67538	2335567.75447	1013583.83078	3155798.84542	821876.167706	1787074.43491	2093578.35223	2722743.87111	1.17929562305732	0.237925415059	0.311984839616081	0.611111111111111	1.02826335218891
Com_6660_pos	4-{4-[(E)-2-Carboxylatovinyl]-2,6-dimethoxyphenoxy}-3-hydroxy-4-oxobutanoate	C15 H14 O9	338.06639	12.235	Full match	No results	No results	40895.2015965	42877.7568915	60497.0568925	61050.6449811	46314.2443969	42912.4672487	56936.0401546	67555.824124	71240.948739	67157.6262054	59906.5627749	68418.0565963	0.752903973240786	-0.409462222239	0.008331073352806	0.888888888888889	1.16522863120905
Com_6662_pos	3-Phenyl-4-(phenylsulfanyl)butanal	C16 H16 O S	256.09145	7.758	Full match	No results	No results	60741.4628772	58561.9456208	58675.4678093	58566.9945208	55886.4898966	64214.0262121	69902.9256553	69894.1344144	76799.2496724	87922.3594623	77131.4964945	71338.498185	0.787318569694291	-0.344980588859	0.000490473321710694	1	0.936155879518926
Com_6663_pos	CGH2466	C14 H9 Cl2 N3 S	320.98986	1.245	Full match	No results	No results	52087.0551799	62650.7317479	51566.4954766	74256.1618873	50097.8575379	64625.4146705	76154.9060282	53595.7605831	54745.8601629	80733.1084411	61452.0100828	60227.145738	0.918262197012088	-0.123021940901	0.399687100001572	0.666666666666667	0.342604589808507
Com_6674_pos	cridanimod	C15 H11 N O3	253.07319	5.979	Full match	No results	No results	79961.7940892	81612.9377084	73599.2669592	83332.2784789	95426.3881464	85829.6816619	84903.57521	77316.5334011	66817.8558778	75060.3343502	74331.5621956	68497.6477519	1.11821791502798	0.161201363758	0.0482286325529503	0.805555555555556	0.447023790346048
Com_667_pos	iodoanisole	C7 H7 I O	233.95325	0.876	Full match	No results	No results	2569463.80816	2396153.69494	2422183.79545	2541902.10267	2420616.83695	2490608.5223	3102434.33792	2360423.82819	2239028.52382	2397905.38345	2434107.6299	2213179.83264	1.00636391933206	0.00915210402517	0.815195255618386	0.722222222222222	0.0507281684678622
Com_6680_pos	6-Decylubiquinol	C19 H32 O4	324.22876	11.58	Full match	No results	No results	60984.0790803	75747.0719233	72715.9291079	59887.4106921	66155.2168606	77390.4342517	78514.963934	84842.0465008	67449.2924303	97983.0336433	88008.0451637	73759.6057308	0.84165581679259	-0.248697710671	0.0376393724188136	0.861111111111111	0.672802936748459
Com_668_pos	Nicotinamide	C6 H6 N2 O	122.04782	1.219	Full match	Full match	Full match	236667.453623	252690.484371	241629.525869	288005.481871	231185.298946	281849.247109	244356.204186	261220.881954	214393.697976	224402.771089	225628.87374	225786.273482	1.09760702972098	0.134361626521	0.086035056613754	0.805555555555556	0.371363599692446
Com_6692_pos	Purapurine	C45 H73 N O16	883.48913	10.368	Full match	No results	No results	45766.7305262	85523.5945007	71135.8059988	99801.7422145	64659.2599783	63423.4924208	93898.1814397	79768.5030428	75015.62429	88639.4971277	82345.6939064	82481.3663502	0.856938359599784	-0.222736661259	0.165815869825766	0.722222222222222	0.725960666570085
Com_6696_pos	fosfestrol	C18 H22 O8 P2	428.08037	14.032	Full match	No results	No results	46082.3650758	64256.2844798	49847.6655253	59908.6831651	74623.3688822	46099.4046411	42717.7715591	60990.9432631	52913.616207	51189.484224	55331.0571053	45962.005663	1.10259590191778	0.140904144403	0.385430396128781	0.638888888888889	0.350440056103545
Com_669_pos	Glutaric acid	C5 H8 O4	132.04177	1.005	Full match	No results	No results	3002476.08527	2929815.50899	2332078.76273	2661213.84424	2808859.69456	2296317.71808	2786571.35837	2433950.67181	2593393.40363	2435252.03388	2591509.98774	2437144.28855	1.04928319511168	0.0694041050303	0.424218348016709	0.638888888888889	0.191894371672971
Com_6702_pos	Nitrendipine	C18 H20 N2 O6	360.131	7.165	Full match	No results	No results	83448.9453421	43128.6187316	38702.4197853	37083.6098705	63294.7261119	71706.8088537	79677.2599361	78356.9253462	72721.0506596	78165.5220918	80572.1192253	95394.4481879	0.695759841493413	-0.523338684326	0.0328645781119399	0.861111111111111	1.61865116180877
Com_6708_pos	Ethyl .alpha.-cyano-4-methoxycinnamate	C13 H13 N O3	231.08871	9.207	Full match	No results	No results	58663.6514256	65074.5516407	54489.0815221	64428.0738923	60139.7868113	72421.3628194	60909.0305966	60495.8108021	61815.304999	73436.1748113	62752.5179236	95176.1362862	0.905041258990075	-0.14394453166	0.315203889789013	0.333333333333333	0.369122572492745
Com_670_pos	6-Chloro-2,4-pyrimidinediamine	C4 H5 Cl N4	144.02078	8.718	Full match	No results	No results	377653.835599	390047.317686	365137.768146	416898.44052	375664.486478	369220.158056	428592.404817	432364.496681	453658.547911	411187.831369	426282.063334	412174.810714	0.894847584854628	-0.16028611899	0.00133081885791371	0.944444444444444	0.441305642923262
Com_6719_pos	N-(4,5,7-Tricarboxyheptanoyl)-gamma-glutamyl-N-[2-(4-{[5-(formamidomethyl)-3-furyl]methoxy}phenyl)ethyl]glutamine	C35 H44 N4 O16	776.27733	13.122	Full match	No results	No results	59200.9312621	30722.458133	8275.83728212	11619.3243298	94110.3508517	19376.9293893	6109.35247604	21433.7320389	13582.6602269	4914.65636527	4396.88437155	7805.50689478	3.83405091253579	1.93886949475	0.0331745605769544	0.861111111111111	4.59669510631883
Com_671_pos	Paracetamol	C8 H9 N O2	151.06306	6.789	Full match	Full match	No results	2712408.12957	2850032.77298	2878290.92729	2726082.87371	2700379.91839	2880494.15496	2865714.20524	2678359.40017	2531528.56737	2682090.64028	2613514.76833	2701777.861	1.04197747437328	0.0593240895538	0.079290699263983	0.861111111111111	0.164371562864341
Com_6724_pos	Benzyl 4-O-beta-D-glucopyranosyl-beta-D-glucopyranoside	C19 H28 O11	432.16154	11.89	Full match	No results	No results	70640.7394123	66763.9631323	82248.0228033	75185.118024	89532.5296535	84259.4304348	97912.3881684	99494.9020457	91388.1420488	85917.5233564	92569.3621477	85774.1754413	0.847345269814413	-0.238978147112	0.0125202529802209	0.944444444444444	0.671410724686941
Com_672_pos	1-Hexadecanoyl-sn-glycero-3-phosphocholine	C24 H50 N O7 P	495.33126	14.7	Full match	Invalid mass	No results	689613.793965	678063.10486	595523.761995	585813.029925	554467.97684	479245.106898	484897.85143	460996.428187	413279.97681	459397.222275	359104.185698	424443.601835	1.37684956295906	0.461370936648	0.00127962797250735	0.972222222222222	1.25993899373065
Com_6741_pos	1-hexadecanoyl-sn-glycero-3-phosphoethanolamine	C21 H44 N O7 P	453.28414	14.581	Full match	No results	No results	29873.7304169	24761.87088	24731.1355183	34831.9649009	26765.8185204	18587.9589229	25890.7107972	30029.4537182	23654.2322901	24979.3422019	24587.5312396	22832.520344	1.04986839203607	0.070208487837	0.727067530820429	0.611111111111111	0.179727506110716
Com_6747_pos	2-(4-Chlorophenyl)-6-({4-[2-(diphenylmethoxy)ethyl]-1-piperazinyl}carbonyl)-1,4-dihydro-3(2H)-pyridazinone	C30 H31 Cl N4 O3	530.21012	5.983	Full match	No results	No results	69970.0258599	68235.287525	63656.8536448	79888.5382181	64796.7517263	85464.1287852	52555.0559933	22460.784364	56817.469171	74805.4984789	56558.7654781	76938.2263513	1.27011501278853	0.344959143349	0.163043300747304	0.777777777777778	1.21541467598655
Com_674_pos	N~6~-[(Allyloxy)carbonyl]lysine	C10 H18 N2 O4	230.12604	1.084	Full match	No results	No results	2064130.90291	2191594.03068	2190119.99121	2278887.7984	2010770.53885	2396412.98211	725674.031766	2409491.35634	2427075.62021	2245289.79852	2339217.32831	2204909.51569	1.06317035456947	0.0883727821948	0.528827645816427	0.694444444444445	0.529783722129051
Com_6753_pos	Valclavam	C14 H23 N3 O6	329.15741	6.948	Full match	No results	No results	93043.8848937	80337.5721049	79455.6149295	86800.4593446	77371.1492514	80758.4798114	93870.6302323	82274.9935061	87854.8979396	83540.5993888	87902.6485373	94245.4440984	0.939734371512181	-0.0896750775208	0.116180183954003	0.833333333333333	0.252256998124141
Com_6754_pos	N-[(5-Methyl-3,4-hexadien-1-yl)oxy]octanamide	C15 H27 N O2	253.20329	12.415	Full match	Invalid mass	No results	79007.7821104	69331.3440653	40448.6405076	49468.7191758	54225.8464228	59965.0990958	60398.3637666	75516.6415544	76222.7207062	67862.6346682	70426.1547235	74013.7165483	0.830381770701078	-0.268153322203	0.092619335865894	0.777777777777778	0.828667228082673
Com_6755_pos	Dimethyl 3-(1-hydroxy-2-naphthoyl)-7,12-dihydroindolo[2,3-a]quinolizine-1,12b(6H)-dicarboxylate	C30 H24 N2 O6	508.16593	8.149	Full match	No results	No results	58657.2181446	80311.985343	80183.8903944	83498.4656713	80218.3692591	68587.536218	74800.9259988	92443.4337198	88892.6015609	87438.8051979	86549.4219751	85632.0503673	0.875329381829839	-0.192102097241	0.0613752703306127	0.888888888888889	0.549369825748578
Com_6758_pos	Tebufenpyrad	C18 H24 Cl N3 O	333.16116	15.2	Full match	No results	No results	65673.906688	52028.152197	58564.7046947	52551.3671659	44921.6693961	47174.539644	49935.0811363	55633.5839047	65297.6112679	50168.3772353	56640.8809053	55024.5990206	0.964575326251081	-0.0520341883232	0.577865506310148	0.583333333333333	0.223044278786949
Com_6766_pos	3,8,13-Trimethoxy-10,15-dihydro-5H-tribenzo[a,d,g][9]annulene-2,7,12-triyl tris[3-(3-pyridinyl)benzoate]	C60 H45 N3 O9	951.31446	7.07	Full match	No results	No results	58875.0000385	69028.4708878	64593.3621732	58814.3563709	68634.7879745	83152.043019	97193.905601	43680.7571226	71586.1138317	72001.5162371	84017.8306428	79460.002206	0.899892636068021	-0.152175207503	0.515934501874121	0.75	0.357260055382934
Com_6774_pos	Halometasone	C22 H27 Cl F2 O5	444.14961	7.608	Full match	No results	No results	30389.4301162	43585.1047119	44252.6628772	38883.874439	34725.4246325	60286.9143626	60121.8857155	47140.4530607	29182.0224378	54197.2886898	43577.5964889	61226.9474517	0.853364898219618	-0.228765326047	0.326790160223769	0.666666666666667	0.639481007607576
Com_6789_pos	3,3'-Iminodi(1-propanol)	C6 H15 N O2	133.11003	1.06	Full match	No results	No results	65524.7736098	66054.2390822	63322.0838336	63472.745542	62648.2532342	77268.1236945	64654.8223225	66598.9964773	66273.645591	63642.5043272	66691.2289634	70445.4532774	0.999958745447859	-5.95189655105e-05	0.951823062857528	0.722222222222222	0.0549897962823828
Com_6790_pos	D-4-PHOSPHOERYTHRONIC ACID	C4 H9 O8 P	216.00316	0.936	Full match	No results	No results	38030.716064	76228.4184226	84526.6863166	85947.9081161	63617.7102153	76176.7671665	78946.2511695	98004.5204443	74383.340796	91028.6712837	69085.5731931	81736.6714092	0.860788916825104	-0.216268592439	0.234433807760357	0.666666666666667	0.729007504871565
Com_6793_pos	1,2-Diamino-4-nitrobenzene	C6 H7 N3 O2	153.05456	7.523	Full match	No results	No results	60555.2012105	64451.8347723	64117.8039489	59583.8330477	46312.2743215	55927.6163376	58838.6973901	61781.1574377	54351.8954699	44145.521526	61219.8527828	51165.3132814	1.05866058142588	0.082240119091	0.446410878782934	0.666666666666667	0.239592493636849
Com_67_pos	2-(Hexopyranosyloxy)-2-methylbutanenitrile	C11 H19 N O6	261.1204	1.126	Full match	No results	No results	54829388.6151	59761411.8976	59109521.3337	56833332.8978	56391930.352	58126672.3342	59977550.1307	57509676.8708	55883802.832	53855599.2765	56346036.1542	60459653.5158	1.00296465940763	0.00427077185676	0.883917477510689	0.527777777777778	0.0185606981096899
Com_6803_pos	Olealdehyde	C18 H34 O	266.25998	0.529	Full match	No results	No results	48231.9698109	61233.8487913	52078.9278507	45510.3125443	28683.2184052	67035.2396244	45707.4146204	49066.9504178	50066.2036093	56493.2166795	61844.7087184	64231.6980569	0.924752876758943	-0.112860211537	0.460320537224012	0.611111111111111	0.413673899703695
Com_6804_pos	(2S,3R,4S,5R,6S)-4,5-Dihydroxy-6-{[(2S,3S,4R,5R,6S)-5-hydroxy-4-(isobutyryloxy)-2-methyl-6-{[(1R,3S,5S,6S,7S,19S,21R,23S,24S,25R,26R)-24,25,26-trihydroxy-5,23-dimethyl-9-oxo-19-pentyl-2,4,8,20,22-pentaoxatricyclo[19.2.2.1~3,7~]hexacos-6-yl]oxy}tetrahydro-2H-pyran-3-yl]oxy}-2-methyltetrahydro-2H-pyran-3-yl 2-methylpropanoate	C48 H82 O20	978.53855	10.039	Full match	No results	No results	75027.5330425	99292.0528887	48743.1615032	61007.9004989	67672.2108477	80541.2929441	71330.6577335	79122.5617858	68826.2879512	78017.3343848	86733.2829075	59409.624701	0.974843036168523	-0.0367581520982	0.715193154574151	0.555555555555556	0.170851311639171
Com_6810_pos	Furmecyclox	C14 H21 N O3	251.15113	13.685	Full match	No results	No results	72871.7153608	71123.0504557	70209.0765998	67703.1108116	56152.349613	58307.8154629	73024.7625473	81874.6189137	70188.503917	37454.1311881	68667.3660764	82598.0897528	0.957853941132219	-0.0621224122758	0.900592679470836	0.666666666666667	0.123947306609311
Com_6814_pos	Menatetrenone	C31 H40 O2	444.30476	13.902	Full match	No results	No results	71642.3982003	88523.2218829	55419.7218298	64858.0879836	69410.8459466	84581.5534404	81728.3328632	91209.5424454	92224.8964977	79497.2461102	75967.2634356	91720.7395928	0.847931116201815	-0.237981026267	0.0605608270357547	0.833333333333333	0.689220891556692
Com_6820_pos	N-[4-(4-Biphenylylamino)-6-quinazolinyl]acrylamide	C23 H18 N4 O	366.14782	11.893	Full match	No results	No results	71958.5028895	48824.362064	70059.2982895	55291.7338028	70735.2804178	80645.6167445	91120.2327853	75892.7955735	81110.343952	73098.553689	87614.0458296	63186.9451329	0.842151471725787	-0.24784835108	0.0900948681374659	0.833333333333333	0.707179384509404
Com_6826_pos	Aurasperone A	C32 H26 O10	570.15425	7.437	Full match	No results	No results	78264.0868582	76032.5058006	63673.8821476	74550.5345378	72508.3890572	67140.5107592	74517.557227	80711.4989835	44490.2810855	66050.7582669	65391.8263573	63472.9538304	1.09511332048038	0.131080165202	0.284113553099363	0.694444444444445	0.415001349372642
Com_6831_pos	tranexamic acid	C8 H15 N O2	157.11075	9.615	Full match	No results	No results	58208.8059336	62354.0170859	51775.9653436	63252.0758335	53917.9544574	62327.8499435	45134.1724748	62431.736185	64493.9013023	73149.9524772	44636.6429366	71991.1713364	0.972360780752321	-0.0404363900802	0.91173312042095	0.638888888888889	0.0522297397924462
Com_6833_pos	6-(Chloromethyl)-2,4(1H,3H)-pyrimidinedione	C5 H5 Cl N2 O2	160.00419	0.877	Full match	No results	No results	69309.8711946	72824.0366082	66190.3985426	55135.1196747	73393.9371339	77967.033098	70881.7834651	86663.9231257	94173.7075793	66865.7522206	88617.4483438	80502.6577767	0.85055548839176	-0.233522737639	0.0551761366848925	0.805555555555556	0.634354589066898
Com_6837_pos	4,4'-Oxydianiline	C12 H12 N2 O	200.09451	8.856	Full match	No results	No results	88626.3171323	77451.2482373	96665.9902687	94413.8858422	91086.4046342	88175.5534261	86038.6364182	73104.7484084	70736.6688351	77599.9664846	71248.7133288	70113.373776	1.19511826291446	0.257153387142	0.0027493313754669	0.944444444444444	0.706520909948518
Com_683_pos	9-Fluoro-16alpha-hydroxyandrost-4-ene-3,11,17-trione	C19 H23 F O4	334.15818	15.206	Full match	Invalid mass	No results	1975421.28226	969885.572093	1549449.842	1064388.06558	1104358.35325	740900.405905	1899344.68973	2308382.77087	2006979.16092	1859206.26859	1841576.66227	2301132.70516	0.606092532370645	-0.72239002759	0.0106360928114239	0.916666666666667	2.21354775116164
Com_6847_pos	2,3-Dimethoxy-5-methyl-6-(3-methyl-2-buten-1-yl)-1,4-benzenediol	C14 H20 O4	252.13534	9.726	Full match	No results	No results	98845.0043498	71568.2547674	74503.5319617	76706.7404239	71657.0085158	74305.9689566	77021.9338398	70087.0544686	72988.5353016	61855.238356	69367.0444261	63138.0433503	1.12818832908056	0.174007917694	0.0866330895313351	0.805555555555556	0.471558119609414
Com_6857_pos	5-guanidino-2-oxopentanoic acid	C6 H11 N3 O3	173.07971	1.093	Full match	No results	No results	32793.7190765	30063.0240277	21682.0370318	27158.3810154	23188.2861127	30529.3807345	25814.2185253	26466.6202063	25944.9590284	36344.7499412	47919.9341198	26917.2018483	0.873326914695864	-0.195406292207	0.369097100722302	0.444444444444444	0.46461987482278
Com_6859_pos	guaiapate	C18 H29 N O4	323.20845	13.53	Full match	No results	No results	41904.8578671	36952.2061818	36769.7805857	35310.839137	26876.2236754	31957.4088172	33565.8616142	41970.7843253	54193.6703118	47183.509954	75001.084136	64884.7556177	0.662157630845951	-0.594753394216	0.022381926063265	0.888888888888889	1.53378479277405
Com_6861_pos	tert-Butyl(cyclopent-3-en-1-ylmethoxy)diphenylsilane	C22 H28 O Si	336.18999	11.088	Full match	No results	No results	33168.7296672	54858.8836812	47366.4597391	39200.3240004	44841.8026197	71067.1782029	70339.3207141	52644.0191323	66585.0088079	70516.5808976	61744.1129383	79919.318688	0.723097854235288	-0.467737199762	0.0236213892161666	0.833333333333333	1.38068653027086
Com_6866_pos	acebutolol	C18 H28 N2 O4	336.20345	9.614	Full match	No results	No results	65272.4004971	59235.5968672	48821.2016784	67743.0097171	50253.6447121	70582.2957598	41508.648705	58089.2160002	60049.3047568	68346.2823617	42569.2270943	69419.5633396	1.0644913299839	0.0901641994472	0.531437718838936	0.583333333333333	0.295284984812759
Com_6881_pos	6-Aminopenicillanic acid	C8 H12 N2 O3 S	216.05798	11.239	Invalid mass	No results	No results	80881.8951915	76091.1834015	64770.3719227	78870.2659469	79085.002132	70392.3727656	84158.4694364	68459.9928399	87787.4756602	71119.1431203	63077.7727423	71788.9578771	1.0082870688647	0.0119064462439	0.851967787095531	0.527777777777778	0.0579289439707157
Com_6886_pos	N-[(1E,3S)-5-Phenyl-1-(phenylsulfonyl)-1-penten-3-yl]-L-norvalinamide	C22 H28 N2 O3 S	400.1831	6.351	Full match	No results	No results	58879.0089639	62751.308217	65074.4598193	55276.5410878	75212.0984272	66709.5731576	94553.2021589	67425.4662292	66297.6683415	57443.8936318	57948.9451819	72098.5059159	0.92335938263752	-0.115035823358	0.44113477610059	0.611111111111111	0.277793445642425
Com_6896_pos	aigialomycin F	C19 H26 O9	398.15605	13.745	Full match	No results	No results	36618.8135027	63569.4899684	37860.54244	32880.0950524	36379.3321654	30233.5018712	32512.21454	40163.6115072	49801.0896362	34319.8408008	25722.1630655	31900.421693	1.10783744425009	0.147746206677	0.526522109248601	0.611111111111111	0.410049061588313
Com_68_pos	Propionic acid	C3 H6 O2	74.03666	0.151	Full match	No results	No results	41329933.8902	40893285.9909	42744932.0597	6240488.71642	58651913.9449	42153191.6191	41801443.13	15938670.4137	30001218.1417	6936052.09011	40589178.2096	43216109.7384	1.29992309046469	0.378426269186	0.583201056201577	0.666666666666667	1.0102279122454
Com_6907_pos	valganciclovir	C14 H22 N6 O5	354.16413	9.088	Full match	No results	No results	58297.560352	66114.920956	49954.0804291	75152.5561997	73083.9389809	81808.2176877	85897.6765719	75736.3698396	76123.4724499	56770.2674959	73867.9391316	84190.4039817	0.893556492945219	-0.162369151837	0.25051799368287	0.75	0.494487127720093
Com_6908_pos	nitrilotriacetic acid	C6 H9 N O6	191.04252	1.569	Full match	No results	No results	78505.3431987	71777.8078324	71601.9027371	71243.6601769	52700.4560571	69430.1051106	71591.038872	68268.7287874	68458.5262906	69601.170129	74549.0717491	66986.9835453	0.989995973191941	-0.0145054378444	0.782598526901396	0.638888888888889	0.105280171108216
Com_6909_pos	4',5,6,7-Tetramethoxyflavanone	C19 H20 O6	344.12464	6.548	Full match	No results	No results	63979.1941896	58693.1264191	52992.5755444	68960.0076661	73747.292132	63844.7588788	54249.9603975	70934.8976421	66264.7956517	50160.3519797	76001.6313085	79802.8254875	0.96175904736164	-0.056252598728	0.742852630383171	0.611111111111111	0.143582834541758
Com_6929_pos	(9Z)-9-Octadecenamide	C18 H35 N O	281.27106	0.527	Full match	No results	No results	18163.0745243	37532.531951	21249.9683605	30427.4465506	18496.6647245	29820.619561	56498.9924505	55476.2869807	38257.4426144	48747.3095225	81398.9115852	40608.4511889	0.485035575901528	-1.04383752636	0.00137488144085068	1	2.88380450123204
Com_6931_pos	primidone	C12 H14 N2 O2	218.10481	8.751	Full match	No results	No results	37962.0991727	41154.8035369	45395.9758835	36708.5813963	40650.1904329	44258.7721585	60262.716582	57802.325612	69174.0483156	90990.884732	80752.5334424	90605.3753552	0.547457863787405	-0.869180165871	0.000347197120452014	1	2.32876191295688
Com_6938_pos	(3beta,16alpha)-16-Hydroxy-13,28-epoxyoleanan-3-yl 6-deoxy-alpha-L-mannopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-[beta-D-glucopyranosyl-(1->2)]-beta-D-glucopyranosiduronic acid	C54 H88 O23	1104.56647	6.321	Full match	No results	No results	82533.8486715	74316.99148	88929.8356462	83190.7902226	46519.7475683	67377.1516518	59239.9218594	88765.1887882	71896.5042669	57875.6638776	92828.9530791	68818.8329404	1.00783592176354	0.0112607835542	0.982142989773125	0.527777777777778	0.127864564717189
Com_6948_pos	Lofepramine	C26 H27 Cl N2 O	418.18149	8.158	Full match	No results	No results	51353.1201626	77634.373909	65473.3320593	68940.130158	77225.6622449	90009.0999213	75969.1423014	77974.0998862	76238.246954	67934.7303667	61837.4045888	69091.601927	1.00370705075952	0.00533825525747	0.930536439039772	0.527777777777778	0.186383399426967
Com_694_pos	N-methylethanolamine phosphate	C3 H10 N O4 P	155.03453	1.01	Full match	No results	No results	2760170.69412	2594613.29464	2901634.06258	2583988.15364	2668680.23373	2214444.70532	2881550.22962	2825984.76391	2999040.93033	2755807.40673	2818835.18762	2499665.27529	0.936990645875305	-0.0938934495821	0.171966345629847	0.722222222222222	0.285782398052068
Com_6958_pos	Atractylone	C15 H20 O	216.15069	11.582	Full match	No results	No results	90889.6800245	84915.2795923	81080.8606361	91057.2312272	80706.212166	86941.0994578	68941.1325806	56588.6716633	86766.3656176	86323.9909851	92559.7735606	80218.0434088	1.09374750713324	0.129279728762	0.242126015918864	0.666666666666667	0.404026767588195
Com_6959_pos	2,2-Dimethyl-4-oxo-5-(1-pyridiniumylmethyl)-4H-1,3-dioxin-6-olate	C12 H13 N O4	235.08373	8.4	Full match	No results	No results	70883.6374863	76330.4521113	79985.2310299	74081.6832967	75953.2646877	83161.4301366	76973.115716	84765.9630705	82520.9938947	80607.4108096	79147.6751181	79687.8308578	0.951814871469169	-0.0712470990702	0.0967451579713946	0.777777777777778	0.201609848945986
Com_6975_pos	Juvenile hormone III	C16 H26 O3	266.18719	10.957	Full match	No results	No results	80004.6398167	85158.0794125	54401.4909488	56564.5110414	70576.7569473	89504.4070233	77031.5252927	76415.5843156	69356.1515042	78806.6878823	56249.3577532	71682.9919661	1.01552253758445	0.0222222578522	0.973424302042453	0.583333333333333	0.0152243434188094
Com_6982_pos	Jasmonic acid	C12 H18 O3	210.12514	11.927	Full match	No results	No results	28586.7630086	25913.7769668	22690.4528752	27390.1793882	24628.7042186	24966.2692567	38205.9847756	29763.0849934	26927.8737327	28855.6057546	32152.4917651	34598.2126921	0.809309776650677	-0.305236071225	0.00933101755373043	0.944444444444444	0.821519459772329
Com_6983_pos	5-[(E)-1,2-Diphenylvinyl]-2-methoxyphenol	C21 H18 O2	302.12929	8.155	Full match	No results	No results	32828.9521692	42000.6045924	34802.7692683	35948.5237661	33805.6150069	33432.9575591	64701.3901254	84579.4712911	43902.7571707	38427.852183	46106.2853638	89851.1200516	0.578991955386721	-0.788384791585	0.0184616852490847	0.972222222222222	1.96266937228426
Com_698_pos	Pyrrolidine	C4 H9 N	71.07341	1.116	Full match	No results	No results	229122.197393	164594.896846	159806.416613	152311.087529	180568.165898	177964.110134	190997.995671	150592.012068	207026.793281	190527.433691	209500.665666	205897.205528	0.921895242251633	-0.117325272726	0.304961426974309	0.694444444444445	0.343819602258831
Com_6991_pos	Cyanotriphenylborate	C19 H15 B N	268.13027	8.34	Full match	No results	No results	89689.4513925	81819.4236323	71519.9957223	85795.0503092	67113.5974089	81339.4154066	73766.6984089	77852.9225251	71610.6232841	65716.7295149	72248.9428879	66687.9819023	1.11543560185152	0.157607223962	0.0770339286068421	0.777777777777778	0.419851199566238
Com_6997_pos	Cassyfiline	C19 H19 N O5	341.12506	9.033	Full match	No results	No results	89625.3246583	86961.0125215	88402.4565678	82393.8885765	88789.7754252	80318.5673138	75484.4189164	71467.0954832	74291.3032193	73248.7713357	70102.9873079	68947.2214983	1.191329250676	0.252572189585	2.81956325441813e-05	1	0.691507978403426
Com_69_pos	Indole-3-acetyl-L-aspartic acid	C14 H14 N2 O5	290.08917	9.687	Partial match	Full match	No results	28657528.9467	20841659.0921	26473273.0042	41489554.5114	46139687.194	27812987.4092	27412009.792	29565027.203	28128687.8483	24196987.4571	50814979.935	27709985.6103	1.01909735749833	0.0272918831727	0.935531284294112	0.5	0.185723927144654
Com_7006_pos	3-(Trifluoromethyl)phenylalanine	C10 H10 F3 N O2	233.06562	7.977	Full match	No results	No results	46353.4768845	59892.24667	54773.8590061	59909.0206783	57695.1854961	60052.337675	61949.3318066	72990.3222758	70128.0766125	68015.3914	68403.9764796	75290.3150895	0.812606718374225	-0.299370802525	0.00236969622796114	1	0.832614746158583
Com_7010_pos	(10S)-Juvenile hormone III diol	C16 H28 O4	284.19774	10.957	Full match	No results	No results	78351.3506153	93688.6215029	67843.9826196	67605.4823899	74122.6999681	88974.7415724	82802.3420177	73653.4884239	72088.4911995	79219.3070414	67006.5520082	63801.2496534	1.07299939327781	0.10164926033	0.357494033019166	0.666666666666667	0.263372657251151
Com_7016_pos	Gymnastatin F	C24 H35 Cl2 N O5	487.18879	0.984	Full match	No results	No results	70437.327526	94331.31445	69840.9080699	65379.0842286	55196.0029198	69127.4884836	68083.6035365	76463.3982383	66403.8026541	74702.5849862	60927.0640622	72212.0726735	1.01317979472516	0.0188902115941	0.969486948267454	0.555555555555556	0.0903604578318599
Com_701_pos	(�6Ó1)-Dysiherbaine	C12 H20 N2 O7	304.12588	1.08	Full match	Invalid mass	No results	2688510.57801	2633903.61192	2230194.28701	2362031.47858	2217223.11821	1483813.45696	2780908.13582	2621360.44312	2200488.14948	1209863.80746	2639423.14215	2244730.40973	0.994079076098475	-0.00856747634172	0.945248555365136	0.527777777777778	0.222373972146504
Com_7025_pos	(3R,5S,6E)-7-[4-(4-Fluorophenyl)-6-isopropyl-2-(methylsulfonyl)-5-pyrimidinyl]-3,5-dihydroxy-6-heptenoic acid	C21 H25 F N2 O6 S	452.14232	8.265	Full match	No results	No results	85706.7580867	82874.5160661	81308.6415441	94220.8858194	69136.9359616	69249.2982115	74226.8545321	71085.295507	70561.4005331	73373.288217	77703.5626714	75673.8531529	1.09008268448984	0.124437569846	0.174800600671174	0.666666666666667	0.323355471725228
Com_702_pos	hymecromone	C10 H8 O3	176.04703	6.976	Full match	Invalid mass	No results	2550557.79525	2509216.26783	2594529.7627	2700038.42006	2529034.26902	2512052.16202	2434811.92489	2806051.53278	2427458.65754	2564436.8478	2576656.40012	2775447.78181	0.987844970706624	-0.0176434473508	0.706093892001495	0.555555555555556	0.0435953283291042
Com_7037_pos	Safingol	C18 H39 N O2	301.29701	0.533	Full match	No results	No results	5896.31137868	6100.53655216	4644.46916812	4953.11810221	3389.61093803	5038.15715736	5382.15315748	5204.47316507	3856.92097399	4811.02182372	5110.20091206	4523.19049602	1.03926351142398	0.0555615045056	0.792460962260597	0.555555555555556	0.158776912768658
Com_7048_pos	LAPPAOL B	C31 H34 O9	550.22285	8.484	Full match	No results	No results	60408.2372823	76086.1835587	44552.4512161	77468.0939598	61600.3825219	49603.2406537	69806.6875521	60996.4226424	73055.535472	69026.3626236	76716.9393988	71742.5487262	0.87747340320843	-0.188572697836	0.171566123920449	0.666666666666667	0.58821242036915
Com_7051_pos	Allyl N-{3,5-bis[(tritylsulfanyl)methyl]benzyl}-N~2~-[(9H-fluoren-9-ylmethoxy)carbonyl]asparaginate	C69 H60 N2 O5 S2	1060.39903	8.208	Full match	No results	No results	74467.7587478	69435.8879657	65666.3421185	79110.5842065	56637.0012451	57745.2243154	23974.7474414	76977.5875234	71331.7928867	64219.6616282	31932.1474033	64802.3151672	1.20953340776221	0.274450617641	0.24121983290362	0.638888888888889	1.06632524844577
Com_7068_pos	(3R,3aR)-3-(3-Furyl)-3a,7-dimethyl-3a,4,5,6-tetrahydro-2-benzofuran-1(3H)-one	C14 H16 O3	232.1093	8.898	Full match	No results	No results	90318.4544515	88986.6762216	66296.8846339	84814.4874868	81193.7213441	86002.6486231	73499.0341439	79333.955404	87283.1022213	68612.8548416	71878.8316382	73316.1630425	1.09624725090551	0.132573224782	0.154898036292434	0.75	0.355415326077554
Com_706_pos	Norverapamil	C26 H36 N2 O4	440.27355	14.593	No results	Invalid mass	No results	46131.617148	60556.6435007	46114.2453129	2196.10900377	53886.2302127	59961.1044649	68249.5624141	73684.6274786	76184.3268158	53807.8846625	74592.0202897	59602.7749998	0.661984530365978	-0.595130591186	0.209926156152169	0.861111111111111	3.07668190055394
Com_7077_pos	discorhabdin W	C36 H22 Br2 N6 O4 S2	823.95012	12.976	Full match	No results	No results	94210.6439194	54771.3421632	19760.6843311	23441.2846003	18625.3104153	39554.3761331	70797.1592954	63721.2423932	20819.4400335	52070.2265979	18443.3337914	13352.3606188	1.04665427794624	0.065784982041	0.875786427520223	0.444444444444444	0.617183411137279
Com_7078_pos	Favan-3-ol	C15 H14 O2	226.09962	0.956	Full match	No results	No results	56437.782213	41753.8797069	36416.3942699	45281.1064361	47320.8196517	34166.3338063	48338.3886023	68957.5017602	53355.6183682	34585.6861589	39869.7066719	50902.9477649	0.882998713315411	-0.179516759273	0.376083909897025	0.666666666666667	0.485689586806607
Com_7092_pos	5,7,8-Tris(benzyloxy)-6-methoxy-2H-chromen-2-one	C31 H26 O6	494.17507	8.558	Full match	No results	No results	70426.3405272	57686.5903234	66109.2866404	71322.6883171	86980.5213017	70157.213832	62477.5622413	62259.2908609	69323.7835915	68986.8307964	76548.8672331	64268.6681946	1.04659388134166	0.0657017297218	0.536659922268232	0.666666666666667	0.176088186062554
Com_7103_pos	Pemetrexed	C20 H21 N5 O6	427.14767	7.02	Full match	No results	No results	77424.02825	71660.0083322	73660.5372312	79934.5278595	76668.7441963	82312.143459	88775.981354	87922.8568463	80227.6524723	64150.8674761	84378.4085012	79137.3140241	0.952675569956749	-0.0699431014262	0.436282138127377	0.75	0.176210236451969
Com_7114_pos	memantine	C12 H21 N	179.167	11.626	Full match	No results	No results	62685.9642184	59586.5220365	64068.0777328	65583.9509206	64436.3002947	76717.8525895	62891.9131123	64253.4037511	69657.9503048	66641.7580959	76262.6194344	85101.0592524	0.925307471661251	-0.111995254521	0.231561130659705	0.722222222222222	0.312804171455902
Com_7119_pos	Acetyl-L-methionine	C7 H13 N O3 S	191.06107	6.417	Full match	No results	No results	81286.9722877	77023.5653044	85186.2144085	92267.4536225	78348.6802206	68028.1687814	61436.0176017	71832.0922523	71241.0664156	77164.1213595	72951.2692742	71562.9648391	1.13128850263156	0.177966894172	0.0442793411217815	0.833333333333333	0.480434672621169
Com_7124_pos	(1S)-1-[(2R,3aS,5S,6aR)-5-(2-Hydroxyethyl)hexahydrofuro[2,3-b]furan-2-yl]-1-propanol	C11 H20 O4	216.13606	10.719	Full match	No results	No results	82073.7180182	92829.5379802	84307.4628272	81211.2742272	75398.7104201	65402.5212153	80597.4529991	75743.8863167	77104.3665337	75414.1172323	65761.1723847	76306.798519	1.06718466039748	0.0938098346341	0.304236151748075	0.694444444444444	0.265031880284203
Com_7133_pos	mebutamate	C10 H20 N2 O4	232.14313	11.089	Full match	No results	No results	43423.6947086	41742.3857186	54201.033317	54296.9348493	47879.8913077	55700.1412972	56913.335538	59455.9525008	65364.7190693	62838.0619874	58615.9315411	47023.3606132	0.848756248619761	-0.23657780424	0.0383854184723961	0.888888888888889	0.65608623573485
Com_7144_pos	moiramide B	C25 H31 N3 O5	453.22511	7.979	Full match	No results	No results	66328.8367005	47722.3053906	60936.9207678	65826.2553827	46883.2966337	86295.0708601	46492.2681137	71970.9332483	59945.4212472	62690.5996593	74795.4328744	68889.030155	0.971955672823951	-0.0410375753519	0.748742799819929	0.555555555555556	0.188644897052494
Com_7145_pos	Spheroidenone	C41 H58 O2	582.44461	7.907	Full match	No results	No results	51231.747579	59222.508771	56952.1186883	67870.2355691	50832.1900686	44949.7693886	41581.736577	51073.4353053	44200.1377512	43521.7901745	38224.0783381	43643.0251862	1.26240567325373	0.336175593953	0.0104368809899043	0.944444444444444	0.902440069406088
Com_7156_pos	6-[4-(Trifluoromethyl)phenyl]-3,4-dihydro-2(1H)-quinolinone	C16 H12 F3 N O	291.08622	9.954	Full match	No results	No results	92506.1878584	79930.1319554	83160.5585844	75501.885948	69418.3849341	68162.1949459	66908.9227668	58724.9082045	69389.8629036	56316.8416756	53008.2823114	55615.4079904	1.3020164520974	0.380747678311	0.00223701246291981	0.972222222222222	1.04767153602835
Com_7157_pos	6-Hydroxymelatonin	C13 H16 N2 O3	248.11535	9.207	Full match	No results	No results	56368.7539062	63625.0570403	50813.7903168	57491.708546	48656.6997751	62414.6899175	59377.776627	59726.9293858	60683.6596617	55989.7075326	63002.0563494	86415.1014409	0.881035568958513	-0.182727830425	0.153331767442396	0.694444444444444	0.477764281070859
Com_7170_pos	(2E,4R,5S,6E)-7-(2'-Isopropyl-2,4'-bi-1,3-thiazol-4-yl)-1,3,5-trimethoxy-4-methyl-2,6-heptadien-1-ol	C20 H28 N2 O4 S2	424.14857	8.031	Full match	No results	No results	37773.2793399	51937.4311419	80642.6468774	47752.9108702	84065.7883663	52899.3873773	55727.0119808	39185.4000792	40869.5349638	55833.3017706	49511.2618081	60675.725912	1.17650368689677	0.23450584165	0.385880906277791	0.444444444444444	0.558257953669058
Com_7178_pos	1-(2-Cyclohexen-1-yl)-2,4-difluorobenzene	C12 H12 F2	194.09145	9.407	Full match	No results	No results	47540.0666268	56931.7898622	66445.8567867	56540.097659	56700.5731979	62986.4699816	73894.7199562	69064.3245785	76252.4726367	73218.2662755	72463.5966432	71982.6225369	0.794607284508114	-0.331686075592	0.0032280504534651	1	0.929950533148719
Com_7182_pos	N-{[1-Methyl-4-(4-phenyl-1,3-thiazol-2-yl)-4-piperidinyl]methyl}-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide	C26 H24 F3 N5 O2 S	527.16056	7.562	Full match	No results	No results	74924.4475157	54812.7100933	74476.4493845	74401.597299	77875.1781608	83247.565803	79925.3781157	71029.0982768	80271.4094623	68378.7481738	70186.3215054	70119.8503043	0.999607062205097	-0.000567000813406	0.924606294025728	0.611111111111111	0.0763191666062817
Com_7190_pos	dysoline	C16 H19 N O5	305.12519	9.8	Full match	No results	No results	59669.5418796	53767.9735786	58049.2513255	50951.1608796	57782.7941911	61530.8128964	59884.8135331	53515.9535862	61564.6214026	60174.1254605	40710.1073062	54080.1179601	1.03583125161442	0.050788991163	0.558018662272731	0.472222222222222	0.168814277742654
Com_71_pos	IMINOCTADINE	C18 H41 N7	355.34354	12.872	Full match	Invalid mass	No results	58235898.4461	59100444.6772	62112590.8251	58167119.0898	54158144.9715	47044768.4634	46388814.8277	44737706.0654	43744302.3514	40690146.4267	39038971.7332	38594204.6582	1.33817851534897	0.420270586853	0.000240311641902798	1	1.14808719884716
Com_7212_pos	mutremdamide A	C44 H65 N11 O18 S	1067.41922	8.389	Full match	No results	No results	75906.1326013	78944.8083807	74575.4364691	71032.3503404	74100.9229084	67798.9903602	86219.4761362	63341.7937963	72139.9143781	60618.5354353	71556.9299543	62266.7373762	1.06299572406491	0.0881357935927	0.287007148087642	0.722222222222222	0.271516691981547
Com_721_pos	Oxaceprol	C7 H11 N O4	173.06855	1.31	Full match	Invalid mass	No results	2046330.78407	1953911.21762	1959957.87504	2039491.85172	2051704.82014	2312201.78651	2203574.2024	2533385.61863	2191954.54851	1503536.32724	2283787.10518	2315853.88882	0.948704062897827	-0.0759699692567	0.613881077672772	0.75	0.171366106859876
Com_7221_pos	Enviradene	C19 H21 N3 O2 S	355.13624	1.131	Full match	No results	No results	15406.042371	17702.5466958	18624.8682486	16397.7508475	23620.2990554	12233.7659815	13377.481553	26253.0241543	15586.713432	29285.4212648	22210.298722	16816.9267603	0.841782450370556	-0.248480662456	0.352907983877551	0.638888888888889	0.607091564140506
Com_7226_pos	6-Bromo-2-naphthol	C10 H7 Br O	221.96692	0.76	Full match	No results	No results	82786.8157252	77157.7940506	72781.7158235	70578.5000725	81910.4624121	67418.4699467	86408.6961313	70711.8803216	76471.5974843	71012.4963875	81944.290469	84549.8669192	0.960804254657256	-0.0576855552517	0.438230864356692	0.666666666666667	0.169196163640115
Com_7229_pos	2-C-methylerythritol 4-phosphate	C5 H13 O7 P	216.03923	8.95	Full match	No results	No results	56949.1307013	65390.2225066	61215.7742369	75336.2923127	74594.4446774	72613.5492954	77539.0089108	67788.2603135	69256.1328718	62289.283823	72544.5399341	60359.9746813	0.991024911099488	-0.0130067724221	0.861629483197463	0.5	0.127855524503011
Com_722_pos	Coenzyme Q2	C19 H26 O4	318.18583	15.206	No results	Invalid mass	No results	1568730.86602	1421922.88224	1960685.75175	1598779.22735	1433087.73694	1477756.72639	1689273.55809	1870922.66463	2007601.36433	1581187.10067	1548816.50324	1862631.18214	0.895887862961879	-0.158609931436	0.115061794314605	0.777777777777778	0.446334385622272
Com_7240_pos	Levetiracetam	C8 H14 N2 O2	170.10521	6.268	Full match	No results	No results	62145.0805155	68085.6743203	71870.057245	70487.4996851	71779.704832	68929.6374827	87622.3637889	74171.8161835	68563.563657	70940.4155308	77717.9267083	79108.8592502	0.9021505126151	-0.148559945566	0.0418566455038059	0.833333333333333	0.400816542470739
Com_7242_pos	4-Hydroxy-3-[(1S,6R,7S,11bS)-4,8,10-trihydroxy-1,7-bis(4-hydroxyphenyl)-1,6,7,11b-tetrahydro-2-oxadibenzo[cd,h]azulen-6-yl]benzaldehyde	C35 H26 O8	574.16457	8.217	Full match	No results	No results	73067.2319659	66624.4446705	77908.4132967	82509.6410034	68681.8970459	76224.0341339	87604.3120746	62497.0568796	65812.4785421	72431.7536304	74014.934211	71941.2931932	1.02466909619432	0.0351580849939	0.645447755431991	0.638888888888889	0.116465155087142
Com_7245_pos	3-(2,4-Dimethoxy-5-pyrimidinyl)-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine	C14 H17 N7 O2	315.14586	8.263	Full match	No results	No results	82265.6004045	75859.5299218	81844.6085603	74969.2949162	75303.248958	79043.5681498	78137.3246259	62774.6874157	79977.3039881	84184.1115084	78674.9506587	69224.0824742	1.03601408839609	0.0510436218671	0.43789347006938	0.444444444444444	0.157326987176214
Com_7248_pos	Pumiloside	C26 H28 N2 O9	512.18136	0.963	Full match	No results	No results	80948.9786437	86078.1894548	78085.8185367	74139.101776	80086.2429894	84214.374306	78963.8787156	82362.0498449	72480.3401221	63824.7013222	60291.7110439	82724.7166533	1.09736879924482	0.134048462318	0.141161662165283	0.722222222222222	0.39213118372316
Com_7266_pos	simenepag	C23 H29 N O5 S	431.17765	7.995	Full match	No results	No results	76883.3131235	51051.1162167	81473.1897686	70114.8942199	66292.170969	76872.1655022	67922.1316731	64273.493942	77232.9747663	85875.3837229	71717.3217862	64017.7538246	0.98062307875133	-0.0282293793495	0.769352654444143	0.5	0.0999523885591419
Com_7273_pos	(3R,5R)-7-[3-Benzoyl-5-(4-fluorophenyl)-2-isopropyl-4-phenyl-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid	C33 H34 F N O5	543.24232	5.467	Full match	No results	No results	53771.2357321	48323.4231874	61059.0742119	89071.5951085	37171.7617356	79192.4833899	72714.6965117	60117.9594662	69604.4829953	54713.3388436	71023.5058829	63859.1891224	0.940199959896408	-0.0889604758929	0.50125007597418	0.611111111111111	0.421682581385787
Com_7279_pos	2-Phenylpyrrolidine	C10 H13 N	147.10452	5.712	Full match	No results	No results	66556.0430943	80374.2415495	84488.5887457	76830.7549219	65335.6167339	83745.1482572	69418.5693154	80654.4533843	69553.2282814	70292.8593982	66114.633744	78855.9221659	1.05160096629745	0.0725873727361	0.420534884795784	0.611111111111111	0.195508998815625
Com_7281_pos	(4S,7R,8S,11R,18S,21S,24R)-11-Benzyl-4-[(2S)-2-butanyl]-18-isopropyl-7,21,24-trimethyl-6-oxa-13,26-dithia-3,10,17,20,23,28,29,30-octaazatetracyclo[23.2.1.1~5,8~.1~12,15~]triaconta-1(27),5(30),12(29),14,25(28)-pentaene-2,9,16,19,22-pentone	C36 H46 N8 O6 S2	750.29985	6.969	Full match	No results	No results	50327.7239438	45282.5825406	50054.7294902	61124.2319064	48028.1685716	38651.9233997	70136.4212991	52078.4637257	44922.3851159	53289.6507077	56983.154442	53576.4924439	0.886650361255394	-0.173562785768	0.187373163948182	0.75	0.481092517937551
Com_7283_pos	Acepromazine	C19 H22 N2 O S	326.14653	7.913	Full match	No results	No results	41648.9581906	33536.4410884	30909.7082228	33974.3716036	36456.6844969	32400.3881969	38378.005981	37553.8611476	36472.2317115	44103.4937063	31784.5279062	35204.5110174	0.934808504383406	-0.0972572358458	0.299930705145981	0.722222222222222	0.28137928648903
Com_7285_pos	(6R)-6-(2-Oxopropyl)-6-pentyl-2-piperidinone	C13 H23 N O2	225.17242	10.784	Full match	No results	No results	75097.2240496	62483.2555056	71717.444689	66811.5260941	68753.9171233	74141.3217913	71291.1632463	69750.2160978	73720.336416	70554.3523707	64713.702717	73920.000099	0.988335689667065	-0.0169269563543	0.721046853652931	0.5	0.050825819295156
Com_7289_pos	7-(Diethylamino)-N-{2-[({5-(2-oxiranylmethoxy)-2-[(E)-({6-[(4-sulfamoylbenzoyl)amino]hexanoyl}hydrazono)methyl]phenoxy}acetyl)amino]ethyl}-2-oxo-2H-chromene-3-carboxamide	C41 H49 N7 O11 S	847.31828	12.857	Full match	No results	No results	31276.5671776	89386.3339598	7270.75366192	14616.5548496	22658.7778695	26603.388299	10542.4356535	17701.8655789	4747.34296244	4099.25748607	3449.10601857	10106.4036986	3.78728463720317	1.9211638525	0.0197689480465035	0.888888888888889	4.78114515252734
Com_728_pos	1-O-[3-(1H-Imidazol-4-yl)propanimidoyl]-alpha-D-altropyranose	C12 H19 N3 O6	301.12619	1.054	Full match	No results	No results	2260050.79902	1676641.71737	1693732.3818	2072952.4698	2100477.89241	1971098.20529	2186045.32693	1304164.87464	2129467.33537	2142696.98484	2159128.98898	1923876.49627	0.994054513970999	-0.00860312350314	0.974169300727107	0.611111111111111	0.0258827726271243
Com_7295_pos	1-{[4-(Difluoromethyl)benzyl]oxy}naphthalene	C18 H14 F2 O	284.09984	5.667	Full match	No results	No results	50899.3399527	74896.0404188	67128.103237	57468.6531411	60218.1598999	73901.4438448	67214.7185175	66036.2408503	60875.403944	49858.1480645	53562.2962823	83801.4954001	1.00829540189435	0.0119183694067	0.89517964044849	0.527777777777778	0.111668240308804
Com_7303_pos	3-Phenylcycloheptene	C13 H16	172.12502	11.59	Full match	No results	No results	77938.6135662	88752.1264428	72042.8792234	79039.8920279	79252.8624587	83268.4132305	64921.2283	76000.0765808	72426.5005845	56283.8636247	71045.3282553	65080.4102893	1.18369936792879	0.243302716549	0.010128628078629	0.944444444444444	0.678267445835923
Com_730_pos	DL-Citrulline	C6 H13 N3 O3	175.09532	1.012	Full match	No results	No results	2289879.91784	2368904.36169	1728691.29479	2419454.39794	2096629.02653	2346465.76373	2143237.66959	2348780.16465	2811377.50841	2356894.50938	2381663.96209	2240468.6598	0.927715503915027	-0.108245643002	0.255435295898927	0.638888888888889	0.307860355154761
Com_7313_pos	Methyl (2S,4aR,6aS,7R,8S,10bR)-2-(3-furyl)-7-hydroxy-6a,10b-dimethyl-8-[(R)-methylsulfinyl]-4-oxo-1,4,4a,5,6,6a,7,8,9,10b-decahydro-2H-benzo[f]isochromene-7-carboxylate	C22 H28 O7 S	436.15485	5.353	Full match	No results	No results	58583.2883809	77185.3655698	78997.5554993	86105.4150319	73472.0923139	72844.6254269	86301.0523409	77058.1281586	76094.5802082	76549.6138969	82519.9842943	70111.7043566	0.954235773815526	-0.0675823216454	0.420460629313646	0.583333333333333	0.217007410699451
Com_731_pos	N-Butylbenzenesulfonamide	C10 H15 N O2 S	213.08176	10.896	Partial match	Full match	No results	2359803.27263	2459693.74426	2617508.02412	2447878.21243	2263252.80957	2217942.83512	2311760.7113	2426139.826	2385988.7043	2319025.39964	2287747.14217	2289516.87095	1.02467160029109	0.0351616106625	0.416742454884603	0.611111111111111	0.099542945990508
Com_7320_pos	N-(3,4-Dimethylphenyl)-9,10-dioxo-9,10-dihydro-1-anthracenesulfonamide	C22 H17 N O4 S	391.08669	0.962	Full match	No results	No results	73651.0600581	57723.5318828	61828.8347658	58330.2301746	57682.2989221	63853.9302062	69086.4932538	87313.7982504	57802.9612335	59005.9157152	57349.1032396	65420.4797132	0.942146225486153	-0.0859771046756	0.513364593285513	0.583333333333333	0.222369226002967
Com_7323_pos	(1S,3aS,3bR,4R,5S,5aR,6aR,7R,9S,9aR)-5-Chloro-7-hydroxy-1,4,7-trimethyl-2-oxodecahydro-3aH-oxireno[1,8a]azuleno[4,5-b]furan-9-yl acetate	C17 H23 Cl O6	358.12009	7.868	Full match	No results	No results	56254.853657	70892.3428683	86936.8735071	59032.2021645	55152.4703709	62822.9307673	58943.7618415	64539.0257954	38976.5943961	62180.9752613	67039.1955292	72940.825679	1.07259960329513	0.101111624888	0.525258079299083	0.5	0.298570178534626
Com_7325_pos	p-Toluenesulfonic acid	C7 H8 O3 S	172.01906	10.898	Full match	No results	No results	70559.4622254	77137.3075224	74620.5566182	75247.9554	67208.9653851	63809.3477313	66687.1724143	66435.1368437	59886.7977683	69214.70386	58443.621195	67092.681754	1.10528024825276	0.14441221713	0.0358593982595512	0.861111111111111	0.396351747358054
Com_7326_pos	N-[(Benzyloxy)carbonyl]-L-valyl-N-[(3S)-5-fluoro-1-methoxy-1,4-dioxo-3-pentanyl]-L-alaninamide	C22 H30 F N3 O7	467.20515	5.73	Full match	No results	No results	66557.0477789	79022.2072661	57693.4777949	73154.0105612	70802.6118121	65192.0279717	78654.1584838	78057.1783501	86693.6057204	76320.4060637	70199.0052887	83208.6545737	0.87168169582906	-0.198126679705	0.0280785582585241	0.833333333333333	0.553637123781599
Com_7330_pos	Propentofylline	C15 H22 N4 O3	306.16807	7.285	Full match	No results	No results	55517.6327593	63175.3718391	50576.0941954	68986.7963978	64024.2544983	73076.6875207	71040.5262986	81182.1604212	70126.8417151	62505.0240264	58112.2994161	65861.6641617	0.918127827401113	-0.123233066391	0.260147896732531	0.666666666666667	0.361155286149341
Com_7338_pos	O(6)-Methyl-2'-deoxyguanosine	C11 H15 N5 O4	281.11129	5.035	Full match	No results	No results	16681.4277841	18201.1952004	14136.0606746	12130.3342422	15793.0806868	15477.0497861	12007.4917536	17972.4085539	22021.3696747	12806.6455947	13079.2166817	18905.1624712	0.954819271845886	-0.066700409159	0.81783235731474	0.472222222222222	0.139074348284896
Com_733_pos	3,4-Diaminopyridine	C5 H7 N3	109.06383	0.936	Full match	No results	No results	1924046.94628	1799005.68962	1738895.60782	1815663.13627	1672850.2517	1851956.78169	1882776.6159	1716063.36835	1890834.82395	1747790.94988	1655167.10226	934446.023033	1.09925019851598	0.13651979309	0.327218458030562	0.638888888888889	0.476169603152415
Com_7343_pos	pentobarbital	C11 H18 N2 O3	226.13108	7.429	Full match	No results	No results	88758.6340439	79510.3470643	81645.7787272	79169.2617419	65217.6871975	64444.5902174	63823.0423892	60295.7315628	75139.1582751	73173.9382261	66583.3467643	65490.540946	1.13409089916286	0.181536279183	0.0859481494775592	0.777777777777778	0.497454246740319
Com_7346_pos	Ketoconazole	C26 H28 Cl2 N4 O4	530.14824	0.944	Full match	No results	No results	71084.9739718	72691.4726549	75756.3355403	76658.9553403	74003.6359928	60279.2670881	68246.3954782	46163.0502388	85540.647302	77050.8998793	67072.1011398	82884.5281097	1.0082373946686	0.0118353687859	0.81031308888109	0.444444444444444	0.100297313627119
Com_7347_pos	(3R,7R)-1-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-3,7,11-trimethyl-10-dodecen-4-ol	C21 H44 O2 Si	356.30968	0.529	Full match	No results	No results	28771.2425635	39207.3703557	37892.063396	34927.4847106	26769.4350783	66288.9891344	52052.7963073	53794.646879	38838.1510398	35869.5023552	39933.6104857	52892.2517753	0.855423824061574	-0.2252887072	0.245366059893205	0.75	0.776835301667725
Com_7355_pos	negamycin	C9 H20 N4 O4	248.14932	6.117	Full match	No results	No results	48532.7381315	38765.1785959	51572.5088126	48570.4662873	47450.9528132	56445.9363214	57608.2123464	48122.4445526	47081.0317445	51036.9967113	55232.108781	63387.908574	0.903460641338841	-0.146466342477	0.168477905663588	0.666666666666667	0.412707622563871
Com_736_pos	(2R,2'S,3S,3'R)-7,7'-Dihydroxy-2,2'-bis(4-hydroxyphenyl)-2,2',3,3'-tetrahydro-4H,4'H-3,3'-bichromene-4,4'-dione	C30 H22 O8	510.13384	7.466	Full match	No results	No results	2059509.80107	1805864.85808	1937718.76905	1486055.54422	1896495.1585	2245178.09106	2072914.27899	2286490.1725	2220015.57409	2062089.22234	2637579.32322	2266684.30052	0.843866372947621	-0.244913530017	0.0313946956348764	0.916666666666667	0.689209020954986
Com_7379_pos	Lumichrome	C12 H10 N4 O2	242.07959	9.96	Full match	No results	No results	47726.8678623	36970.5466438	24909.9263941	43083.6047569	32857.3996256	39816.7512232	43919.7754071	38698.9959308	45972.5602382	81527.8399539	58631.6383144	44758.7273065	0.718846063038351	-0.476245236418	0.053369299751125	0.833333333333333	1.25894984013244
Com_73_pos	2,5-Furandicarboxylic acid	C6 H4 O5	156.00568	2.061	Full match	Invalid mass	No results	32783890.7803	33977149.0986	29614073.5261	29291769.9894	43620342.6764	48286946.8667	48428858.3928	40200753.7869	39734154.1454	51059424.7711	49469605.5792	45681034.4472	0.79240680748032	-0.335686820571	0.0342104536080341	0.861111111111111	0.983778847821118
Com_7401_pos	1-oleoyl-sn-glycero-3-phosphoethanolamine	C23 H46 N O7 P	479.30009	14.697	Full match	No results	No results	16823.0921785	26640.4097795	15218.7863691	12617.5012972	18134.8740034	11964.0115542	15478.1554256	19625.0389794	14568.7150255	16018.1686596	14880.7001549	14086.7503673	1.07121616915661	0.0992496422741	0.774975231973377	0.527777777777778	0.260848119365424
Com_740_pos	rescinnamine	C35 H42 N2 O9	634.29085	7.85	Full match	No results	No results	2381259.01925	2547309.53141	2763949.36257	2618992.3549	2551280.82636	2374295.42463	2600877.05158	2728029.20239	2666837.89295	2444771.66098	2572194.04544	2344507.71422	0.99217755117999	-0.0113297794303	0.814414449189119	0.555555555555556	0.0356665584973061
Com_7428_pos	Kinetin	C10 H9 N5 O	215.08025	8.406	Full match	No results	No results	75714.4397783	65777.0842422	71762.7461326	65640.6639049	60994.5917186	81060.2020616	72427.5788496	81227.2205018	76301.1720619	75011.7111686	68042.5659815	70822.9073193	0.948441373202529	-0.0763694970061	0.293536522325256	0.694444444444444	0.222083249880577
Com_742_pos	Aceturic acid	C4 H7 N O3	117.04228	1.01	Full match	No results	No results	2007738.89736	1917563.64612	1912780.77131	1864594.5084	1343282.09061	1900049.21335	1930906.01419	1927241.79723	2112919.13922	1967438.8585	1917992.77021	2017872.45337	0.921818014359507	-0.117446133491	0.204736748216528	0.888888888888889	0.361544942723069
Com_743_pos	(3S)-2'-(Methylsulfanyl)-4'H-spiro[indole-3,5'-[1,3]thiazol]-2(1H)-one	C11 H10 N2 O S2	250.02262	0.946	Full match	No results	No results	2516260.2551	2372557.91821	2429047.52752	2542698.08846	2321716.48193	2455578.15848	2447830.62773	2471069.49626	2460380.84889	2190114.13215	2395174.23717	2364121.98343	1.02157678583787	0.0307976469337	0.374387777626255	0.611111111111111	0.0859121059615509
Com_7440_pos	Indole-3-acetic acid	C10 H9 N O2	175.06302	9.201	Full match	No results	No results	79570.3520654	81012.2974831	69271.1144081	85968.9635501	59869.8106437	57924.0158611	81345.6076034	61338.0533869	76562.870834	62845.4611834	75509.1683373	72760.6791933	1.00756273713564	0.0108696727349	0.985474303615789	0.5	0.109182639732723
Com_7442_pos	(5R,6R,7S,8R)-5-(Hydroxymethyl)-2-(2-phenylethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol	C16 H20 N2 O4	304.14113	5.967	Full match	No results	No results	70776.4130427	74577.9928506	65496.5829955	68975.3403753	75203.408123	76690.1036661	77521.0802227	52633.3814123	65984.0782464	82753.1279321	59108.6680054	61395.2900702	1.08093282216635	0.11227686522	0.274399267511363	0.638888888888889	0.352528205308432
Com_7446_pos	Pivagabine	C9 H17 N O3	187.12033	14.39	Full match	No results	No results	68194.0375226	46403.0900216	39769.5198324	22693.8025899	20366.0023819	27743.7974338	14771.7635628	65008.7110033	31978.6122019	21821.1765146	29193.5300785	25146.2250112	1.19822385998335	0.260897466989	0.489536217220578	0.611111111111111	0.937824859034791
Com_7451_pos	N1,N5,N10-Triferuloyl spermidine	C37 H43 N3 O9	673.3025	6.082	Full match	No results	No results	55086.3573058	69065.8467934	60093.321406	64598.0532056	75208.7197681	48789.9182025	62743.3644993	57959.7898135	62195.730527	70644.3729895	62398.7887598	54397.9703626	1.00675649299337	0.00971477685693	0.99862276729885	0.527777777777778	0.0281474426313446
Com_7462_pos	3-{[(4-Chlorophenyl)amino](phenyl)methyl}-1,3-dimethyl-1,3-dihydro-2H-indol-2-one	C23 H21 Cl N2 O	376.13316	6.147	Full match	No results	No results	66484.4019092	61368.749025	50732.6243969	64356.923221	67927.3849972	69279.7300892	63055.6154332	63607.6159011	63633.0619731	69387.804069	76946.0196123	68487.2452023	0.938369591425389	-0.0917718323848	0.27055332867074	0.638888888888889	0.268425368604035
Com_7463_pos	1-(2-Naphthyl)ethanethiol	C12 H12 S	188.06664	6.143	Full match	No results	No results	66484.4019092	61368.749025	50732.6243969	64356.923221	67927.3849972	69279.7300892	58949.6497102	63607.6159011	63633.0619731	64869.5079086	71935.5583412	68487.2452023	0.97105152497722	-0.0423802463521	0.56539247102431	0.472222222222222	0.142674488594876
Com_7469_pos	3-[(6aR,11bR)-3,9-Dihydroxy-6a-(4-hydroxy-2,5-dimethoxyphenyl)-6a,11b-dihydro-6H-[1]benzofuro[2,3-c]chromen-10-yl]-7-hydroxy-6,8-bis(3-methyl-2-buten-1-yl)-2,3-dihydro-4H-chromen-4-one	C42 H42 O10	706.27526	5.984	Full match	No results	No results	72040.7235991	67819.9296523	59401.9899166	63215.3585789	56752.5900423	72985.4931418	69045.0515823	65309.391401	75599.0886479	71092.7431626	62097.7673645	76388.3536326	0.934888673356432	-0.0971335159395	0.228449364234918	0.694444444444444	0.273587968532416
Com_7472_pos	N-[(Dihydroxyboryl)methyl]serinamide	C4 H11 B N2 O4	162.08084	9.168	Full match	Invalid mass	No results	65823.5491231	53456.742893	60891.7836026	68222.4968251	48815.4287847	60987.4602905	59352.3195562	38390.9735897	69998.452679	57781.0855624	63950.3645934	44753.1244214	1.07172128481103	0.0999297627899	0.456880149970493	0.611111111111111	0.330113522879613
Com_7478_pos	{[(2S)-6,7-Dichloro-2-cyclopentyl-2-methyl-1-oxo-2,3-dihydro-1H-inden-5-yl]oxy}acetic acid	C17 H18 Cl2 O4	356.05856	14.844	Full match	Invalid mass	No results	61649.2550515	67255.3046107	64757.5329695	61368.2535143	56056.1386108	60061.6925781	58792.5487488	61336.1800808	68345.7896778	45645.1606613	58832.0892097	59579.6801778	1.05280870360629	0.0742433210453	0.374213162093106	0.694444444444445	0.227675916022401
Com_747_pos	1-(sn-glycero-3-phospho)-1D-myo-inositol	C9 H19 O11 P	334.06539	1.297	Full match	Invalid mass	No results	1580588.56125	1966604.82993	1514299.65537	1862198.652	1890846.582	2593138.59084	1993947.00099	1929522.14426	1811281.00006	1831576.70798	1876516.41936	1883005.59125	1.00722488958429	0.0103858391189	0.923010164912216	0.527777777777778	0.191860590092475
Com_7493_pos	(2-Aminoethyl)phosphinic acid	C2 H8 N O2 P	109.02873	12.23	Full match	Invalid mass	No results	42896.6625127	50586.6960637	52339.6693351	44765.4122504	49996.4757607	48819.8571003	54839.468682	53107.7153385	56638.4304173	59758.0285861	51560.3896094	71504.0976284	0.833039724213977	-0.263542801505	0.0131678447448616	0.972222222222222	0.708277741273626
Com_7513_pos	7-(2-(2-(2-(2-(4-Nitrobenzo[c][1,2,5]oxadiazol-7-ylamino)ethoxy)ethoxy)ethoxy)ethoxy)-N4-(3-bromophenyl)quinazoline-4,6-diamine	C28 H29 Br N8 O7	668.13501	6.669	Full match	No results	No results	39362.2341197	60003.5516021	46821.9129801	58054.0746813	63062.770372	39820.3834015	58246.0251187	53258.6218651	51420.7427017	46554.307014	41362.8964568	57502.3470417	0.996043349890818	-0.00571956212058	0.884383648597427	0.527777777777778	0.0696261642168394
Com_7516_pos	patellamide D	C38 H48 N8 O6 S2	776.3112	12.982	Full match	No results	No results	26026.8804852	22241.328444	83599.5507854	22595.0629975	7600.00962946	45576.2573786	5539.78992535	5487.1309739	14212.4655013	11419.3451329	3749.14734769	5855.22804846	4.48822190079302	2.16614400555	0.00735280297403373	0.944444444444444	5.37746331241148
Com_752_pos	N-Acetyl-L-glutamic acid	C7 H11 N O5	189.06332	1.001	Full match	No results	No results	2009857.18638	2035632.90101	2067407.46202	2230327.67538	1990970.2032	2012628.37783	2134755.10157	2190507.43495	2429738.61837	1870660.02735	2217143.7364	2093283.72269	0.954447990281441	-0.0672615103617	0.28909865432064	0.722222222222222	0.175391541063929
Com_7530_pos	2-[(2-Isopropylphenyl)sulfanyl]-1H-isoindole-1,3(2H)-dione	C17 H15 N O2 S	297.08379	1.338	Full match	No results	No results	18206.0625857	12322.6668352	19034.1354477	18623.3313986	12938.5562951	19989.8660473	13742.547321	20487.1441628	12915.3115286	29437.752662	12903.2961022	11858.7295079	0.997728914385301	-0.00328021018434	0.828478632119533	0.555555555555556	0.150258459762596
Com_7548_pos	Dimethoxymethyl-benzene	C9 H12 O2	152.08359	1.487	Full match	No results	No results	60984.2552378	78480.1554942	76120.0579483	67139.9121154	62598.2266438	51229.484756	67795.6290048	78993.5200979	59445.4939268	74828.6775946	73385.6308807	67387.5071749	0.940061211012113	-0.0891733955987	0.397764534253072	0.638888888888889	0.289786897767989
Com_7565_pos	longipedumin A	C31 H32 O8	532.21219	8.541	Full match	No results	No results	60703.0405199	47824.5043645	53338.609756	64504.2577178	51688.6976822	67914.306329	79493.2482076	66845.5197401	66687.4466624	53713.8522575	28207.0254088	71601.8527931	0.943866899695486	-0.0833446639949	0.928239734382516	0.694444444444445	0.0709020783450752
Com_7573_pos	6-(2-Hydroxyethyl)-2,5,7-trimethyl-1-indanone	C14 H18 O2	218.13002	12.265	Full match	No results	No results	61929.2911501	56874.2135876	55276.9000096	46625.427606	58386.4071733	59433.3718741	72128.4569816	66913.8873359	69412.3160931	61728.8589691	81241.7211163	71615.1542366	0.800220535948296	-0.321530442047	0.00231751652294188	0.972222222222222	0.885042892322731
Com_7574_pos	6,7-Dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline	C17 H19 N O2	269.14063	11.005	Full match	No results	No results	4123.18877969	3908.79316317	3676.4899595	3814.18093697	3516.39233968	3623.35326919	72758.3014128	73075.1127301	76054.9052929	70819.0026327	74519.8352129	79233.6592292	0.0507601061730844	-4.30016110296	5.58151192445268e-15	1	11.7972708955242
Com_7576_pos	(4Z)-5-Methyl-2,3,6,7,8,9-hexahydro-1-benzoxacycloundecin-11-yl trifluoromethanesulfonate	C16 H19 F3 O4 S	364.09676	14.725	Full match	No results	No results	8696.05512743	7444.44944706	8604.35112497	8556.6929952	61322.3299217	9120.83449648	7296.52082022	6941.74777013	7565.26237497	7190.9379187	8237.40174727	7699.42728004	2.30896319348655	1.20724517571	0.229143379769966	0.916666666666667	1.82720351525001
Com_758_pos	N-Acetyl-5-aminosalicylic acid	C9 H9 N O4	195.05272	1.411	Partial match	Full match	No results	1824095.05803	1372276.88561	1957916.30592	1885078.75883	1773869.9134	1853068.92963	1992088.07918	1998833.10933	2100361.5227	2384751.48305	1951737.77462	933242.421454	0.938851539568064	-0.0910310520907	0.844734160313905	0.805555555555556	0.121622957296883
Com_7596_pos	(17beta)-4,4-Difluoro-17-hydroxy-17-methylandrost-5-en-3-one	C20 H28 F2 O2	338.20554	11.432	Full match	No results	No results	63508.1535329	59216.1382613	61099.9604302	60469.2401566	64297.7242474	64685.8510993	68539.3286347	68655.5896553	69407.1536768	69287.7159255	64365.8578	78869.8346403	0.890609340743215	-0.167135351989	0.0064381609561989	0.972222222222222	0.452819084243718
Com_759_pos	Benzyl {(10S)-2,2,12,15-tetramethyl-4,11,16-trioxo-20-[(3aR,4R,6aS)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-3-oxa-5,12,15-triazaicosan-10-yl}carbamate	C33 H52 N6 O7 S	676.36075	14.235	Full match	No results	No results	2074702.5251	1940494.54029	1626042.71844	1659878.14247	1943616.97494	1865207.73687	1750270.44384	1820663.65549	1694530.00576	1824900.71732	1531280.13172	1741475.73751	1.07206535257979	0.100392854461	0.18858627827722	0.722222222222222	0.269642504535683
Com_762_pos	2-Pyrrolidone	C4 H7 N O	85.0526	1.698	Full match	No results	No results	2194125.08813	2111138.3768	1353646.03916	2254345.98753	1871317.00032	1747155.89254	2115302.27736	2463596.44074	2234081.96032	1895263.59158	1535255.33602	1551847.89063	0.977650585347751	-0.0326091602399	0.851102918771149	0.555555555555556	0.118567218553979
Com_7630_pos	Dimethylsulfoniopropionate	C5 H10 O2 S	134.04048	0.999	Full match	No results	No results	30460.9679119	29603.8678312	35879.255608	29152.0320269	29626.3734011	28796.1941819	31129.5828367	29509.4404351	29545.1309049	27910.7709104	26672.3847247	30082.3128392	1.04958013736926	0.0698123232489	0.277092803452634	0.638888888888889	0.189427773223177
Com_763_pos	4-Acetamidobenzaldehyde	C9 H9 N O2	163.06299	1.425	Partial match	Full match	No results	226407.203311	1860300.69407	1876613.46435	2016466.8084	1905546.11311	1977485.29445	1742110.43454	1792569.60738	1807072.00409	1946825.76318	1992355.8258	1670564.58135	0.900590894766832	-0.151056203196	0.438423701193849	0.638888888888889	1.41120309761548
Com_7648_pos	Candimine	C18 H19 N O6	345.12026	5.63	Full match	No results	No results	82295.5943888	74246.6080452	66145.1901155	74955.6207216	77323.6710044	61312.181083	59522.0303734	64858.1427758	66911.0287819	56165.4371073	50249.6772049	58574.2113355	1.22453749668372	0.292236951486	0.00781777025051716	0.916666666666667	0.802716558007552
Com_764_pos	2-Octanone	C8 H16 O	128.11994	8.61	Full match	Invalid mass	No results	1281562.46922	1325617.7047	1272728.63138	1228525.25447	1278858.79445	1197269.49714	1304968.46051	1444060.63119	1320148.23686	1273903.9075	1243256.02208	1400151.48057	0.949674205962141	-0.0744954257133	0.0996563799847058	0.75	0.20543326135174
Com_7650_pos	Rehmaionoside C	C19 H32 O8	388.2085	8.136	Full match	No results	No results	73180.9133009	71711.4713841	51722.7753626	65576.4257787	64290.8172048	61483.0422315	60665.9503684	62451.4393241	63059.2565367	64354.8605706	76309.1649421	75883.4715903	0.963352835150422	-0.053863802227	0.566282187749396	0.444444444444444	0.15814867353754
Com_7660_pos	glyceraldehyde 3-phosphate	C3 H7 O6 P	169.99775	0.937	Full match	No results	No results	45002.7062013	49473.9187808	52390.6715881	63636.4935688	47790.1286803	65672.2013672	68285.1425978	62253.6302619	61367.2002878	60739.2453663	53663.8468709	60733.9746369	0.882637960298702	-0.180106299129	0.101878374824165	0.722222222222222	0.540544933722262
Com_7665_pos	D-Ribulose 5-phosphate	C5 H11 O8 P	230.01855	0.932	Full match	No results	No results	48102.5492516	61484.3936744	56175.6605146	52574.6241132	60106.3259101	50184.4348165	55569.0125399	60870.2475908	45366.421886	49353.7863184	41831.1072798	61374.5639892	1.04537032539378	0.0640141116509	0.524027117717667	0.611111111111111	0.200491749164434
Com_7671_pos	Diphosphoric acid, mono(3-methyl-3-buten-1-yl) ester, ion(2-)	C5 H10 O7 P2	243.99123	0.849	Full match	No results	No results	40842.0352561	52278.3123413	40546.7077523	48810.2245353	48606.0641703	52173.4184591	45231.0176933	70904.1939093	60337.0000393	45571.5183294	54440.5319502	60895.9136313	0.839577376027746	-0.252264803832	0.085834813894992	0.777777777777778	0.665215898473526
Com_767_pos	Trihexyphenidyl	C20 H31 N O	301.23692	14.605	No results	Invalid mass	No results	2683319.63246	1847953.90492	1386012.47889	710310.789611	662358.288668	565880.016039	524144.110891	1726314.09369	867912.57083	644261.934336	987105.493853	869143.06975	1.39811373980221	0.483481732082	0.456872234078429	0.611111111111111	1.21249752891907
Com_7689_pos	Myxochlin C	C27 H31 N3 O9	541.20553	7.272	Full match	No results	No results	73701.8971675	70213.1104682	64620.0407417	63263.7736556	58773.2746558	69443.6373107	60722.9825597	76096.2543523	64414.0725747	71519.4523222	62747.4691017	55866.4015869	1.02209974173528	0.0315359887271	0.678480688349044	0.583333333333333	0.116306482163768
Com_7711_pos	solandelactone A	C22 H36 O4	364.26026	14.691	Full match	Invalid mass	No results	75718.8077294	66177.9315026	66732.3110862	59617.8330396	66398.4712331	58810.6888002	68520.7219265	73927.9600831	78657.6719946	64760.0519888	61068.773505	67367.5528064	0.949682473013518	-0.0744828668989	0.350292283330766	0.694444444444444	0.241195618112327
Com_7716_pos	Tetralin	C10 H12	132.09358	0.536	Full match	No results	No results	50747.7830582	66338.7870048	51867.4950368	70768.1270916	45497.8947102	69694.2086918	64029.4265573	67587.4301835	69630.0734921	52654.6763507	63601.7923764	52965.2711272	0.958014332250717	-0.0618808555101	0.588399418767976	0.555555555555556	0.220185030940674
Com_7726_pos	5,6-Dihydroxy-3-methoxy-2-methyl-1,4-naphthoquinone	C12 H10 O5	234.05201	6.461	Full match	No results	No results	58659.9673246	52537.3495068	71502.6835982	68795.9708661	65160.6622782	65568.7559186	64957.6604373	63369.4462719	69256.8666717	77926.2362418	74095.2263858	69055.6742651	0.912970849484231	-0.131359298178	0.130133068194435	0.722222222222222	0.375618017755264
Com_772_pos	Neosaxitoxin	C10 H17 N7 O5	315.12822	1.787	Partial match	Full match	No results	2042740.33738	1970277.71448	1862453.08104	2298655.18846	1931353.5885	2128669.93907	1716018.19692	2195360.80991	2172256.61599	2157622.90669	2315480.46555	2018434.37933	0.972881206858387	-0.0396644386365	0.642015998232793	0.666666666666667	0.107495613568276
Com_7746_pos	(13Z,20R,21S,24R)-25-Chloro-8,20-dihydroxy-4,24-dimethoxy-10-oxo-2-oxa-11-azatetracyclo[12.7.3.1~3,7~.0~17,21~]pentacosa-3(25),4,6,13,17-pentaene-15,22-diyn-21-yl 4-deoxy-4-[(2-hydroxy-3,6-dimethylbenzoyl)amino]-3-C-methyl-beta-D-ribopyranoside	C40 H43 Cl N2 O12	778.24669	6.895	Full match	No results	No results	62534.0403527	49239.4328667	49460.6115388	59434.7630202	47541.0014383	61537.0404804	55348.9888518	53346.041016	56741.2864621	56038.5165861	48071.6800081	69750.2328998	0.971853970766473	-0.0411885418363	0.695642257800622	0.527777777777778	0.115741876282299
Com_7749_pos	Benzyl 2-{[3-(ethoxycarbonyl)-2-oxiranyl]carbonyl}-2-isobutylhydrazinecarboxylate	C18 H24 N2 O6	364.16214	5.907	Full match	No results	No results	47748.9211819	60324.454712	47578.6431555	61555.4790109	53743.0491186	59066.6644138	59045.2834516	65811.4716243	34231.0357589	63416.3936016	59240.7344538	56951.9234176	0.974373452507088	-0.037453268353	0.928393878547654	0.611111111111111	0.113207277012323
Com_774_pos	3,4-dihydroxyphenylacetic acid	C8 H8 O4	168.04191	1.046	Full match	Invalid mass	No results	1987794.82247	1907545.89208	1599114.79146	1621034.45147	1341710.44458	1914833.29435	2185271.70533	1862519.19278	689469.196601	1612713.44939	813317.87311	2096644.55643	1.12009777669464	0.163624674957	0.391951654857303	0.527777777777778	0.78156464740869
Com_7757_pos	3-(4-Fluorophenyl)-2,2,4-trimethyl-2H-chromen-7-yl acetate	C20 H19 F O3	326.13344	7.96	Full match	No results	No results	59192.4284592	62407.3045429	66287.3438586	53149.1007942	59800.9718879	74077.8487213	68339.2851425	69188.006866	67847.8693329	68451.7599248	65991.6580023	75914.2179562	0.901817226754573	-0.149093025901	0.0693758028317823	0.833333333333333	0.427108846194863
Com_775_pos	Phenacetin	C10 H13 N O2	179.09428	1.276	Full match	Full match	No results	1877873.41022	1209813.59074	971690.786096	1681472.51839	1504200.29584	1545570.57373	1669587.82593	1643882.92442	1680794.77703	2019640.11919	1756063.5754	1289600.88195	0.873856544982025	-0.194531633045	0.227590901933081	0.694444444444444	0.589363136873586
Com_7763_pos	Coibamide A	C65 H110 N10 O16	1286.80903	15.304	Full match	No results	No results	57208.623911	54764.8905847	51163.0139043	58711.2657847	75103.472832	65639.9351354	50188.7260737	57147.3802695	44907.1982023	58274.1257785	53071.1086295	34016.070643	1.21836554428277	0.284947047697	0.0695321947404155	0.833333333333333	0.817160297804856
Com_7768_pos	8-Cyclopropyl-7-(1-naphthylmethyl)-5-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid	C22 H19 N O3 S	377.10978	6.248	Full match	No results	No results	66375.3447859	72549.7545077	53579.849213	62092.0759795	68110.2896243	65498.0882309	50288.4896925	63214.1502657	79414.9859909	64160.7037311	58869.9003054	55831.1568987	1.04418215758183	0.062373412019	0.535047764908064	0.666666666666667	0.194320022172473
Com_7771_pos	3-Methoxy-N-(2-{4-[1-(3-methoxy[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-piperidinyl]phenoxy}ethyl)-N-methyl[1,2,4]triazolo[4,3-b]pyridazin-6-amine	C26 H30 N10 O3	530.24882	11.103	Full match	No results	No results	19225.3946709	27841.1182013	21875.9753449	34134.2750983	29133.3309251	34991.8535111	22438.0531473	30876.511633	27449.2171205	29399.7868603	26449.2139111	33321.1179886	0.98392343788628	-0.0233820355008	0.78632834304231	0.5	0.307400949771094
Com_7787_pos	3-[2-(4-Aminophenyl)ethyl]-8-[4-(4-fluorophenyl)-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one	C31 H35 F N4 O2	514.2741	12.514	Full match	No results	No results	46023.9453301	44229.7178355	36087.9152812	32239.774793	26555.9209015	29903.3977436	25551.4216304	24326.9713525	34325.8939061	29777.0089132	21770.1044082	27726.994692	1.31540728677501	0.3955095673	0.0395667738592445	0.861111111111111	1.06825466991613
Com_778_pos	5'-Phosphoribosyl-N-formylglycinamide	C8 H15 N2 O9 P	314.0504	0.96	Full match	No results	No results	1252842.42144	1461621.23697	2053951.01827	1826251.19739	2443125.11302	1209328.15068	1328386.18315	1964497.66666	1610521.54964	1951819.04554	1756465.34532	1179814.06862	1.04653169578486	0.0656160064423	0.84138355729409	0.444444444444444	0.118797204087315
Com_7795_pos	Taprenepag isopropyl	C27 H28 N4 O5 S	520.17606	9.201	Full match	No results	No results	33192.082866	36896.8393356	40946.8319145	39677.7442832	46728.9790012	50287.9764889	50165.6105673	49899.1112646	49632.3227483	48621.0116295	48897.3230742	45820.2091709	0.845393746185241	-0.242304654841	0.034901341252953	0.805555555555556	0.714260725587179
Com_77_pos	2-Acetamido-2-deoxy-D-glucono-1,5-lactone	C8 H13 N O6	219.07357	1.005	Full match	Invalid mass	No results	57343586.4568	53367136.8942	50483393.1017	54849861.4322	48589274.9303	38260813.3366	52385101.852	53900926.1163	53812498.4108	53093728.3813	54640318.1087	50865783.9059	0.950409877279795	-0.0733782652422	0.368056561829666	0.583333333333333	0.277666228130773
Com_7801_pos	(7E)-11,12-Dimethoxy-8-methyl-10-methylene-5,6,9,10-tetrahydrodibenzo[a,c][10]annulen-3-yl trifluoromethanesulfonate	C23 H23 F3 O5 S	468.12276	8.05	Full match	No results	No results	61481.5188573	52819.4793909	54568.8479921	55330.3088394	55645.9042597	61694.3681439	61043.123908	59328.3477629	57530.9713638	67816.6163897	59189.4926401	65642.5523504	0.921709376693377	-0.117616167332	0.0546680479947339	0.777777777777778	0.322379086264008
Com_7805_pos	Kynurenine	C10 H12 N2 O3	208.08431	3.586	Full match	No results	No results	63446.8430905	74493.969139	21562.6669409	25032.300997	60927.0659294	64935.6544922	24411.8915167	73821.9596218	78986.2920725	25234.4612237	48663.8389347	65391.9739203	0.980689682339568	-0.0281313953172	0.947925345582108	0.416666666666667	0.0901390866284109
Com_7806_pos	20-hydroxy-leukotriene E4	C23 H37 N O6 S	455.23571	8.099	Full match	No results	No results	74624.2130414	80307.4970555	72348.4187229	53409.4387366	57078.821783	57920.499432	59181.2945846	42828.2667976	50250.1251212	49690.3185181	48847.2971707	45846.9792638	1.33388342033518	0.415632582374	0.0083157743999414	0.916666666666667	1.12003704016317
Com_7821_pos	(3R)-3-Methyl-4-{[(2-methyl-2-propanyl)(diphenyl)silyl]oxy}butanal	C21 H28 O2 Si	340.18686	11.023	Full match	No results	No results	49368.2858865	40954.6544002	47194.6696312	53940.4773428	53385.8193797	41462.3779971	51264.142035	58904.6459186	72837.7545597	55330.901875	52531.4837258	49816.1918112	0.840383884979411	-0.250879597421	0.0461509700149965	0.833333333333333	0.679633692349211
Com_784_pos	1-[(4-Chlorophenyl)sulfonyl]-4-(4-fluorophenyl)piperazine	C16 H16 Cl F N2 O2 S	354.06129	14.15	Full match	Invalid mass	No results	309442.442706	334188.592352	293896.108153	272587.318694	290367.538842	329097.921573	262235.390543	306965.947505	275077.369073	299932.360549	318265.1449	261108.847759	1.06149673980741	0.0860999402768	0.231353648007699	0.694444444444444	0.237775685428091
Com_7850_pos	2,6-Dimethyl-1-hepten-4-yl 4-methylbenzenesulfonate	C16 H24 O3 S	296.14588	7.177	Full match	No results	No results	37523.8177284	44016.3965003	46314.9694299	49128.6832453	38948.2307703	51439.5318376	50935.3403105	43459.8994839	64145.6675198	52878.940127	46359.5252832	51933.1391612	0.863289725959022	-0.212083275857	0.0797462709497604	0.805555555555556	0.583181292990588
Com_7859_pos	Cyclododecyne	C12 H20	164.15597	13.959	Full match	No results	No results	79969.2032534	71842.0718652	62440.6814602	59098.4294158	5362.43073643	60081.4253332	41945.5023275	47559.316355	52115.303982	49280.2365495	38707.0307441	54152.0146703	1.19394894596675	0.255741147344	0.865895814522945	0.833333333333333	0.523097777438709
Com_7860_pos	Luciduline	C13 H21 N O	207.16179	10.783	Full match	No results	No results	74530.6077192	67710.1464819	73312.4375852	65188.8089596	64922.1617921	74323.1799999	75730.8327217	68708.3219248	77694.074639	67137.9645864	63725.7472453	69564.6864804	0.993907906228174	-0.00881591451143	0.893822699410516	0.444444444444444	0.0391290765792784
Com_788_pos	4-Methylene-L-glutamic acid	C6 H9 N O4	159.05281	1.308	Full match	No results	No results	1460310.90805	1358748.00314	1341702.67094	1421294.63739	1384102.66934	1554273.64044	1757297.36025	1681398.65581	1542715.78585	1410115.56383	1349867.82168	1593074.00146	0.912792399534646	-0.131641315968	0.0982313804633587	0.75	0.349047519341362
Com_7893_pos	2-[4-(Difluoromethyl)phenyl]-2,3-dihydro-4H-chromen-4-one	C16 H12 F2 O2	274.08061	1.33	Full match	No results	No results	44139.7100183	30969.2324027	33126.640626	39763.9173613	28683.8408064	47197.8259683	33763.1383115	30347.3470965	34659.05129	53944.5643256	40418.2288378	20607.8052972	1.04744561435256	0.0668753380146	0.657858759136659	0.527777777777778	0.279822196074669
Com_789_pos	3,4,5-Trihydroxy-1-cyclohexenecarboxylic acid	C7 H10 O5	174.05246	1.091	Full match	Invalid mass	No results	2284186.61171	2072811.26974	621202.375562	2513527.01781	549822.290697	2330245.17108	2010098.31806	2202656.24776	1933663.22778	2426098.60033	2178680.91875	2244530.39749	0.79809264766931	-0.325371861504	0.231943920036867	0.5	1.56381434343192
Com_78_pos	Glutaric anhydride	C5 H6 O3	114.03153	1.089	Full match	Invalid mass	No results	38041073.2271	44158846.2034	45562472.4111	47507208.4078	40211977.2614	40281130.3466	45012544.5557	46230515.0168	46800004.0932	41399587.6105	43641099.5388	40908723.5705	0.968825753282337	-0.0456908796911	0.446773411651184	0.638888888888889	0.13225076208752
Com_7901_pos	2-{4-[3,5-Bis(trifluoromethyl)phenyl]-4-oxobutyl}-1H-isoindole-1,3(2H)-dione	C20 H13 F6 N O3	429.08117	14.044	Full match	No results	No results	32394.9961594	37376.7126649	45743.1083002	26517.2019703	29108.1841362	31262.5606497	31389.7629208	29903.8101421	27808.9167606	39814.6586765	32949.7082835	22525.4549974	1.09767463689701	0.134450486678	0.426930623117507	0.583333333333333	0.380554562600598
Com_7909_pos	Perphenazine	C21 H26 Cl N3 O S	403.1465	7.385	Full match	No results	No results	72314.6526517	69136.3086027	67484.1150478	59754.3622022	52100.543196	51518.845997	51194.8313387	42410.5455107	48791.0940473	51672.9337721	49690.2846419	41702.8204796	1.30423020511834	0.383198537108	0.00587217775555842	0.972222222222222	1.0389074958255
Com_7918_pos	Bis(pinacolato)diboron	C12 H24 B2 O4	254.18707	11.924	Full match	No results	No results	59372.1184194	52525.0018916	61023.2831948	57989.3330849	51482.0050502	56982.8098786	61665.7201211	58981.0296975	63194.8027929	59691.9789274	53416.4443142	63369.4515739	0.941871366589737	-0.086398053579	0.144867998345701	0.805555555555556	0.240019007282416
Com_7930_pos	S-{3-[(3-Ethynyl-5-formylphenoxy)methyl]benzyl} ethanethioate	C19 H16 O3 S	324.08321	5.667	Full match	No results	No results	64333.9407377	63134.7998551	76615.2507056	67580.0378497	56686.420326	56788.3936452	63482.9150415	64048.8410572	57423.5333258	63980.0189693	55088.1323038	60346.7892235	1.05699865546836	0.0799735415736	0.360103497481451	0.638888888888889	0.215000625182544
Com_793_pos	2-((4-Nitrophenoxy)methyl)oxirane	C9 H9 N O4	195.05269	1.019	Full match	No results	No results	1642538.09285	1831395.59372	1720888.71497	1682545.62462	1782046.84591	1918181.86918	1887225.4324	1839834.15666	2207841.81674	1445090.38605	1857975.92449	1824228.90537	0.956193159728426	-0.0646260097008	0.541806443489957	0.694444444444445	0.156959667535666
Com_7948_pos	4-{[(3S,4S,5R)-4-[(beta-D-erythro-Hexopyranosyloxy)methyl]-5-(4-hydroxy-3-methoxyphenyl)tetrahydro-3-furanyl]methyl}-2-methoxyphenyl alpha-D-allopyranoside	C32 H44 O16	684.26091	8.104	Full match	No results	No results	53806.9094112	57681.2345209	48455.9503059	63446.7503297	63108.3581494	72234.871402	62625.4152647	70435.1284708	61229.6341337	56643.2923145	61674.116607	52917.2771912	0.981421811395199	-0.0270547602634	0.748964384737195	0.472222222222222	0.155224407250359
Com_7952_pos	N-{4-[(3-{[5-Chloro-4-(1H-indol-3-yl)-2-pyrimidinyl]amino}-1-piperidinyl)carbonyl]phenyl}-4-(dimethylamino)butanamide	C30 H34 Cl N7 O2	559.24857	7.63	Full match	No results	No results	74570.545847	77891.6865001	52587.6797237	54768.0191361	57620.4255895	58561.7869826	58677.9108239	51942.5209723	53374.6245718	53938.3430898	50097.0975665	47659.6716686	1.19104166384342	0.252223881018	0.0608451506035538	0.833333333333333	0.663029590827146
Com_797_pos	E3040	C16 H17 N3 O S	299.11059	0.982	Full match	No results	No results	2045589.957	2107751.8474	2062839.83108	1893871.52376	1950755.61634	1903447.65542	2071962.50235	1913249.76366	2033420.46719	2080114.8505	2030188.44462	2073947.30085	0.980445039771905	-0.0284913345065	0.392453675649769	0.638888888888889	0.0917036625689955
Com_7987_pos	Zeaxanthin	C40 H56 O2	568.4261	15.472	Full match	No results	No results	64024.412208	50834.4162287	46205.1949132	42985.2209493	41426.1166986	32065.9299069	67697.1238114	44341.0591811	37692.1754318	54992.583199	31625.4643563	43540.2460049	0.991613232393824	-0.0121505715652	0.997993802943297	0.5	0.29910687364132
Com_7991_pos	Varespladib methyl	C22 H22 N2 O5	394.15468	13.929	Full match	No results	No results	53733.5462626	53780.1946597	75811.6100214	43230.8665318	52507.2550027	60776.914482	43597.2202441	48301.0261458	36493.1488471	43839.9831245	33886.3374872	51840.4812593	1.31742426009404	0.397720022411	0.0227957344996186	0.888888888888889	1.07461992587273
Com_7992_pos	Daidzin	C21 H20 O9	416.10939	9.948	Full match	No results	No results	61658.0935191	59716.2392755	54674.4941079	64847.9260696	68309.7945904	72246.4792254	46407.6611387	56411.1694768	53371.4814532	62661.4827744	57623.8567593	61041.8610055	1.13017254672364	0.176543049896	0.067617417120549	0.805555555555556	0.50102444061719
Com_7995_pos	Ilepcimide	C15 H17 N O3	259.11979	6.313	Full match	No results	No results	45583.6487045	60542.7714063	58813.310235	59458.9413425	63756.9028834	48778.8481575	63218.3181257	60451.5051237	59274.2199407	59388.478845	55948.7633975	62811.587477	0.933096297399234	-0.0999021171209	0.237289131789788	0.611111111111111	0.300469382127827
Com_79_pos	Furfural	C5 H4 O2	96.02099	1.389	Full match	No results	No results	26389096.9207	39207627.25	25015664.9326	28776974.3257	31802938.8143	32023583.0741	43613135.2283	24268434.8483	28118256.3218	43752714.9974	27118497.1088	41244826.0541	0.880355208411914	-0.183842350664	0.420737796750116	0.611111111111111	0.434527500736285
Com_8003_pos	Cinnamaldehyde	C9 H8 O	132.05722	6.232	Full match	No results	No results	63237.4944956	56881.4310884	67082.3392806	65288.906751	68466.9980375	66233.7968349	70455.5130053	75538.9506191	64071.7653761	64953.8056872	65402.5898291	70195.0850767	0.942947557891033	-0.0847505573638	0.14907696639676	0.694444444444444	0.234095054848946
Com_8009_pos	(2S,3S,4S)-4-Amino-2-dodecyltetrahydro-3-furanol	C16 H33 N O2	271.2501	14.148	Full match	No results	No results	71299.0031024	50958.618996	42882.343044	42357.5044273	47085.2640703	44267.1894575	45810.9844367	45857.8877529	49050.822187	49167.6694051	45577.8325471	57015.8546757	1.02177533235444	0.031078011804	0.935934590196544	0.611111111111111	0.176037493922227
Com_800_pos	oleoyl-lysophosphatidylcholine	C26 H52 N O7 P	521.34714	14.829	Full match	Invalid mass	No results	211003.651152	198124.271213	158605.482742	181509.771543	159685.825023	161461.848639	184410.642732	197765.49807	152432.994685	157069.665375	150031.892534	175042.49674	1.05275386465109	0.0741681716388	0.476097800779964	0.694444444444444	0.226197780966669
Com_8015_pos	(3S)-3-{[(3S)-3-Aminobutanoyl]amino}-5-methylhexanoic acid	C11 H22 N2 O3	230.16234	5.751	Full match	No results	No results	6786.48980641	8168.97706692	9356.68226208	8087.03243803	7450.41607758	7995.41439583	8473.85275939	7975.53883193	7052.39726632	6709.62709898	7332.73484627	8600.68324795	1.03684438423024	0.0521993821491	0.565556718781193	0.611111111111111	0.14802926415353
Com_802_pos	L-3-hydroxykynurenine	C10 H12 N2 O4	224.07955	5.597	Full match	Invalid mass	No results	1713138.78906	1573666.80296	1409801.50014	1013856.5523	1759951.24363	2309561.11806	1159351.17978	1804268.94159	1590831.70119	1539399.0162	1519577.26536	1849886.10536	1.03346203979498	0.0474853979503	0.917115724814164	0.5	0.0902617779137702
Com_8037_pos	(1aR,3S,3aS,5bR,6S,8R,8aR,10aR,11S,11aS,11bS)-6,8-Diacetoxy-3-(3-furyl)-3a,5b,8a,11a-tetramethyl-2-oxohexadecahydro-1aH-oxireno[2',3']cyclopenta[1',2':7,8]phenanthro[10,1-bc]furan-11-yl 2-methylbutanoate	C35 H46 O10	626.30742	10.047	Full match	No results	No results	64722.8202876	58894.05307	49797.210354	48062.2468298	51363.1151238	61134.2643405	48607.184033	59474.3853167	50365.4090998	73092.3989746	42861.9887276	66772.1717855	0.978896874666683	-0.0307712128352	0.918762678057981	0.472222222222222	0.0626453553428191
Com_8039_pos	Coenzyme B	C11 H22 N O7 P S	343.08413	1.275	Full match	No results	No results	48332.5270987	52995.8594789	71040.4344581	56712.7400836	68650.0979623	53635.8518266	45493.2677149	73131.2042422	75177.2337619	58583.1676123	57285.7731247	62398.3227703	0.944361233990709	-0.0825892747071	0.596374642628949	0.666666666666667	0.212806015179238
Com_8044_pos	trimetozine	C14 H19 N O5	281.12521	7.61	Full match	No results	No results	61096.6016694	50607.2517222	51595.552428	56570.1462541	65874.3369029	45120.8545303	55673.980959	62333.7214779	65827.7542875	50703.7452047	53759.3816825	45919.3560711	0.989967037140545	-0.0145476062058	0.893979108242456	0.527777777777778	0.10098524407402
Com_804_pos	1-(4,5-Dimethoxy-2-nitrophenyl)-1,3-propanediol	C11 H15 N O6	257.08916	1.088	Full match	No results	No results	2088311.13678	1559493.8799	2073064.32151	1797318.22633	1597410.93566	2065240.76877	2007467.38435	1941063.3817	2010782.16328	1845984.31606	1966912.71771	1796423.87684	0.966478792884674	-0.04919001867	0.510690812490387	0.472222222222222	0.163879055617503
Com_8057_pos	[1-{[N~2~-(8-Isoquinolinylcarbonyl)lysyl]amino}-3-(methylsulfanyl)propyl]boronic acid	C20 H29 B N4 O4 S	432.19814	10.677	Full match	No results	No results	67922.6798627	62014.1460123	53852.6493431	62519.4049435	49140.522834	55729.4331974	61028.1061828	63717.127584	74803.1189821	69832.0929639	69476.3106671	66640.1450108	0.866045671344443	-0.207484986697	0.0302415593391644	0.861111111111111	0.591185551034156
Com_805_pos	L-(+)-Leucine	C6 H13 N O2	131.09444	1.032	Full match	No results	No results	2151061.64077	2200326.52657	2319859.77353	2247568.10704	2120861.1874	2251854.00433	2184626.48989	2301517.8876	2203307.30603	2188239.59063	2288238.392	2084793.30933	1.00307970095183	0.00443624164275	0.877024569595657	0.527777777777778	0.0134371628393301
Com_8062_pos	(1S,2E,4R,6S,8R,10R,11R,12S,13S)-10-Acetoxy-1-hydroxy-2,5,5,13-tetramethyl-9-methylene-15-oxotricyclo[9.3.1.0~4,6~]pentadec-2-ene-8,12-diyl dibenzoate	C36 H40 O8	600.27418	10.118	Full match	No results	No results	60940.3566253	41606.4378336	50388.0126498	60193.4294312	56010.3822577	68982.0465019	70597.1759475	74765.3657498	53248.184283	51822.4802389	56432.6860039	48974.047432	0.950204368928416	-0.0736902547805	0.627710790957426	0.444444444444444	0.211584632373218
Com_8068_pos	Neostanox	C60 H78 O Sn2	1054.41367	5.787	Full match	No results	No results	37853.9233283	75866.3354943	68272.041968	53269.1379845	48789.8383434	51097.7663465	41460.3990315	44040.3797905	46102.4755631	38029.0379583	42766.8518594	61049.2023844	1.2256393123157	0.293534477484	0.154541094477684	0.75	0.752552150711329
Com_8069_pos	Butoctamide semisuccinate	C16 H29 N O5	315.20325	11.853	Full match	No results	No results	20658.3611986	30227.1650929	29290.4770403	28356.948434	28302.4722474	32179.9870695	73610.2092002	64110.2353809	64080.2149946	68452.3881375	59699.2546003	56110.97682	0.437791989598303	-1.19168253752	2.60160047325875e-06	1	3.28785374341878
Com_8072_pos	1-(14-{[2-(2,6-Dioxo-3-piperidinyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]amino}-2-oxo-6,9,12-trioxa-3-azatetradec-1-yl)-N-[5-({[5-(2-methyl-2-propanyl)-1,3-oxazol-2-yl]methyl}sulfanyl)-1,3-thiazol-2-yl]-4-piperidinecarboxamide	C40 H52 N8 O10 S2	868.32688	7.048	Full match	No results	No results	45738.8456514	61121.0086831	61737.0735903	61361.8182557	51747.704335	58238.6069446	52191.7767582	67146.0027699	60494.0071314	61412.4195687	57103.8293284	70099.7829532	0.922640983016318	-0.116158717635	0.24555520848644	0.666666666666667	0.329185694367606
Com_8086_pos	1-{[(1s,3R,5S)-Adamantan-1-ylcarbonyl]oxy}-2,5-pyrrolidinedione	C15 H19 N O4	277.13036	10.672	Full match	No results	No results	48419.1618039	53575.7895835	67561.0111366	73183.2266531	60570.2048147	61185.2177757	52733.7592506	60452.0310123	35550.6319437	52154.5824556	57496.9076242	61232.1564147	1.14039964151427	0.189539490876	0.212267643616863	0.722222222222222	0.567139893056381
Com_8087_pos	(5E)-5-Methyl-3,4,7,8,9,10-hexahydro-2H-1-benzoxacyclododecin-12-yl trifluoromethanesulfonate	C17 H21 F3 O4 S	378.11256	1.168	Full match	No results	No results	48888.9666548	39606.9398169	47112.624344	52410.6361748	59592.117653	38364.8915975	58354.2452664	56910.5931957	36148.367913	47486.7348022	40951.5191372	52304.3600519	0.978848122492819	-0.0308430654203	0.861962250393386	0.527777777777778	0.0762036129301213
Com_810_pos	N-Butyl-N-ethyl-2,4,6-triisopropylbenzenecarbothioamide	C22 H37 N S	347.26574	11.891	Full match	Invalid mass	No results	1846518.9118	1697430.65454	1658430.09589	1978289.52014	1936661.9256	1975867.1998	2016138.34072	2151050.69998	2216167.46035	2030878.56853	1821307.68847	2191233.23577	0.892685143217098	-0.163776679247	0.0260826967688138	0.888888888888889	0.451890034509024
Com_8112_pos	Dipropyl phthalate	C14 H18 O4	250.11976	8.342	Full match	No results	No results	65521.5911099	67368.4264003	58883.4108228	65953.9514931	51783.0717795	70043.5204127	72609.6404766	61982.6406027	63318.1928109	48915.5353351	56420.7257129	62499.9516741	1.03775095144098	0.0534602546479	0.591396786365133	0.638888888888889	0.154958220451714
Com_8116_pos	menaquinol-7	C46 H66 O2	650.50669	10.29	Full match	No results	No results	42046.1007916	40772.7814667	33245.232348	30475.5901623	25470.6037765	52671.2216278	47300.0420478	57158.1057219	40295.9990731	56791.1530788	40280.5377735	38891.5603072	0.800383345570406	-0.321236947025	0.0976117740766878	0.722222222222222	0.941158869817606
Com_8119_pos	diclobutrazol	C15 H19 Cl2 N3 O	327.09108	8.442	Full match	No results	No results	50504.6800891	57898.0668705	69799.7440472	62794.2925052	45445.4855606	69039.4188987	66183.5584856	43377.727436	63656.57575	43774.79905	55818.5104379	48898.6250021	1.10497626187527	0.144015376637	0.346207210741314	0.694444444444444	0.410971530520557
Com_811_pos	Tri-2,5-cyclohexadien-1-yl(octyl)silane	C26 H38 Si	378.27315	15.148	Full match	No results	No results	496615.156722	539403.986304	466080.175673	563589.270764	694402.37484	555034.115222	486590.748798	442966.49879	376112.08833	438391.628398	435254.586293	477910.255519	1.24758877167299	0.319142473595	0.0107283966267831	0.944444444444444	0.866682672314945
Com_8131_pos	2-Methyl-2-propanyl 8-nonen-1-ylcarbamate	C14 H27 N O2	241.20355	14.422	Full match	No results	No results	46178.4562954	62526.3020982	51761.2207101	51247.4787805	46227.314067	52605.574004	62143.1784324	52004.5214596	51070.9710359	57182.135773	57134.7646115	46866.4533947	0.951422854174608	-0.0718414141231	0.425689012996384	0.638888888888889	0.201184602325067
Com_814_pos	noradrenaline	C8 H11 N O3	169.07353	1.08	Full match	No results	No results	1881032.43164	1171645.57664	692174.127722	1172017.9343	1466099.57597	2236456.47156	1563388.57847	2178370.20068	2337093.1377	1231007.56674	1358587.99155	1836382.25293	0.820520307416311	-0.285389054815	0.264579300403989	0.694444444444444	0.944084173462782
Com_8155_pos	rolitetracycline	C27 H33 N3 O8	527.22558	7.621	Full match	No results	No results	47185.4480183	46475.7389214	43698.7156524	50007.6212727	51698.7202307	54262.8776451	56503.1264413	46357.5057631	46292.8699387	64013.2381343	50217.0491906	50566.421753	0.934317325667017	-0.0980154738448	0.321003022380998	0.611111111111111	0.262482552478649
Com_816_pos	3,5-di-tert-Butyl-4-hydroxybenzaldehyde	C15 H22 O2	234.16119	13.102	Partial match	Full match	No results	1135156.60435	1165464.80464	1418867.06752	1711490.89772	1509323.62872	1477109.27955	1765003.80001	425046.87889	1828442.3305	1760695.24853	1840675.43882	1783505.1223	0.895148583925308	-0.159800922566	0.948051411607493	0.833333333333333	0.239600126810255
Com_8170_pos	2-Amino-6-(1,2-dihydroxypropyl)-4(1H)-pteridinon	C9 H11 N5 O3	237.08603	5.355	Full match	No results	No results	64536.6242019	65249.4838197	67927.5701645	65581.8570868	68641.501243	62494.3757504	60353.1022113	48312.7348655	54857.3247422	60843.2021351	56489.1197872	50748.5936021	1.18946490473287	0.250312705546	0.00406994036341386	1	0.698248666005833
Com_8182_pos	3,4-Bis(4-methoxyphenyl)-2,2-dimethyl-2H-chromen-7-yl acetate	C27 H26 O5	430.18008	10.059	Full match	No results	No results	39611.2849743	49564.47904	50549.6818178	48193.1316501	48192.9541815	44743.8465323	53147.6303984	72433.6040004	39882.6598493	54782.6783918	52788.8907234	49313.9703109	0.871276164486337	-0.198798019019	0.190444359174026	0.805555555555556	0.496204061424441
Com_8186_pos	tert-Butyl (6-((2-(3-(3-methyloxiran-2-yl)propoxy)ethyl)amino)-6-oxohexyl)carbamate	C19 H36 N2 O5	372.26256	15.074	Full match	No results	No results	37628.5375676	37198.2061107	43007.2412752	49821.9500012	42834.3394775	42677.496079	32474.5404252	45413.1901275	47933.0209133	40778.1057257	47921.0406291	51203.6418203	0.952748751025752	-0.0698322831017	0.610713309957948	0.638888888888889	0.193609600147243
Com_8197_pos	N(2)-phenylacetyl-L-glutamine	C13 H16 N2 O4	264.11159	11.177	Full match	No results	No results	51084.2955749	58395.229361	56464.5931653	54667.3449842	56304.9576884	64117.6443363	58380.5435693	55632.9498957	48709.4878765	57153.4589099	43832.6793594	68812.8555452	1.0255985787108	0.0364661677632	0.654423019170881	0.444444444444444	0.155181149423093
Com_819_pos	N-NITROSOMETHYLVINYLAMINE	C3 H6 N2 O	86.04788	0.986	Full match	No results	No results	1956008.11402	1869513.16977	1923842.52616	1782357.91875	1886796.49926	1534511.73972	1881869.82887	1888815.07182	2013938.5444	1735453.97189	1734208.72939	1714645.61893	0.998550287488313	-0.00209301054995	0.949996137912799	0.555555555555556	0.107120803959557
Com_81_pos	Methyl 2-[(2-methoxy-2-oxoethyl)amino]acetate	C6 H11 N O4	72.02101	1.098	No match	Invalid mass	No results	24071187.5887	25896518.1458	25792328.2399	30918347.3753	27297608.2207	27161902.0962	22456315.7397	26619922.5419	30849691.6206	42977311.271	26702830.1844	22411008.4244	0.936755186582708	-0.0942560344638	0.702585718891698	0.472222222222222	0.173622560076943
Com_8206_pos	Bibenzyl	C14 H14	182.10916	11.478	Full match	No results	No results	61527.5024717	67422.2487354	65722.5770127	68983.7504361	68088.0174967	56872.5871143	57289.6121535	58793.9474057	61149.4285465	57377.0015924	46685.2446149	59561.2899165	1.14011807209899	0.189183239487	0.0257026463480675	0.861111111111111	0.524553761644851
Com_8210_pos	Prenyl caffeate	C14 H16 O4	248.104	9.389	Full match	No results	No results	58665.008532	63412.6167362	64756.9614973	65958.2224658	54987.9923778	61718.0486663	69949.2373691	55359.7828894	59594.6497166	64574.0013455	51392.020508	40706.1130271	1.08174772633997	0.11336408845	0.311131773910924	0.638888888888889	0.361516084602926
Com_8221_pos	2-Methyl-2-propanyl [2-(2-{2-[(6-bromo-4-quinazolinyl)amino]ethoxy}ethoxy)ethyl]carbamate	C19 H27 Br N4 O4	454.12287	8.574	Full match	No results	No results	61179.1096867	55081.5349932	68693.1410879	72357.6345425	40051.5693846	58423.4539749	55120.6310191	68575.4325882	64446.9770353	60975.8121226	61196.224307	66162.1861004	0.945040985135631	-0.0815511964852	0.462351294212784	0.583333333333333	0.286640870649346
Com_8245_pos	Trimethylolpropane diallyl ether	C12 H22 O3	214.15627	10.415	Full match	No results	No results	45275.1732728	64836.6074061	52851.4748646	54241.7895408	59286.5675141	51922.5794643	60493.3064803	60781.1427334	46182.448731	43384.7604999	49704.5498066	47724.4409558	1.0653436936261	0.0913189375857	0.412062300405971	0.638888888888889	0.262000549565246
Com_8253_pos	norhaman	C11 H8 N2	168.06847	7.277	Full match	No results	No results	55010.2654268	52978.4892418	52375.37612	49594.8331089	66564.6609375	59184.5430893	58842.4680245	57604.8036154	64550.9716973	69311.1907918	60409.2633289	67126.1687078	0.888481485354041	-0.170586381961	0.0479442196382855	0.833333333333333	0.478057166589795
Com_8255_pos	amonafide	C16 H17 N3 O2	283.1309	8.928	Full match	No results	No results	72810.8125331	45340.3734661	55959.1061091	53802.2656411	49719.3761285	56139.7170041	41189.6062206	32447.5711053	44637.6516407	49992.8095792	40077.7384025	53926.1850083	1.27261853474313	0.347800038636	0.0328819304152386	0.861111111111111	0.962224367146548
Com_826_pos	2-(2-Naphthylsulfanyl)-1H-isoindole-1,3(2H)-dione	C18 H11 N O2 S	305.05013	0.98	Full match	Invalid mass	No results	2180805.31167	1939420.62733	1992268.49927	2034731.46149	2079432.44086	2205764.94649	1954101.65328	2039849.26479	1780139.36453	2137101.19751	1921098.73761	1915065.13717	1.0583167795239	0.0817715252245	0.111727404924203	0.777777777777778	0.227106355369723
Com_8284_pos	12-Methyl-11-tridecen-1-yne	C14 H24	192.18722	14.135	Full match	No results	No results	59567.8730899	52011.723399	58429.3945135	57147.5574827	57110.8547332	64767.3409847	62248.7244124	55726.9838012	56538.2798311	54997.4391519	63601.1925707	62826.2338232	0.980603102701895	-0.028258768461	0.629654619072794	0.5	0.091545016474932
Com_8298_pos	Itaconic acid	C5 H6 O4	130.02641	2.362	Full match	No results	No results	54028.1526128	58488.2228291	55012.2032569	71211.4190097	53103.4078814	55010.4619213	62961.0285723	59854.2752192	62690.3270137	57300.0024666	64123.6767736	65484.8950568	0.931365836101806	-0.10258013198	0.168568889545781	0.805555555555556	0.299524561156712
Com_831_pos	Acetoxymethyl 3'-(acetoxymethoxy)-3-oxo-6'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-spiro[2-benzofuran-1,9'-xanthene]-6-carboxylate	C33 H31 B O12	630.18838	5.856	Full match	No results	No results	1954733.78058	1821200.26093	1880667.67538	2041829.73973	1905856.41187	2114970.25496	2121584.22814	2129213.87481	1552757.91909	1829641.4679	2100412.7463	1869545.67628	1.01000608901624	0.0143639905682	0.796022050281683	0.527777777777778	0.0771931240935271
Com_8362_pos	Ethyl 1-(4-ethoxyphenyl)-4-hydroxy-1H-pyrazole-3-carboxylate	C14 H16 N2 O4	276.11014	6.354	Full match	No results	No results	60456.3368793	55648.5625926	56888.5923152	54554.1774344	53166.7473216	62657.4580218	50241.7214723	49569.210037	50266.3347813	52081.8872879	68319.3168591	43970.3521564	1.09198015668274	0.126946640035	0.186059842000385	0.833333333333333	0.378868627226643
Com_8377_pos	3-Cyclohexyl-1,5,6,7-tetrahydrocyclopentapyrimidine-2,4(3H)-dione	C13 H18 N2 O2	234.13613	6.086	Full match	No results	No results	69292.9122702	61191.7177055	60567.0370983	57917.6774614	59941.174642	66095.2758665	51878.9724229	47709.9975803	52477.1673987	55107.0032768	58948.2459791	50940.537227	1.18275253757734	0.242148256133	0.0019147533329348	0.972222222222222	0.664656837940179
Com_8389_pos	Posaconazole	C37 H42 F2 N8 O4	700.32927	7.522	Full match	No results	No results	64963.7807064	61968.03158	69224.7375763	65944.9550588	49148.0757432	64529.3156024	57473.9544031	50368.3774994	32819.3684606	53017.7423472	51052.9205685	30446.0722803	1.36558264641487	0.449516630079	0.0283678906769138	0.888888888888889	1.32295265936848
Com_8399_pos	DMACA Reagent	C11 H13 N O	175.09932	8.078	Full match	No results	No results	50461.8640869	53580.7132315	46637.9892941	55621.9731658	52256.5164276	52020.6445003	68482.8568335	47516.1022016	50668.0701533	48659.6044659	54604.9643613	52367.0923698	0.963639350612357	-0.053434787058	0.619643195648074	0.472222222222222	0.125563986604286
Com_8420_pos	Diethyl (1-ethoxy-2-oxopentyl)malonate	C14 H24 O6	288.15609	9.556	Full match	No results	No results	42714.2155436	51583.7573213	46240.2047093	60611.0160357	54410.9919642	52855.8579672	62466.1659303	48616.56066	60405.4370483	60451.8637173	65290.6717199	53432.125349	0.879523069054159	-0.185206676174	0.0843017189868671	0.777777777777778	0.524135233821299
Com_8421_pos	tinoridine	C17 H20 N2 O2 S	316.1235	0.932	Full match	No results	No results	57840.1442371	50764.0470884	48871.6040154	62657.862502	54783.0764197	55906.2378868	48548.6641298	42984.5181392	56981.350311	59074.244716	47761.1636541	41802.5742602	1.11331035483671	0.154855825357	0.137632961033761	0.75	0.445778970577962
Com_8424_pos	(3beta,14xi,17xi,22alpha,25R)-Spirosol-5-en-3-yl alpha-D-glucopyranoside	C33 H53 N O7	575.38029	10.356	Full match	No results	No results	49314.3001407	47949.8243687	43404.2121404	45605.9377478	43490.9900977	65588.302624	28586.9454589	39340.4947049	53691.4942305	53379.3247333	47047.8198001	46716.2963455	1.09893941374446	0.136111850437	0.386906334745038	0.444444444444444	0.433274204435646
Com_8450_pos	N~4~-Benzyl-N~2~-(3-fluorophenyl)-2,4-quinazolinediamine	C21 H17 F N4	344.14328	9.633	Full match	No results	No results	47640.0312646	38676.0916468	58384.5353185	47246.1964444	43152.2191023	41795.1654399	59407.6276785	56368.1216551	55322.59996	47804.2288521	56668.275018	44321.8721324	0.865584670486646	-0.20825314564	0.0777046120449152	0.805555555555556	0.591101864019282
Com_8453_pos	lytophilippine A	C34 H57 Cl O12	692.35137	6.644	Full match	No results	No results	51350.4119711	44672.6828457	55048.2614518	51070.4860303	45052.0579587	46901.6871887	52582.3627912	57998.8167938	43745.9703089	49805.3348953	43804.6731262	62995.0523391	0.945851146156845	-0.0803149383826	0.495733596195138	0.555555555555556	0.198851113251139
Com_8454_pos	Eribaxaban	C24 H22 Cl F N4 O4	484.1317	5.565	Full match	No results	No results	51239.1199221	64260.3674385	65905.6381715	58303.2944912	56652.6834833	59826.5945225	67747.7500033	49442.9428484	60499.5417983	48535.3424347	57351.8723551	63192.0487468	1.02715982775807	0.0386606848436	0.652796400953387	0.555555555555556	0.128618905640633
Com_8459_pos	Tubulysin B	C42 H63 N5 O10 S	829.43344	9.694	Full match	No results	No results	43994.1670587	42881.4096391	54289.2533007	46822.0016805	54147.6891603	54195.8273127	49572.5087902	66978.5735208	59244.5287563	45732.4456805	53874.9168666	65439.5856136	0.869405360713113	-0.201899103653	0.112755350917504	0.722222222222222	0.53978904177694
Com_8463_pos	2-[(4-Methoxyphenyl)sulfanyl]-1H-isoindole-1,3(2H)-dione	C15 H11 N O3 S	285.04493	1.164	Full match	No results	No results	49367.6593443	56872.0617977	50566.6884946	65111.1562794	49876.1512357	57016.7559647	48981.5042112	52617.4309032	68548.9767678	32450.4549204	46865.2263231	45500.4404105	1.1147476835546	0.156717201735	0.277195068536816	0.75	0.50889840836075
Com_8464_pos	Hoveyda-Grubbs II	C31 H38 Cl2 N2 O Ru	626.14361	8.209	Full match	No results	No results	46784.114771	54201.3414215	30135.1243096	62254.026017	48835.9656905	46464.5927138	51202.7467658	53184.8158302	50974.5451118	57173.8093244	45650.0493955	52462.6121607	0.929266009312362	-0.105836456964	0.400749624676189	0.611111111111111	0.377106661231687
Com_8466_pos	cryptobeilic acid C	C22 H20 O5	364.13225	11.581	Full match	No results	No results	51360.749352	43308.9964503	41835.602935	47227.1698132	45592.0062709	40784.9760703	45507.6104585	25602.7940864	52427.7807927	38078.507115	48381.1158247	36926.2353733	1.09389712276828	0.129477064044	0.348989014311805	0.611111111111111	0.446742516907605
Com_8467_pos	2-Carbethoxycyclopentanone	C8 H12 O3	156.07831	0.596	Full match	No results	No results	31485.1004636	35299.0359452	37929.8551574	47071.6723915	42115.6492664	45810.1340405	48593.9527074	52954.2570016	46518.8287309	50244.5754217	50620.2852877	50799.1415095	0.799755162954498	-0.322369693955	0.0135252221766697	0.972222222222222	0.933270014253629
Com_8469_pos	4-[2-(4-{[1-(4-fluorobenzyl)-1H-benzimidazol-2-yl]amino}piperidin-1-yl)ethyl]phenol	C27 H29 F N4 O	444.23441	0.53	Full match	No results	No results	65452.4407658	69608.2867672	57086.9788431	63510.9314403	33307.716262	41613.3138739	50774.7566156	35531.1339218	30738.0633956	23531.7838298	37544.8839235	22447.5810874	1.64821573599725	0.720905090144	0.0154059747353504	0.888888888888889	2.00969420179663
Com_8472_pos	lenperone	C22 H23 F2 N O2	371.16795	8.189	Full match	No results	No results	45808.3746706	35849.3136546	48353.9525686	51735.1485865	64679.3563928	48073.1650122	44892.7562388	56402.5820281	61087.3803376	58732.3063023	65302.2078857	58301.5616713	0.854317535379482	-0.227155700016	0.111232108893037	0.75	0.662294143398725
Com_8489_pos	(1S)-1,5-Anhydro-3-O-(4-hydroxybenzoyl)-1-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)-D-altritol	C26 H22 O13	542.10518	1.214	Full match	No results	No results	69681.789219	51217.275373	57682.6962965	55106.1977603	61725.4482476	53516.4829676	44592.8204342	57285.4939951	43200.33693	41466.5561317	52578.5949854	43161.3657991	1.23609005742539	0.305783857051	0.0123246855327384	0.888888888888889	0.847474215028479
Com_848_pos	2-Oxoisovalerate	C5 H7 O3	115.04029	1.089	Full match	No results	No results	1930391.98778	1564094.99042	1619628.22578	1498102.97164	1267911.4717	1167022.2516	1631625.06764	1330950.98152	1266852.56503	1367177.06428	1921408.00402	1508162.4632	1.00232388033331	0.00334876107779	0.992707516088216	0.5	0.187565005946112
Com_8505_pos	17-Propyl-5alpha-androst-2-en-17beta-ol	C22 H36 O	316.2754	15.469	Full match	No results	No results	38395.9204899	69193.1745984	39215.7197651	41792.7431405	44221.3238613	40381.6146951	62278.0980472	51001.064004	25586.0019686	55107.8729482	47479.1210772	41297.4195962	0.966227779469186	-0.0495647634108	0.89990910879374	0.638888888888889	0.08595549794755
Com_8511_pos	Solasodine	C27 H43 N O2	413.32793	10.353	Full match	No results	No results	69435.7609844	53582.4792886	51497.7890728	52700.0012692	36476.0544147	42856.0619192	44202.1679962	52513.5638693	55733.7994308	58884.9435908	49550.860376	49980.4811573	0.986110825817976	-0.0201782993257	0.771057475909699	0.472222222222222	0.253364861709564
Com_8520_pos	(5E)-5-(4-Methoxybenzylidene)-2,3-diphenyl-1,3-thiazolidin-4-one 1,1-dioxide	C23 H19 N O4 S	405.10461	8.44	Full match	No results	No results	43617.2545463	50446.3591044	62670.1933631	55465.5542438	55633.8598649	62028.6018042	59276.9050534	49785.505947	55783.188831	51309.3034464	49300.2445182	42697.718302	1.07044866109341	0.098215605474	0.384204052257238	0.666666666666667	0.284046078894379
Com_8528_pos	2-(2,4-Difluorophenyl-amino)-10,11-dihydro-dibenzo[a,d]-cyclohepten-5-one	C21 H15 F2 N O	335.11196	9.837	Full match	No results	No results	58338.3891413	54023.4307682	41996.6690758	57240.5728848	64062.5011841	62316.5434536	51522.4405142	63089.9508315	46911.8210164	50565.3915182	43287.3556041	58619.4028296	1.07637586632236	0.106181949447	0.408756180540069	0.638888888888889	0.298763713913388
Com_852_pos	4-{[(4-Methylphenyl)sulfonyl]oxy}-3-{[(E)-(8-quinolinylmethylene)amino]oxy}butyl 4-fluorobenzoate	C28 H25 F N2 O6 S	536.14018	14.45	Full match	No results	No results	701103.347348	705941.928472	764700.079623	784028.501879	858814.571455	818362.274292	944365.59839	990840.057841	912630.927491	899988.256054	876460.771908	892304.871727	0.839821392760764	-0.251845556492	0.00164486030063783	1	0.699355168848133
Com_8530_pos	5-{[4-(beta-D-Glucopyranosyloxy)benzyl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid	C19 H26 O11	430.14615	11.587	Full match	No results	No results	49530.8306956	46339.9388914	62227.1712576	60735.5157443	59682.0133641	50065.3750582	66887.3333572	63274.6058357	52480.5704108	61118.2274744	54413.5285618	52305.4176298	0.937517524399129	-0.0930824367889	0.346413224084914	0.722222222222222	0.263505435685948
Com_8538_pos	2-(3,4-Dihydroxyphenyl)ethyl 3-O-(6-deoxy-alpha-D-erythro-hexopyranosyl)-4-O-[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]-2-O-(2,6-dimethylphenyl)-beta-D-allopyranoside	C37 H44 O15	728.26855	8.318	Full match	No results	No results	50910.3237817	29257.5922592	38348.980576	56019.2066376	50093.7479202	43263.0976743	58828.2950675	57743.6073736	53468.7067064	65737.7043506	39357.9813913	63671.4080664	0.790693205945051	-0.338810066584	0.0773675669569067	0.861111111111111	0.963671893292429
Com_8556_pos	TMP269	C25 H21 F3 N4 O3 S	514.12891	6.439	Full match	No results	No results	35902.0001922	43157.8684233	45224.3505136	49830.5297973	45132.9363548	38990.6228245	45811.5416938	47607.3336235	42052.5490657	47938.2057442	42334.5790671	52908.5435503	0.926738765586102	-0.109765373844	0.217581893796116	0.694444444444444	0.314948870794714
Com_8560_pos	N-3-oxo-dodecanoyl-L-Homoserine lactone	C16 H27 N O4	297.19292	12.618	Full match	No results	No results	48716.7480628	42614.39785	36439.1198214	35009.8611891	31745.1437748	55403.1070316	65811.0850729	64920.5937888	60240.4262273	41760.3844778	65821.733234	59602.9632627	0.697817571320176	-0.519078169271	0.00889692918296176	0.916666666666667	1.45282973209968
Com_8561_pos	fominoben	C21 H24 Cl N3 O3	401.1519	1.283	Full match	No results	No results	35147.4938454	16870.6102426	16748.7100061	17952.7674055	28954.5739347	23823.4408777	17111.0881326	21423.9952393	22249.7902751	17751.297099	55506.2755054	22852.8281809	0.889112797161988	-0.169561636931	0.765243043860322	0.527777777777778	0.266177754973971
Com_8572_pos	aureobasidin	C23 H44 O8	448.30358	9.998	Full match	No results	No results	68529.7737146	48467.0979241	41193.7648807	36223.606965	53539.548919	52529.5171366	59655.0662827	57935.3594939	37508.9818715	53465.1977272	41920.2636912	52875.6689991	0.990515481862121	-0.0137485701197	0.893909075484382	0.583333333333333	0.133688750475842
Com_857_pos	5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-3-yl 6-O-(6-deoxy-¦Á-L-mannopyranosyl)hexopyranoside	C28 H32 O16	624.16653	9.858	Partial match	Full match	Full match	1971706.34899	1932791.35192	1895995.4765	2021334.30989	2026068.98122	1997817.14149	1912638.22665	1981534.55291	1887603.34771	1908628.8746	2107259.38904	2012695.66192	1.00299343601904	0.00431216442091	0.868627414867315	0.583333333333333	0.0291479449381018
Com_8587_pos	Diethyl (5-methyl-3-oxo-2-hexanyl)malonate	C14 H24 O5	272.16249	6.622	Full match	No results	No results	48738.5119154	59869.5843312	49176.8392029	40667.3883264	56775.1709076	53814.7134506	55547.6459982	51218.1866732	44619.8657866	55639.9394724	49429.4754932	54902.702753	0.99256287164737	-0.0107696054871	0.8603014220239	0.527777777777778	0.0477703518499903
Com_8599_pos	IN00216	C14 H13 N O4	259.08361	6.36	Full match	No results	No results	57862.4586056	51284.2011736	52915.0413591	50581.4660562	48993.1171761	57672.8791147	44270.1512261	44368.1069839	45959.5743441	48322.9357211	65255.0018719	39809.2408317	1.10877007938724	0.148960231399	0.173296958779863	0.833333333333333	0.450372559310992
Com_8601_pos	2-Isocapryloyl-3R-hydroxymethyl-gamma-butyrolactone	C13 H22 O4	242.15086	10.558	Full match	No results	No results	65711.4555721	50541.7075336	46236.2420127	55612.3146887	49868.266772	63328.2597714	52108.4905573	42839.451672	48459.8231683	52884.6986557	44964.548193	41680.6469532	1.17092311885178	0.227646353642	0.0567715182994376	0.805555555555556	0.608069969165741
Com_860_pos	[(2R,3R,4R,5R)-3,4-Dihydroxy-5-(hydroxymethyl)-2-pyrrolidinyl]methyl beta-D-fructofuranoside	C12 H23 N O9	325.13605	0.985	Full match	No results	No results	1745866.46033	1787815.5871	1985916.54431	1753892.22835	1790969.66472	2038307.15973	2052084.20825	1698501.22379	1850845.57965	1787250.1312	1833245.05456	1700041.00728	1.01655383470953	0.0236866195229	0.685407653252417	0.444444444444444	0.0754459707516559
Com_8614_pos	Ethyl acetate	C4 H8 O2	88.05231	1.608	Full match	No results	No results	45101.2314233	46858.5728607	43720.1133935	38437.492769	45651.0027475	45507.5469624	45646.0281779	56062.0981159	57919.1164381	58286.0107659	51972.9281786	43318.0438489	0.846974397332872	-0.23960973501	0.0267417861217722	0.805555555555556	0.641904292519793
Com_8628_pos	N~1~-[(2S,5S,8S,11R,12S,15S,18S,21R)-8-[(2S)-2-Butanyl]-21-hydroxy-5,15-bis(4-hydroxybenzyl)-2-isobutyl-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docos-12-yl]-N~2~-[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]-L-glutamamide	C54 H72 N8 O15	1072.50798	9.991	Full match	No results	No results	54830.4457495	48423.5412205	65987.7549107	66349.0818718	56732.1311555	41492.4668934	41700.6947032	25467.7367468	60236.9330062	56726.9981835	62806.0567498	62803.0883131	1.07772259610073	0.10798587871	0.529995573182907	0.444444444444444	0.427038066298197
Com_862_pos	9,10-Dihydroxystearic acid	C18 H36 O4	316.25986	13.559	Full match	No results	No results	1362154.60826	1348184.14499	1623068.77065	1669063.5587	1904765.00014	1923785.78445	1776437.42297	2125800.40822	1971077.94179	1942620.33524	1829378.19176	1925827.79099	0.849615516765802	-0.235117980162	0.0426352699863135	0.888888888888889	0.691227377024815
Com_8656_pos	Digotab	C43 H66 O15	822.4417	10.683	Full match	No results	No results	35405.9547121	45092.2718338	55194.8280225	40050.4972993	47312.6520959	44188.4603097	41654.2974639	47051.4309586	45782.5708853	47480.4756562	64511.7515561	48334.1380699	0.906483619615592	-0.141647144541	0.281643209827315	0.722222222222222	0.391027117822583
Com_8661_pos	Methyl (2E)-(3-hydroxy-5-oxo-4-phenyl-2(5H)-furanylidene)(phenyl)acetate	C19 H14 O5	322.08299	11.151	Full match	No results	No results	58065.7370726	57824.4367576	53145.6244645	44552.9027708	62280.4557811	47205.1308626	54520.9305187	51380.7688128	46844.7780653	40173.1738196	48092.5555209	45575.2605886	1.12731478010449	0.172890415498	0.118161407756101	0.75	0.471483200872456
Com_8666_pos	2-Methyl-2-propanyl [2-(6-{6-[2-(dimethylamino)ethyl]-2,3-dimethoxyphenyl}-4,5-dioxo-4,5-dihydro-1H-indol-3-yl)ethyl]carbamate	C27 H35 N3 O6	497.25145	8.533	Full match	No results	No results	40645.6197154	40263.2950485	48260.2640028	36724.8696193	45143.6508387	62410.1053965	48396.5210425	49649.7149316	41002.6668463	33618.4368373	50216.6906902	37723.2645492	1.04927148999866	0.0693880111838	0.67640269824116	0.527777777777778	0.213461143675778
Com_866_pos	4-(1,3,6,8-Tetraoxo-7-phenyl-3,6,7,8-tetrahydrobenzo[lmn][3,8]phenanthrolin-2(1H)-yl)benzaldehyde	C27 H14 N2 O5	446.09084	14.656	Full match	Invalid mass	No results	284732.083786	251118.129743	233238.485137	261880.111615	208631.138497	203736.437858	268819.662938	238345.645784	235974.089469	242355.247549	246110.906091	241193.600186	0.979995394931718	-0.0291531249705	0.658263657035997	0.444444444444444	0.164815188742694
Com_8675_pos	N-Phenyl-L-glutamine	C11 H14 N2 O3	222.09978	6.159	Full match	No results	No results	46606.6405068	55622.2562776	51770.1238129	66247.3068012	38673.9331613	44993.995539	46402.5825245	41949.5120417	39654.7476589	47295.8991855	48633.088255	39595.8833073	1.15323599072895	0.205687766951	0.163460696439167	0.694444444444444	0.519798063982146
Com_869_pos	9,12-Octadecadienal	C18 H32 O	264.24437	14.272	Full match	Invalid mass	No results	2042656.61963	1982535.39824	1919217.11776	1922511.70337	1980079.49323	1914176.29371	1713984.99807	1811706.20239	1656333.35307	1697249.51248	1607179.22019	1827114.9756	1.14035960468713	0.189488840259	0.000554516033212909	1	0.522411100594526
Com_8700_pos	Demethylalangiside	C24 H29 N O10	491.17807	8.028	Full match	No results	No results	57071.7537059	49118.4811762	57068.6232517	48138.3798826	52858.4184919	46854.6640729	64409.1092706	50269.1344729	57846.3347308	52588.7834773	56460.8193253	47532.8399174	0.945316570434166	-0.0811305506183	0.361580237852476	0.638888888888889	0.236702438134248
Com_8701_pos	Homotrypanothione	C28 H51 N9 O10 S2	737.32219	12.988	Full match	No results	No results	37302.0028309	52201.7769737	31042.4681245	65851.2942119	15937.4183887	7080.8497266	16849.4519999	30624.9583161	14776.4310182	14694.2287506	30986.7239619	24207.3895407	1.58481235142328	0.664312029199	0.471906141306747	0.722222222222222	1.22927938759015
Com_870_pos	IN00107	C21 H26 O12	470.14126	5.584	Full match	Invalid mass	No results	1319765.25272	1159238.01476	1021052.39262	690885.095053	1384386.39809	1987315.50976	811338.903669	1454706.84626	1195625.86126	1187663.3476	1166995.168	1500145.45391	1.03364558243772	0.0477415975389	0.990893274057739	0.444444444444444	0.108848793806268
Com_8712_pos	N-feruloylglycine	C12 H13 N O5	251.07848	1.121	Full match	No results	No results	22040.2581898	26146.7333132	26462.6636978	24933.281735	42715.3457281	18207.7140402	26031.8384696	26187.8833889	40956.0837583	30381.2057264	24515.0891385	30926.4762115	0.896688675794356	-0.157320916709	0.375879131298514	0.666666666666667	0.513555391425456
Com_8733_pos	N~2~,N~6~-Bis(2,3-dihydroxybenzoyl)-L-lysinamide	C20 H23 N3 O7	417.15368	9.937	Full match	No results	No results	66262.567195	57212.2613084	52552.9893919	45460.7697755	48134.9137241	46389.707061	49037.2294907	42358.736157	42822.3450569	52446.3295591	47984.4359066	29353.7955211	1.19700670841678	0.259431237639	0.102970488246384	0.777777777777778	0.760278101666033
Com_8742_pos	2alpha-(Hydroxymethyl)-5alpha-androstane-3beta,17beta-diol	C20 H34 O3	322.24995	14.597	Full match	No results	No results	40746.9502939	36076.5490909	34666.71934	33200.3159269	38574.230741	35981.2205639	41458.2915698	40546.1618469	38428.2080456	37452.9955762	19506.8749399	40164.5986834	1.00776281287431	0.011156125985	0.781421878981776	0.666666666666667	0.158407116352708
Com_8745_pos	2-(Pentafluorophenyl)-3,4-pentadien-2-ol	C11 H7 F5 O	250.04191	0.87	Full match	No results	No results	25457.4314673	25894.5008874	23578.6655786	23091.278792	35326.7035771	31501.2919076	41111.95711	42284.351004	28251.9177855	42405.4146191	49010.5367045	45749.0376674	0.662544681489481	-0.59391034283	0.00296860608718652	0.944444444444444	1.62222631279884
Com_8752_pos	Osthol	C15 H16 O3	244.10906	8.893	Full match	No results	No results	56349.5031895	57236.4636125	60791.9323309	63194.0380475	52145.744229	50750.4573264	50938.9354732	52190.6256817	48849.1551862	49686.921381	49290.3242475	47204.1863222	1.14189686544761	0.191432354355	0.0112295979819119	0.916666666666667	0.515527212122343
Com_8756_pos	(2S)-5,7-Dihydroxy-6,8-bis(4-hydroxybenzyl)-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one	C29 H24 O7	484.15449	6.437	Full match	No results	No results	48948.5700113	44510.2187973	51418.7692523	47606.7038439	41825.6383044	49622.9545922	50883.9973818	45793.2554888	51307.1246504	50448.2213514	50643.3537099	49491.8480306	0.950982839470775	-0.0725087870652	0.184415658667663	0.722222222222222	0.205936421238988
Com_8761_pos	tetrahydropteroyltri-L-glutamic acid	C29 H37 N9 O12	703.2554	7.03	Full match	No results	No results	38444.9144907	45451.8726032	54156.9728882	48054.9711161	32385.1648746	53051.6338206	63714.8610022	61843.6725184	49065.3002042	40199.2177099	41520.368547	40708.3191217	0.914135465468116	-0.129520121204	0.482077075414781	0.388888888888889	0.34267107738254
Com_8764_pos	(1E)-7,10,13,16,19,30,33,36,39,42-Decaoxa-3,46,47,48-tetrathiapentacyclo[42.2.1.1~2,5~.0~20,25~.0~24,29~]octatetraconta-1,4,20,22,24,26,28,44-octaene	C34 H44 O10 S4	740.18497	15.645	Full match	No results	No results	29476.3783622	19808.3225166	23070.0060203	56393.568927	25611.7587705	41577.4845342	41382.9179612	20299.6710679	28869.8093904	50504.2739328	29851.8464022	20627.2210115	1.02298150397507	0.0327800606603	0.958563568477564	0.5	0.266391157475922
Com_8796_pos	Ethyl 2-methylacetoacetate	C7 H12 O3	144.07799	9.542	Full match	No results	No results	34555.233824	41813.9074781	41540.7711864	57135.5345024	44636.1832279	49348.5947517	53668.7935571	43353.2059752	55265.1355841	56849.0791819	62654.9483098	51110.2232503	0.833165284364794	-0.263325367268	0.0556411148711511	0.805555555555556	0.764034607315959
Com_8816_pos	Diphenyl 1-phenyl-2-propanyl phosphate	C21 H21 O4 P	368.1193	14.843	Full match	Invalid mass	No results	22258.307239	36583.2679405	20101.7192926	28673.1229167	24121.4985757	29642.9612735	33528.2513811	31423.978564	25916.3839528	26877.3232322	27537.0444041	37151.356011	0.884597052339537	-0.176907660001	0.240028205473127	0.694444444444444	0.537851920121634
Com_8818_pos	7-(2-Fluorobenzyl)-8-(4-fluorophenoxy)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione	C20 H16 F2 N4 O3	398.11899	8.206	Full match	No results	No results	4417.45070602	4550.56283807	6724.18020518	7636.43420471	5837.35911549	6859.09676815	61091.9394843	61099.2525303	56110.1622377	53222.8583708	62468.1136978	52907.8316062	0.103848565687856	-3.26744680446	3.54964880220101e-07	1	9.02936617135238
Com_8834_pos	5-[(2-Methyl-2-propanyl)oxy]-4-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-5-oxopentanoic acid	C14 H25 N O6	303.16698	11.479	Full match	No results	No results	39926.9483874	52525.7263512	38706.8949142	34817.2245046	44215.0725813	46912.8606731	43165.4195665	42617.2762553	42831.8173052	28493.2923109	37949.8008873	41803.6057804	1.08546572537666	0.11831417219	0.374758788532118	0.361111111111111	0.329169081744772
Com_8852_pos	(2alpha,3beta,5xi,12alpha,24R)-2,12,21,24,25-Pentahydroxylanost-8-en-3-yl (3S)-3-hydroxy-5-[(2-methoxy-2-oxoethyl)amino]-3-methyl-5-oxopentanoate	C39 H65 N O11	723.45286	10.543	Full match	No results	No results	49396.5785855	36840.6390402	50989.73719	51946.0351673	50274.9818539	47731.604809	55095.5859902	56932.6882296	49091.5860967	53600.7733671	41201.1362296	49516.6397485	0.940220900717682	-0.0889283434914	0.397724237764507	0.666666666666667	0.247561166248404
Com_886_pos	5-methyldeoxycytidine	C10 H15 N3 O4	241.10522	1.08	Full match	No results	No results	2030313.92326	308395.867855	347411.855064	347439.836296	1925085.81218	1940631.31505	1780257.82278	1907149.19463	1904941.11239	259891.167253	1897970.35671	1778195.66207	0.724074845791952	-0.46578926212	0.354862227513302	0.416666666666667	1.98021023791051
Com_8872_pos	4a-Formyl-1-methyl-8-methylenegibbane-1,10-dicarboxylate	C20 H24 O5	344.16457	6.558	Full match	No results	No results	38181.9253454	47796.5001155	28960.4331459	47327.6927551	43668.2816807	37321.0593839	39289.1857921	63070.6870702	30247.2284806	53127.8784291	36884.2122591	43292.6749152	0.914798934022846	-0.128473410249	0.589293775173319	0.555555555555556	0.293570541449587
Com_8882_pos	2-(4-Chlorophenyl)-N-[3-(1-piperidinyl)propyl]-4-quinolinamine	C23 H26 Cl N3	379.18295	6.506	Full match	No results	No results	64252.3078869	51198.1253434	48722.0863188	57044.875627	49647.5090978	57658.574224	41782.2485096	41901.8221149	47543.0206714	42287.3007165	35375.0281352	45724.7440408	1.29027966509676	0.367683800315	0.00181176955982205	1	1.00527003791525
Com_8892_pos	(5R)-1,3,4,8,10-Pentahydroxy-5-isopropenyl-9,11-bis(3-methyl-2-buten-1-yl)-5,6-dihydro-7H-benzo[c]xanthen-7-one	C30 H32 O7	504.21725	8.984	Full match	No results	No results	38348.8392067	44124.8857299	42746.4521283	39414.450809	44634.3532081	54191.0181861	43563.764048	57882.8275317	49139.0888923	47170.4248375	42304.3771096	48080.3717016	0.91434447944594	-0.129190291575	0.20787929560792	0.722222222222222	0.368275417317559
Com_8894_pos	4-(Heptyloxy)benzoic acid	C14 H20 O3	236.14069	8.008	Full match	No results	No results	62361.064869	59455.9630908	52306.8053419	56124.3867716	44238.2875979	59542.012023	54842.0620094	52272.6599901	50944.5028037	47170.1835694	47614.543381	51239.0545936	1.0984780889492	0.135506092993	0.157019937658972	0.805555555555556	0.354014555700647
Com_8896_pos	2-Methyl-2-propanyl 3-{2-[(5Z)-5-{4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxybenzylidene}-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy}propanoate	C28 H27 F3 N2 O7 S	592.14848	14.84	Full match	No results	No results	24987.6857757	31123.0515936	34743.4296599	28050.4062903	20481.9165567	23687.072235	32385.3727524	35139.5654115	26317.4228076	41561.0146371	33993.6519788	33395.5576126	0.804139667879731	-0.31448199565	0.0481134992917088	0.833333333333333	0.894588178555594
Com_8901_pos	L-Norvalyl-3-{[(2E)-4-methoxy-4-oxo-2-butenoyl]amino}-L-alanine	C13 H21 N3 O6	315.14195	0.962	Full match	No results	No results	28599.5408685	40300.765908	39000.4434216	63185.6785127	31013.6757901	20746.6218372	34894.0361395	52149.6484026	48442.1817189	40109.0447442	18485.7418008	42191.680877	0.943177404075956	-0.0843989391418	0.758103152175314	0.611111111111111	0.297796309642673
Com_8908_pos	(2R)-2-[(4S)-2,2-Dimethyl-5-oxo-1,3-dioxolan-4-yl]-4-methylpentanoic acid	C11 H18 O5	230.1147	8.657	Full match	No results	No results	47472.1040945	62115.8221393	59187.0519841	53630.9242677	43698.3391744	51366.4761372	61711.9859875	62024.8826853	55356.865762	53740.4237569	53840.4026223	29854.0026476	1.00297652232486	0.00428783573881	0.85796136406115	0.611111111111111	0.118887982761887
Com_8915_pos	1-(4-Methoxyphenyl)-4-[(4-methylphenyl)sulfonyl]-1,11b-dihydro-2H-pyridazino[6,1-a]isoquinolin-3(4H)-one	C26 H24 N2 O4 S	460.14463	6.361	Full match	No results	No results	31410.2249558	31330.5588556	48487.3514593	44970.6884706	44340.5025965	39821.4470423	56133.8566079	43791.7185524	32955.7085262	46504.5851626	48982.4779791	47976.7990602	0.869784676721508	-0.201269802288	0.211574438129638	0.75	0.573105405826054
Com_8916_pos	Ethyl (4,5-diphenyl-2-thienyl)(oxo)acetate	C20 H16 O3 S	336.08079	5.856	Full match	No results	No results	48189.3319618	35831.2380423	34254.5701363	57372.4680564	37824.6521173	35685.7452201	47145.7880157	46575.362551	36974.8841765	39002.094056	44978.8569329	39083.5333618	0.981862767399223	-0.026406698278	0.741684063444575	0.638888888888889	0.133561701154499
Com_8929_pos	Phthalic acid	C8 H6 O4	166.02608	1.568	Full match	No results	No results	35094.3612791	30891.5051446	43222.5087832	35073.5343102	18846.290133	39895.3203682	40711.5066307	55415.5140936	45295.3545847	55396.9800722	60930.1548441	44812.8485792	0.671013806279463	-0.57558564434	0.0158261395115661	0.972222222222222	1.66745165607864
Com_893_pos	3-[3-(2-Hydroxyethyl)-3H-diaziren-3-yl]-N-{[(2-methyl-2-propanyl)oxy]carbonyl}alanine	C11 H19 N3 O5	273.1315	0.881	Full match	No results	No results	2000961.48228	2010525.20765	1914314.1491	1926580.26612	1896327.71081	1917521.11449	1750081.90896	1879751.31125	1856720.86652	1884878.43125	1857526.56659	1745037.50788	1.06307941980557	0.0882493807633	0.00700890913344548	1	0.243565924298454
Com_8943_pos	Succinic acid	C4 H6 O4	118.02634	4.668	Full match	No results	No results	42315.3979556	40833.1755049	41335.3022073	47025.2212096	40061.1339508	39914.2357269	61330.7503932	55784.2660463	58613.3701766	59632.719225	54117.5806182	54720.7790336	0.730635842780783	-0.452775565204	2.6838291905141e-06	1	1.24414988717604
Com_8958_pos	Adenylthiomethylpentose	C11 H15 N5 O3 S	297.08846	6.397	Full match	No results	No results	5110.87997089	4829.15372859	5164.1781935	4994.63595135	4946.32537978	4966.07523058	5173.05166987	5161.3557201	5134.18894844	4892.96215026	5257.63437656	4939.20149231	0.982095070295636	-0.0260654055763	0.265411666268034	0.666666666666667	0.0726494289770075
Com_896_pos	ammodendrine	C12 H20 N2 O	208.15708	6.889	Full match	No results	No results	1706810.32698	1685538.18606	1578352.50996	1582673.7576	1457202.49946	1522063.35015	1570697.02647	1669227.18053	1594518.37652	1468814.3849	1461124.0861	1587223.54991	1.01935881952219	0.0276619769442	0.573977713038691	0.555555555555556	0.096509208858553
Com_8971_pos	4-Benzyl-3-propionyl-1,3-oxazolidin-2-one	C13 H15 N O3	233.10454	9.226	Full match	Invalid mass	No results	40044.1758154	48498.2991685	56064.8395146	49266.3232184	51183.3339834	44678.1840364	54899.7907577	45594.8086551	48735.1568212	41027.3206245	49942.3632157	41793.283634	1.02745614116097	0.0390768111527	0.691910105164081	0.555555555555556	0.110016019008107
Com_8975_pos	tretoquinol	C19 H23 N O5	345.15623	9.383	Full match	No results	No results	47644.1654609	56848.0867708	44249.8818933	51763.9215536	49889.4396976	51459.4918945	58817.673656	58091.4031264	39049.5374666	48290.3442178	50075.7078993	58800.8625117	0.964006315143029	-0.0528854973993	0.706725085930668	0.638888888888889	0.121045027765035
Com_8977_pos	3-(4-(3-Chlorophenyl)piperazin-1-yl)-1-phenethylpyrrolidine-2,5-dione	C22 H24 Cl N3 O2	397.15706	1.114	Full match	No results	No results	62906.480155	47384.0212006	25983.4352832	25780.2196533	33795.948324	37418.5183567	28644.2033597	24345.9102693	57721.0558927	32909.2572171	32215.4526839	33848.0739203	1.11247722705428	0.153775803718	0.62678572999186	0.611111111111111	0.437060441645597
Com_897_pos	Phenylglyoxylic acid	C8 H6 O3	150.0314	1.087	Full match	No results	No results	1163997.61769	1065480.8896	835054.194741	1587618.46352	691150.107487	1247095.39902	667018.833376	1169591.30728	413586.936654	973403.331647	1147145.14758	1153182.88019	1.19306336922114	0.254670673405	0.354662487642673	0.666666666666667	0.820175869102725
Com_898_pos	Cyclo(phenylalanyl-prolyl)	C14 H16 N2 O2	244.12037	9.012	Not the top hit	Full match	No results	2050402.65713	1983738.15839	1755618.03594	1768819.05929	1791353.68557	1825040.43105	1627182.75743	1619254.34386	1661769.8671	1618436.46861	1585394.69388	1590491.8399	1.15175856823162	0.203838330566	0.00268186222754154	1	0.55348957133603
Com_8999_pos	Glutathionylspermine	C20 H41 N7 O5 S	491.28966	15.379	Full match	No results	No results	27639.8702235	33645.0653917	32001.6739974	43374.6312953	37802.3866587	39887.1432979	54843.538684	57255.9219495	59768.6308552	50087.481283	49956.5685204	58508.207582	0.648721459180391	-0.624328932098	0.000516341753590924	1	1.74889152059121
Com_89_pos	Ascorbyl glucoside	C12 H18 O11	338.08365	1.238	Full match	Invalid mass	No results	36032566.2613	41066770.1485	32030409.5083	36405900.724	33129435.2948	32538110.2481	33366166.3105	36179384.9688	21638662.2173	33223623.4643	34732643.3703	31261508.5524	1.10924887614549	0.149583091468	0.225139587353945	0.638888888888889	0.448647986730766
Com_8_pos	D-(+)-Proline	C5 H9 N O2	98.03659	1.08	No match	Invalid mass	Invalid mass	231835679.994	228447313.042	231575933.728	225731591.463	207432854.357	219961718.135	242440486.494	24851424.4038	242589569.866	251373659.74	218029731.553	233612434.793	1.10890269367673	0.149132774418	0.436929888171175	0.694444444444444	1.26447454032421
Com_9007_pos	4-(4-Methoxyphenyl)cyclohexanone	C13 H16 O2	204.11458	10.746	Full match	No results	No results	57226.5270934	46812.7946192	44101.0942268	40423.536342	45542.2000674	44157.6610183	55706.2834182	55807.9125918	47227.5029703	49532.999439	46331.8928143	56350.876056	0.894861331977431	-0.160263955715	0.0908119826222381	0.805555555555556	0.466676468817288
Com_900_pos	[2-(3-Bromophenyl)-1-pyrrolidinyl](2,4,6-triisopropylphenyl)methanethione	C26 H34 Br N S	471.15784	1.098	Full match	No results	No results	228018.644707	1713648.12568	1981495.86785	1736928.41593	1547225.9485	249997.022195	1127178.74134	1721875.81007	1602794.24318	207373.67964	1570867.87166	1597897.24088	0.952647655888664	-0.0699853740308	0.73261825106868	0.583333333333333	0.749466840143662
Com_9015_pos	2-{[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]oxy}-3-(4-hydroxyphenyl)propanoate	C18 H15 O7	343.08238	1.266	Full match	No results	No results	44269.4037622	43420.771035	36652.6747691	46078.5364222	36914.2182063	49133.5842344	54654.7210032	45697.6956874	43255.0227645	34547.491558	29808.9079108	40350.6416318	1.0328402429663	0.0466171191551	0.663101629837373	0.611111111111111	0.180238463405166
Com_9017_pos	Streptamine 4-phosphate	C6 H15 N2 O7 P	258.06084	6.119	Full match	No results	No results	45184.8597287	43118.993323	44693.1943368	53854.9422212	46807.8281402	47921.9778589	51945.6637545	48183.8683473	61143.8188213	55050.0879459	45674.7927956	53736.4838998	0.891830330109412	-0.165158830025	0.0601088676434643	0.833333333333333	0.446830951898223
Com_9024_pos	2-(3,4-Dichlorophenyl)-N-{1-[isopropyl(methyl)amino]-3-methyl-2-butanyl}-N-methylacetamide	C18 H28 Cl2 N2 O	358.15898	9.425	Full match	No results	No results	42545.4468107	32788.0482796	39706.7292696	36282.1564106	44167.6722183	39807.6022721	37554.4348182	46752.4881103	41621.6139167	40464.5877675	38408.6700747	41310.3188896	0.956058813363868	-0.0648287244444	0.407450157254956	0.611111111111111	0.187461138937117
Com_9045_pos	N-(11-Chloro-7a,12b-dimethyl-8,12b-dihydrobenzo[e]indolo[2,3-b]indol-7(7aH)-yl)benzamide	C27 H22 Cl N3 O	439.14677	8.17	Full match	No results	No results	57672.8314277	53191.2387314	46800.2828509	56740.1398843	48333.6300163	54935.0411104	44622.8986329	36530.8828073	42202.2983887	43010.8359593	47215.0650343	50736.1518166	1.20185914166831	0.265267821569	0.0097141490133269	0.916666666666667	0.7366118062121
Com_904_pos	Vanillyl mandelic acid	C9 H10 O5	198.05241	1.084	Full match	No results	No results	1172645.6932	1555661.81581	1461453.70629	1171798.19945	924274.158639	1358616.33117	1360764.24448	1528539.20036	1421711.51709	1575355.07765	1216135.51655	1428616.39283	0.896066185701508	-0.158322797586	0.200684626609266	0.722222222222222	0.481937600238044
Com_9055_pos	7-Anilino-7-oxoheptanoic acid	C13 H17 N O3	235.12016	8.623	Full match	No results	No results	48522.9714264	43955.0265211	51709.528619	49411.6143136	52404.4729465	57289.2322414	50139.7731018	56475.2653429	50625.2816285	56233.9434921	56603.2701111	51029.8577757	0.944521534357899	-0.0823444055716	0.211672863765763	0.666666666666667	0.241588458189495
Com_905_pos	isopentenyl diphosphate	C5 H12 O7 P2	246.00695	0.871	Full match	No results	No results	1863352.3601	1618381.59911	1809375.66189	1925739.09391	1822966.77296	1230210.29947	1394768.76746	1407563.17684	1218294.21979	1472287.40489	1065135.19237	1282416.32162	1.30987456467948	0.389428663992	0.0114680906736869	0.888888888888889	1.05156849090404
Com_9060_pos	VIRILON	C27 H40 O3	412.29634	10.997	Full match	No results	No results	50150.8138719	49258.6189093	52463.5636279	44576.1497377	45155.4594601	48499.2773461	51991.4565356	46735.9697505	53309.9467888	58360.3433105	51458.7933605	47542.0916882	0.937637990631934	-0.0928970697241	0.162674326418599	0.722222222222222	0.256412793171041
Com_9061_pos	Trabodenoson	C15 H20 N6 O6	380.14554	14.855	Full match	No results	No results	28076.4645925	23704.8094585	24247.7784161	23480.9907946	32602.6562824	35507.110666	24303.5129254	32102.7420339	20267.4495406	21204.0155471	33881.4090005	36691.1316819	0.995070055007905	-0.00712999691478	0.948035620215414	0.5	0.15465829508161
Com_9092_pos	1-S-[(1E)-N-Hydroxy-5-(methylsulfanyl)pentanimidoyl]-1-thio-beta-D-glucopyranose	C12 H23 N O6 S2	341.09793	0.957	Full match	No results	No results	54068.6578029	32835.956492	54542.2106784	46217.4925505	47924.2951739	36157.4052592	42632.0293157	50262.5094927	48997.6018083	38603.9809211	32399.5212915	57513.8001013	1.00494278236668	0.00711336215468	0.971488024116505	0.5	0.115399810155149
Com_9099_pos	Myristoleic acid	C14 H26 O2	226.19287	12.261	Full match	No results	No results	31257.5856478	36475.5206976	31529.2858215	37405.122457	33571.8962175	37631.0614536	37621.210669	39170.950476	48117.4816497	49144.5681115	44023.6154562	45413.5529006	0.788908057927456	-0.34207092152	0.00212711997546589	0.972222222222222	0.931508534116779
Com_9123_pos	Ulobetasol	C22 H27 Cl F2 O4	428.15699	7.967	Full match	No results	No results	37595.8064102	43987.4685508	50231.0479824	49836.5272371	51601.5471237	49105.3136963	44677.8257963	39365.231223	47251.6592552	58212.2895636	47463.4068349	49318.5063336	0.986268389221137	-0.0199478001001	0.862494872329061	0.555555555555556	0.136997966819118
Com_9132_pos	Dicyclohexylamine	C12 H23 N	181.1827	8.238	Full match	No results	No results	56607.0496427	52300.455106	40858.1597341	52591.0686807	49979.0266484	46580.5418116	47128.9908034	43809.6483804	44941.7065942	49549.8065144	47570.5600065	44652.2725682	1.07658234528463	0.10645867212	0.213222944721603	0.75	0.276442391634912
Com_913_pos	petroformynic acid B	C47 H68 O4	696.51219	8.855	Full match	No results	No results	672739.006088	927537.143321	723360.61234	781561.719197	603036.097662	693458.055957	945116.348446	858315.46637	779419.336625	996352.640982	736017.520606	1048900.07704	0.820580355007287	-0.285283478888	0.0374342956232053	0.861111111111111	0.787667915260022
Com_9147_pos	Tris[3,5-bis(2-methyl-2-propanyl)phenyl]methanol	C43 H64 O	596.49668	7.155	Full match	No results	No results	26809.9995661	21983.0588875	20031.0386568	19641.8052544	21288.0303396	24383.0636247	19719.4476693	30745.2551569	23227.1306119	23508.6198116	17237.1615006	23260.1025948	0.974141030914288	-0.037797441808	0.865601417124474	0.527777777777778	0.0984454546957509
Com_9149_pos	Enzalutamide	C21 H16 F4 N4 O2 S	464.09285	7.506	Full match	No results	No results	29881.0504763	48985.5739433	42507.7632426	42959.7182641	42852.9660156	43602.1099742	41383.556246	43388.7280461	47141.0344228	50356.1190333	45770.2101822	48840.1153022	0.905769273232938	-0.14278449578	0.193781157455313	0.722222222222222	0.440552052111078
Com_9155_pos	1,1'-(1,3-Phenylenedi-2,2-propanediyl)bis{3-[3-(triethoxysilyl)propyl]urea}	C32 H62 N4 O8 Si2	686.41388	11.583	Full match	No results	No results	19630.8649429	30815.9228184	53069.8026515	25131.0143076	36776.6956656	36906.9454642	32053.2162298	37666.8784544	39696.0137691	57825.6175532	44380.7079496	40974.6390277	0.801003920829978	-0.320118790396	0.155150606770822	0.805555555555556	1.0144100475106
Com_915_pos	tert-Butyl (2-oxooxetan-3-yl)carbamate	C8 H13 N O4	187.08406	4.67	Full match	No results	No results	1826928.0036	1302698.85699	1455933.91526	1751788.44834	898406.432226	1845093.21131	918288.950231	856310.556008	750778.305803	754772.646111	780778.122482	793716.266738	1.87054854746788	0.903461409504	0.00250694460885013	0.972222222222222	2.37032016387626
Com_9163_pos	Methyl 4-[3-carbamimidoyl-N-(2-naphthylsulfonyl)phenylalanyl]-1-piperazinecarboxylate	C26 H29 N5 O5 S	523.18883	6.826	Full match	No results	No results	59027.5771869	42435.7385448	53190.280155	54569.7116601	43847.7043879	48066.9335587	47260.0343375	47553.1160935	53787.0258798	43049.4634628	32658.3331305	35006.6118808	1.1612842592066	0.215721158381	0.132488677541365	0.75	0.629185284445922
Com_9189_pos	(1S,5S,6R,7S)-1-(D-Glucopyranosyloxy)-6,7-dihydroxy-7-(hydroxymethyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-5-yl (2E)-3-(3,4-dihydroxyphenyl)acrylate	C24 H30 O14	542.16094	7.876	Full match	No results	No results	40110.330132	45863.1362133	47649.4216658	46124.4397519	45453.0465774	42732.3673264	43622.1637137	42617.5732759	49414.9725315	37016.1197764	37353.2420513	46345.9824885	1.04510155400926	0.0636431378535	0.39786332052202	0.611111111111111	0.191114318738895
Com_9194_pos	(1alpha,3alpha,6alpha,14alpha,15alpha,16beta)-8-Acetoxy-3,6,10,13,15-pentahydroxy-1,16-dimethoxy-4-(methoxymethyl)-20-methylaconitan-14-yl benzoate	C32 H43 N O12	633.27586	6.437	Full match	No results	No results	45413.8948491	41672.1989781	22182.5786219	45126.7067331	48005.767125	46296.727264	35619.5778303	39170.0477518	40264.334817	31557.5602414	44215.5269276	37027.8173384	1.09147493371824	0.126278998477	0.647076330056269	0.805555555555556	0.271644084777373
Com_920_pos	2,4-Diacetylphloroglucinol	C10 H10 O5	210.05237	1.076	Full match	No results	No results	1301799.8307	1128460.69211	1403469.11546	1468019.68463	1257244.79865	1488603.81718	1669484.18046	1175259.48039	1613587.39215	1255620.44014	1164663.40745	1323348.87987	0.981179404608229	-0.0274111434841	0.869566293320729	0.5	0.0766811217434685
Com_9221_pos	Prazepam	C19 H17 Cl N2 O	324.10446	5.951	Full match	No results	No results	56383.8080966	59635.2931686	52202.8328701	47910.6317735	47713.9055604	55373.4232451	50789.3728107	57837.5059181	40701.779762	46927.0650619	47996.3495825	41953.6325927	1.11535126073897	0.157498133751	0.113325956532867	0.75	0.44819918015428
Com_9238_pos	3-Oxo-1-phenyl-2,7,10-trioxa-4-azadodecan-12-oic acid	C14 H19 N O6	297.12043	8.353	Full match	No results	No results	49518.6001625	46684.6266135	58271.0420522	44616.2518145	52532.3091436	41793.2042572	49885.3254616	50507.98989	44249.9585926	41875.9995301	44990.5821264	40671.4872531	1.07801670374264	0.108379532654	0.262364948279189	0.666666666666667	0.297867999109321
Com_923_pos	Tryptamine	C10 H12 N2	160.09979	5.784	Full match	Invalid mass	No results	1316271.18668	1149016.65982	1226758.78435	1252976.84062	1087372.60059	1186373.36832	1180964.31632	1205897.63545	1169688.06464	1142078.15646	1256571.89718	991376.720928	1.0391837098462	0.0554507205132	0.384743993473026	0.638888888888889	0.16146213231916
Com_9256_pos	TGX-221	C21 H24 N4 O2	364.19106	13.447	Full match	No results	No results	46603.7328173	44743.8595224	42653.0814887	37940.3697167	32176.5722334	31578.5685867	31891.4715058	31861.7911915	29692.9275988	24294.5924083	29730.7113163	22865.9446362	1.3837015879988	0.468532841866	0.00525812036705522	0.944444444444444	1.28241777027
Com_9257_pos	cladosin A	C14 H22 N2 O4	282.15698	5.485	Full match	No results	No results	53637.415999	50399.4287557	48120.4217927	56113.2747279	45122.967745	51666.5103145	57491.2321446	42725.0863319	52811.7528912	49956.2845961	48736.6363758	55145.7450396	0.994112369232878	-0.00851915922416	0.943851591676401	0.527777777777778	0.0156306603996513
Com_9270_pos	(3S,6S,10S,13R,16S,21aS)-16-Benzyl-13-sec-butyl-3,10-diisopropyl-2,7,12-trimethyl-6-(4-pentyn-1-yl)decahydro-6H-pyrrolo[2,1-f][1,10,4,7,13,16]dioxatetraazacyclononadecine-1,4,8,11,14,17(7H,16H)-hexone	C41 H60 N4 O8	736.44432	12.524	Full match	No results	No results	46008.557747	59081.9276556	55934.5250294	17478.9830964	15934.4260042	28125.1088917	39073.0571636	23570.1113828	13027.5252354	39153.3921487	39528.3993802	27926.0805592	1.2210076777933	0.288072272135	0.651314218978226	0.638888888888889	0.693565653778729
Com_9284_pos	Spenolimycin	C15 H26 N2 O7	346.17433	11.445	Full match	No results	No results	7345.86918345	8231.29262473	9683.49953973	10951.4825949	9414.14682583	7851.40465662	17897.08292	14630.211858	21534.4577478	14611.0961876	18284.4251202	18148.7842963	0.508797460172726	-0.974836625927	1.39557078810762e-05	1	2.67229968227454
Com_9288_pos	Ethinylestradiol sulfonate	C23 H30 O4 S	402.18734	14.267	Full match	No results	No results	54454.6579809	41573.5148836	42929.1910114	50824.9172393	52831.5774802	30704.6807973	21094.4887939	23189.1904969	23216.1216326	24880.7800055	44887.2115235	48411.2489819	1.47199456266802	0.557772342301	0.0391291499638112	0.833333333333333	1.69284516783507
Com_9297_pos	(1S)-1,5-Anhydro-1-benzyl-D-galactitol	C13 H18 O5	254.11464	12.187	Full match	No results	No results	33590.7993797	47092.1937679	38820.360117	40421.7347232	39096.3161656	45176.653189	46043.42481	53105.4714916	42434.7889892	52319.0314973	43123.2616282	47678.5639011	0.857724486426206	-0.22141378737	0.0332486355121809	0.861111111111111	0.618630314185641
Com_930_pos	4-(2-{4-[(2E)-3-(4-Chlorophenyl)-2-propen-1-yl]-1-piperazinyl}ethyl)benzoic acid	C22 H25 Cl N2 O2	384.16195	5.451	Full match	Invalid mass	No results	1175129.55899	1795900.86552	1755466.01327	1377769.81283	1682997.9911	1628221.24334	1883391.59825	1882294.16557	1781946.85294	1694523.72129	1819707.43869	1753638.03838	0.870554658119257	-0.199993213987	0.0795295959868979	0.861111111111111	0.59074340540768
Com_9312_pos	4-Phenylbenzoic Acid	C13 H10 O2	198.06764	10.975	Full match	No results	No results	51272.6439229	49122.3126594	43045.8994558	54241.9588932	43889.2434668	40440.9513688	45910.666063	39852.9685212	45812.198538	47489.0355446	42583.3919987	48945.3362433	1.04220134174848	0.0596340172345	0.510681389973908	0.638888888888889	0.159932965998663
Com_9324_pos	(2Z)-3-(4-Hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-2-{4-[(1E)-3-{[2-(4-hydroxyphenyl)ethyl]amino}-3-oxo-1-propen-1-yl]-2-methoxyphenoxy}acrylamide	C36 H36 N2 O8	624.24449	10.818	Full match	No results	No results	54907.2080415	47692.6205727	38167.0565847	39124.0011898	54427.8963294	39864.9068713	55954.6459316	46674.7814172	47816.055822	41589.4054689	37812.3623793	48114.9668302	0.986406324251414	-0.0197460454133	0.842286678824554	0.555555555555556	0.134331530391759
Com_9331_pos	Phosphoryethanolamine	C2 H8 N O4 P	141.01894	0.969	Full match	No results	No results	36102.6144245	32942.47419	44712.9125304	34889.8728938	35559.5439249	41497.734868	36695.9876454	46878.0133076	41492.3956523	41165.9034769	34903.1468524	36667.9572263	0.949124986784822	-0.0753300119177	0.435444937095784	0.666666666666667	0.209158069191705
Com_933_pos	Uracil	C4 H4 N2 O2	112.02707	1.223	Full match	No results	No results	361065.552296	359197.195744	388155.159273	372154.853089	327970.837428	361281.349082	350226.770243	424085.26701	359589.057004	415970.558228	373387.147526	393372.483425	0.93662939045429	-0.094449785873	0.13451788010658	0.722222222222222	0.255014263511907
Com_9343_pos	Bis[4-(D-erythro-hexopyranosyloxy)benzyl] (2R)-2-({6-O-acetyl-4-O-[(2E)-3-phenyl-2-propenoyl]-D-erythro-hexopyranosyl}oxy)-2-isobutylsuccinate	C51 H64 O24	1060.38376	5.689	Full match	No results	No results	53305.5280222	25332.4538369	34880.2894935	52285.0224929	31706.7020675	54414.8548979	34013.7291775	46922.5871138	56701.7715144	25940.179688	51033.4165829	32983.5126566	1.01748682581418	0.0250101149283	0.948166932463333	0.527777777777778	0.0856066359037864
Com_9373_pos	Dihydroxycarbazepine	C15 H14 N2 O3	270.09941	9.616	Full match	No results	No results	37137.3658486	31306.7092962	37085.026648	36514.2972189	35400.9704873	37049.4744542	48668.9897496	54069.7626534	40289.3987033	40604.088214	46029.3167385	46857.6711098	0.775692331233149	-0.366443556161	0.00145037428284952	1	0.990944576715946
Com_9378_pos	(3alpha,8xi,9xi,11beta,14xi,17xi,20xi,24S)-11,20-Dihydroxy-24-methyl-22,25-epoxyfurostan-3-yl acetate	C30 H48 O6	504.34376	11.584	Full match	No results	No results	55012.8526099	47122.5471029	45424.2581505	49344.1792643	36973.3009411	52706.8668818	47601.6997363	47500.1123677	37492.2188795	31065.5176461	31490.0314369	38651.2082942	1.22576149960781	0.293678296479	0.0547597539581894	0.777777777777778	0.832157492807739
Com_938_pos	N-Vinyl-2-pyrrolidone	C6 H9 N O	111.06818	8.483	Full match	Full match	No results	831899.912027	819994.784621	862423.930311	923199.643952	899034.961019	925640.200705	1024100.46863	1033944.57688	1043157.78814	1094481.51774	1090639.02071	1047262.81742	0.830839476273678	-0.267358329269	7.54954775364874e-05	1	0.736862925944793
Com_939_pos	Butyl 4-aminobenzoate	C11 H15 N O2	193.10991	10.177	Not the top hit	Full match	No results	1436501.23481	1514908.52884	1474368.5166	1495164.70325	1671317.57057	1591980.47883	1600201.10819	1612134.81151	1559427.56298	1544094.88363	1437449.91793	1801829.28301	0.96118354845866	-0.0571161392621	0.332040710930622	0.694444444444445	0.160100530248683
Com_9423_pos	maurenone	C16 H28 O3	268.203	11.022	Full match	No results	No results	48348.3786971	57389.3761751	46217.0049984	55527.7866888	48213.8853553	45946.2755721	51709.0554872	51368.8533651	46570.6610224	48155.0768735	49734.6618659	44038.3851778	1.03452269646107	0.0489652969259	0.51413517431536	0.444444444444444	0.126487317287438
Com_9426_pos	Olomoucine	C15 H18 N6 O	298.15325	12.502	Full match	No results	No results	30521.0255546	29379.4580764	23245.7667528	17534.9457624	16814.2577425	19815.9009097	24200.2955396	23746.3329001	23251.038925	27480.7831483	20823.8164135	30165.3263309	0.91744212497792	-0.124310943625	0.393059963721685	0.666666666666667	0.498672006688326
Com_9440_pos	Ethyl (2E)-8-hydroxy-2-nonenoate	C11 H20 O3	200.1408	12.306	Full match	Invalid mass	No results	38875.4182836	33371.5036292	42652.714285	41069.9640572	46503.6808325	41173.8677415	47381.2827505	35798.272787	43523.4083801	40904.0554651	55038.8234137	43289.7077756	0.916188709275387	-0.126283311089	0.286824282899582	0.694444444444444	0.33798672167036
Com_9443_pos	Plicamycin	C52 H76 O24	1084.46726	7.415	Full match	No results	No results	42514.4325193	36547.4453996	38246.8168586	56757.9184601	41097.9688369	36254.1337029	51567.6524371	42144.3881718	45471.1666325	36824.4456229	31893.9581487	46909.2019711	0.986687781546729	-0.0193344512114	0.895381948394671	0.583333333333333	0.0528941817238222
Com_9453_pos	(1S,2S)-2-{4-[(2R,3S,4S)-4-(4-{[(1S,2S)-1,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-propanyl]oxy}-3-methoxybenzyl)-3-(hydroxymethyl)tetrahydro-2-furanyl]-2-methoxyphenoxy}-1-(4-hydroxy-3-methoxyphenyl)-1,3-propanediol	C40 H48 O14	752.30773	5.845	Full match	No results	No results	42559.550494	49948.4265446	33292.1892459	36591.4017134	53089.1346482	42588.7451309	33777.5576506	36610.4384937	39261.6403943	41188.3877225	29921.3554422	44246.6795946	1.1469444359955	0.197795501332	0.185626497028317	0.694444444444444	0.523998112018112
Com_9469_pos	L-Threonyl-L-lysine	C10 H21 N3 O4	247.15405	11.331	Full match	No results	No results	16943.7135543	13865.3876345	17032.912765	19121.0104311	17026.6319727	16203.5541611	18811.1051662	22799.5204914	20091.6043904	16796.8207917	15784.1909114	20061.5109452	0.876237939705143	-0.19060541248	0.0930143107098103	0.722222222222222	0.510914076192095
Com_9470_pos	TRIP	C50 H57 O4 P	752.3972	13.667	Full match	No results	No results	12692.9621846	29358.9383399	55810.09305	10870.8809862	23253.0321298	9005.71748776	13234.6915327	7670.61643057	7290.85848122	26096.3756516	12035.0515148	5886.29252964	1.95241707258195	0.965261272303	0.133853042976847	0.75	2.35256573995504
Com_9476_pos	[2-({[5-Methyl-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-1,3-oxazol-4-yl]{4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}methanone	C28 H30 N6 O2 S	514.21501	6.933	Full match	No results	No results	50937.4217927	56905.1804021	48965.9682842	44513.1449608	33569.1915563	37742.5470222	46156.4206393	31830.3133421	39814.5643134	45734.4252498	37357.3160235	36709.580784	1.14743454265903	0.198411855012	0.221913648077802	0.722222222222222	0.539858994485731
Com_9481_pos	Triallate	C10 H16 Cl3 N O S	303.00138	0.953	Full match	No results	No results	26412.1863564	32229.8785823	37825.2061411	52882.6319179	52844.317207	36508.183671	33325.5038635	32589.3628653	48067.2714133	29188.5267993	36356.1795874	32576.2225496	1.12540760095406	0.170447612441	0.471253501120725	0.638888888888889	0.457689686639741
Com_9488_pos	Myxochelin A	C20 H24 N2 O7	404.15677	6.711	Full match	No results	No results	35796.8119339	40071.8359069	44707.0611142	42055.2482179	41059.0052406	36201.9791084	39122.6340938	49326.0751392	43138.511844	46153.052592	42766.0483528	45144.9934903	0.903033139736036	-0.147149161826	0.0579763469064181	0.833333333333333	0.405758191361146
Com_9489_pos	(4aS,5R,8aR)-4a-(5,7-Dihydroxy-4-oxo-4H-chromen-2-yl)-5-{[(1R,3S,4aR,5R,8aS)-3-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylenedecahydro-1-naphthalenyl]methyl}-2-methoxy-6-methyl-4a,5,8,8a-tetrahydro-1,4-naphthalenedione	C36 H42 O9	618.28392	9.201	Full match	No results	No results	36723.5371659	36517.0302919	35435.3678917	33696.238883	52775.2848311	42584.0021911	38139.7895085	27972.9020611	39990.4370766	39580.5424394	38286.1220276	32911.3346853	1.09613714972735	0.132428320974	0.347768118977066	0.444444444444444	0.360618119955049
Com_9490_pos	Sulfolane	C4 H8 O2 S	120.02416	0.527	Full match	No results	No results	5589.87080123	22903.4466687	27826.4508416	25822.2535913	18342.7936766	42704.1788781	31474.0101748	37152.0962691	25756.5046959	32650.273435	36154.2075967	28097.4730558	0.748565333995355	-0.417799856202	0.18495801496401	0.777777777777778	1.84435798682155
Com_9496_pos	Tetrahydropapaveroline	C16 H17 N O4	287.11461	8.672	Full match	No results	No results	44511.7901683	46357.9659182	34049.5250195	47993.6989267	36349.850387	45165.4544772	36685.4950137	46135.0961186	31248.1002997	35367.3204853	40495.4581473	45702.9173292	1.07975872159818	0.110708969757	0.380640944948167	0.638888888888889	0.312468898185241
Com_9500_pos	Methyl 3-anilino-2,3-diphenyl-2-(1-phenyl-1H-indol-3-yl)propanoate	C36 H30 N2 O2	522.23231	14.364	Full match	No results	No results	9455.39762599	10173.524345	9412.03251439	8404.26474566	8483.52458949	8756.80434882	8546.62848205	8239.97014503	7739.09086985	6954.19601716	7379.79496169	7258.70935952	1.18576447193073	0.245817476223	0.00320804530937982	0.944444444444444	0.676879350368769
Com_9515_pos	kaempferol 3-O-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucoside	C33 H40 O21	772.20384	12.548	Full match	No results	No results	56749.3454142	3849.38225094	4231.57362601	3098.63066391	6628.19715186	5389.19934729	2139.70317362	1713.79036827	6034.07942414	1599.74414148	2149.45337423	1790.18802345	5.18224823300809	2.37357812319	0.0552700172675228	0.888888888888889	4.42419837454459
Com_9521_pos	Ethyl chloroformate	C3 H5 Cl O2	107.99775	0.855	Full match	Invalid mass	No results	43517.6180177	47463.3955556	42708.4990411	43442.5282107	35282.7597388	40580.5277836	28752.9369692	35359.8414059	38454.8762581	45324.9661842	44549.1615432	34352.5251592	1.11552768283398	0.157726315816	0.185268432940063	0.666666666666667	0.465759324257436
Com_9522_pos	(+)-Goniothalesdiol	C14 H18 O5	266.11436	11.052	Full match	No results	No results	30911.6175774	28951.4397767	39959.3166754	25423.5536993	32373.9675543	32292.6628927	39160.0829287	43340.8303491	35383.9816212	39203.9096171	34318.9833728	27183.3221597	0.868802752927949	-0.202899420349	0.150967059754475	0.75	0.558147325436102
Com_953_pos	3-Indoleacrylic acid	C11 H9 N O2	187.06296	8.747	Full match	No results	No results	1841100.42832	1731484.97852	1745173.41538	1850623.56662	1287282.0989	1766450.78999	1682794.86631	1417652.32583	1734530.46885	1600802.67515	1657931.86824	1466949.06219	1.06918496458742	0.0965114549386	0.363337772875288	0.805555555555556	0.248848249981872
Com_9548_pos	1,3-Dihydroxy-4-methoxy-10-methyl-9(10H)-acridinone	C15 H13 N O4	271.0832	9.537	Full match	No results	No results	41834.8219556	46560.6375031	47699.7492684	45276.4268484	46973.4867744	47040.5818969	49586.3100376	52190.268273	54730.6120887	49103.1292027	46366.8098635	46636.0187834	0.922215601897277	-0.116824021645	0.0364290594767178	0.805555555555556	0.317266719746745
Com_9549_pos	Indometacin farnesil	C34 H40 Cl N O4	561.26689	6.24	Full match	No results	No results	26850.2172341	46816.5340769	34247.6218571	34026.4868113	48825.8083314	37776.2069246	44762.7551733	32916.2743529	48698.0594028	44021.7045497	47722.3689244	51900.9691809	0.846385716217871	-0.240612814453	0.147580729869776	0.694444444444445	0.711646947141196
Com_9552_pos	(5R,5'R,6S,6'S,10aR,10a'R)-1,1',5,5'-Tetrahydroxy-6,6'-dimethoxy-3,3',10a,10a'-tetramethyl-5,5',6,6',7,7',10a,10a'-octahydro-9H,9'H-2,2'-bixanthene-9,9'-dione	C32 H34 O10	578.21684	8.602	Full match	No results	No results	45125.7639723	51202.9952651	43196.786658	41068.00964	41921.1501667	45447.2199101	40859.7155314	41069.4104515	38665.9375528	40394.7140925	40667.0037969	38368.4528721	1.11639064282886	0.158841937434	0.0187500639323385	0.972222222222222	0.426753008517669
Com_9574_pos	1,1,1,3,5,5,5-Heptamethyl-3-[4-(trimethylsilyl)butyl]trisiloxane	C14 H38 O2 Si4	350.19414	9.105	Full match	No results	No results	38686.9433444	40120.9134273	42630.530747	37403.4055247	45408.1831763	52259.825796	35851.4714838	31174.5807263	45692.6951257	44785.6573732	39983.4458326	39791.6134725	1.08104510047468	0.112426712595	0.325087632236868	0.638888888888889	0.337620023183791
Com_957_pos	3,4,5-Trifluorophenylalanine	C9 H8 F3 N O2	219.05012	6.789	Full match	Invalid mass	No results	1067558.4008	1207253.03617	1247112.56892	1220428.05453	1267246.48828	1305129.94145	1367861.94079	1415946.26198	1409483.48989	1452031.54781	1436933.19046	1459127.29406	0.856386825093561	-0.223665493837	0.00186203788697068	1	0.62253383052112
Com_9582_pos	[(3S,4S,5R)-3,4,5-Trihydroxy-6-oxo-1-cyclohexen-1-yl]methyl acetate	C9 H12 O6	216.06275	1.349	Full match	No results	No results	31126.4851409	33313.8968914	30843.5441338	27188.9503064	30643.7484044	31540.6905451	25680.5135055	28235.94567	38965.7530849	29756.7068567	45650.130291	34516.9358622	0.910512158582936	-0.135249812435	0.442510915390612	0.555555555555556	0.300058345823945
Com_958_pos	Pamapimod	C19 H20 F2 N4 O4	406.14376	5.436	Full match	Invalid mass	No results	1104717.82076	1723279.26267	1675408.41735	1298188.58609	1609583.66015	1546750.60749	1809466.62585	1810580.63193	1705549.0796	1627805.54989	1736980.98986	1674986.25755	0.864217013221358	-0.210534462376	0.0776511184818443	0.861111111111111	0.623475315684644
Com_9599_pos	N~2~-[(5-{[(3-Chlorophenyl)amino]methyl}-2-thienyl)methyl]-3-cyclohexyl-N-(2-methoxyethyl)alaninamide	C24 H34 Cl N3 O2 S	463.20399	7.995	Full match	No results	No results	51762.6688761	50317.6953858	46309.6060593	43486.3342305	41423.7180718	42105.2771385	42339.7453522	37743.0115977	42736.8156664	43749.9015744	32184.5666006	37318.4539133	1.1666132477933	0.222326362272	0.0297008366997088	0.805555555555556	0.624983985675791
Com_9604_pos	Ethychlozate	C11 H11 Cl N2 O2	238.0504	14.443	Full match	No results	No results	42329.0077741	39734.1775116	41616.0139013	37829.0964407	37776.0041791	43836.2021983	36765.0799047	31396.7509751	31652.904895	46027.3649397	38409.6721871	32414.1903353	1.12209826764195	0.166199025351	0.105549203665055	0.777777777777778	0.487316854974572
Com_9608_pos	(1S,2R,11S,15S,16S,17S)-2,7,15,17-Tetrahydroxy-5-methoxy-11-methyl-10,19-dioxatricyclo[14.2.1.0~3,8~]nonadeca-3,5,7-trien-9-one	C19 H26 O8	382.16399	13.798	Full match	No results	No results	30496.3490441	28009.3725074	25886.2478556	25741.8408277	18214.541931	18946.698844	17708.5728523	15611.6793893	18210.8792437	14799.1269379	13954.3714615	12757.4486278	1.58310146725722	0.662753726491	0.00203616930947125	1	1.78585447107559
Com_9620_pos	yatein	C22 H24 O7	400.15074	8.423	Full match	No results	No results	38090.930797	53858.3702302	43427.2051663	44820.0267086	46936.6626216	48208.210014	47475.3393928	46387.2835978	40059.659907	40484.7252813	45704.3232995	45076.1359588	1.0382896605131	0.0542089807757	0.555028857616855	0.583333333333333	0.155998048250533
Com_963_pos	2-(1-Ethyl-2-pyrrolidinyl)-5-[5-(ethylsulfonyl)-2-methoxyphenyl]-1H-pyrrole	C19 H26 N2 O3 S	362.16753	0.984	Full match	Invalid mass	No results	1630542.22252	1656343.83067	1551994.3471	1601428.55358	1542339.35088	1635200.57757	1783329.65146	1526552.68819	1649566.47476	1737440.21053	1681773.12008	1632456.85637	0.96071666723616	-0.0578170780852	0.158497615037859	0.75	0.15527151010363
Com_9640_pos	(1S,2S,3aR,5S,5aR,8aR,9S,10R,11R,11aR)-10-(Acetoxymethyl)-3a,5,8a,9,10-pentahydroxy-2,5,7,7-tetramethyl-11-{[(2Z)-2-methyl-2-butenoyl]oxy}-4,8-dioxotetradecahydro-1H-dicyclopenta[a,e][9]annulen-1-yl benzoate	C34 H44 O13	660.27674	6.245	Full match	No results	No results	48726.602049	47597.7934896	48100.9501433	52596.331533	49631.5473627	51620.1030973	50219.301097	52178.6694591	40683.167607	51142.3270407	50750.8586936	30052.0854688	1.08452613100783	0.117064814302	0.322480081379408	0.472222222222222	0.390729415684756
Com_964_pos	glisentide	C22 H27 N3 O5 S	445.16832	1.083	Full match	No results	No results	1466219.20184	1250516.36274	1374945.93976	1473694.61515	1721179.06104	1491805.91362	1416619.05169	1322056.40771	1518480.31924	1272275.65518	1221134.47481	1512654.90859	1.06234134223504	0.0872473947917	0.321293863124433	0.611111111111111	0.242424703752893
Com_9652_pos	Talmapimod	C27 H30 Cl F N4 O3	512.19841	6.898	Full match	No results	No results	28305.2730617	26899.6445908	37213.0888248	46435.8341653	23150.953472	41739.5209935	53561.3882288	36800.5747647	40824.2043646	32964.6980451	29642.8491453	33148.5881356	0.897780240609036	-0.155565750794	0.417986479355156	0.611111111111111	0.486662199962229
Com_9655_pos	Dutasteride	C27 H30 F6 N2 O2	528.22269	10.763	Full match	No results	No results	16120.8931763	20883.9675649	18570.8132764	21102.9481774	20623.5617884	17469.9721502	20517.4092745	21790.6956927	15361.9328059	22834.1531957	19407.9415644	21707.0697292	0.943700945233738	-0.0835983467224	0.475979047695162	0.666666666666667	0.222223642154972
Com_9663_pos	Bis(2-methyl-2-propanyl) 2-[(4-methoxyphenyl){[(4-methoxyphenyl)sulfonyl]amino}methyl]-4-methyl-2,3-pentadienedioate	C29 H37 N O8 S	559.22616	7.962	Full match	No results	No results	43354.504211	46444.2837492	46926.8866504	39270.9464074	40475.7501721	43603.2241586	30934.9096016	42374.8081003	47314.1952445	50444.0987141	43400.2765067	42941.7699305	1.01035521793786	0.0148626009575	0.803499217263046	0.472222222222222	0.0838968141571226
Com_9665_pos	N~6~-[(2R)-3,4-Dihydro-2H-pyrrol-2-ylcarbonyl]-L-lysine	C11 H19 N3 O3	241.14191	6.569	Full match	No results	No results	55224.0853066	41699.7445063	40327.8230055	38673.6387606	48386.2249512	48265.8087263	32012.8180453	49084.4671867	38176.9283018	35031.2941382	45298.8423743	42899.9581443	1.1240102383759	0.168655176828	0.196542742807789	0.694444444444444	0.474666749077374
Com_9669_pos	Risperidone	C23 H27 F N4 O2	410.21379	7.844	Full match	No results	No results	48290.5636327	42795.7040908	41647.8770929	39686.8163652	39973.6016245	44680.8345381	35697.9586237	42582.3133589	49521.2705682	41811.3458732	39619.1617674	51557.5032908	0.98575803329387	-0.0206945324698	0.894831332663498	0.5	0.0515805173681722
Com_966_pos	2-{[2-({[(5-{[5-(4-{[1-(2-Amino-7-methyl-4-oxo-1,4,5,6,7,8-hexahydro-6-pteridinyl)ethyl]amino}cyclohexyl)-2,3,4-trihydroxypentyl]oxy}-3,4-dihydroxytetrahydro-2-furanyl)methoxy](hydroxy)phosphoryl}oxy)-4-carboxybutanoyl]amino}pentanedioic acid	C35 H58 N7 O19 P	911.35015	6.984	Full match	No results	No results	1123688.20867	1260757.00108	1210352.60396	1152661.74387	1134902.20457	1558375.8141	1227041.18625	1281986.92211	1228818.23299	1204354.44605	1422101.65524	1238068.27474	0.978739113476736	-0.0310037395033	0.649745633265334	0.694444444444444	0.141468286165303
Com_9680_pos	cholesteryl sulfate	C27 H46 O4 S	466.31406	8.485	Invalid mass	No results	No results	48486.3688139	43220.3830327	51850.986255	41069.896226	36368.126896	39331.04375	53159.2603698	42588.3403129	43563.7484031	52378.925873	33640.546008	39502.8108134	0.982982422676813	-0.0247624758227	0.894614551207919	0.583333333333333	0.154861732964812
Com_9684_pos	C-75	C14 H22 O4	254.15105	8.434	Full match	No results	No results	48036.091266	53594.9435958	48515.2969565	49175.2612688	48169.0250968	47351.5739104	48366.1934831	41775.5711519	41467.0706084	45499.4444233	46178.5938713	45595.3762117	1.09654762398323	0.132968470828	0.0138842422388105	0.916666666666667	0.36706463347057
Com_9693_pos	Tangeritin	C20 H20 O7	372.1193	7.853	Full match	No results	No results	42460.5320056	40358.5572147	45868.7870648	39530.026296	46184.8881076	37036.8262314	44653.8264893	35865.4087967	38227.8297429	40412.8241072	44901.1613675	41126.1776131	1.0255004669347	0.0363281487112	0.62759367797344	0.583333333333333	0.105065007121403
Com_9718_pos	2,3,4-Trihydroxy-3-methylbutyl phosphate	C5 H11 O7 P	214.02375	0.943	Not the top hit	No results	No results	18935.7094484	34880.6934528	30931.6730997	29642.7703455	31165.8931582	26745.1695859	33019.6086356	34613.5662733	26864.5283826	40014.1980559	48501.8225917	51039.0577431	0.736166893006441	-0.441895224776	0.0477077583298705	0.833333333333333	1.1896654908291
Com_971_pos	Dibutyl sebacate	C18 H34 O4	314.24437	14.705	Full match	Full match	No results	1217375.39627	1373180.49622	1370197.42785	1449022.83736	1402169.04947	1264832.12073	1521348.7919	1538443.81692	1449217.29614	1421033.75077	1559178.31063	1389712.85334	0.909656112125046	-0.136606845288	0.0178068651026406	0.916666666666667	0.377999477126781
Com_973_pos	subereamine A	C16 H21 Br N4 O4	412.07489	0.953	Full match	No results	No results	1741147.27934	1429787.27637	1442893.94801	1704076.17517	1571028.20816	1676484.72357	1609575.50313	1797911.21325	1580150.91116	1444737.35928	1400043.6024	1584526.34148	1.01576654435304	0.0225688627346	0.75839226130164	0.527777777777778	0.0635127350124894
Com_9745_pos	3-[(2-Isopropylphenyl)sulfanyl]-2-phenyltetrahydro-2H-pyran	C20 H24 O S	312.15354	8.441	Full match	No results	No results	18466.5583346	26896.1126931	31001.9135197	32334.1049003	31417.7817592	38814.8304662	36504.3214807	36322.0430213	36535.4699847	35115.5379219	40206.2086932	48520.940604	0.76727200812526	-0.382189971911	0.0411592227399923	0.888888888888889	1.15355854376466
Com_9751_pos	(7S,10aS)-7-Pentyloctahydro-2H-pyrido[1,2-d][1,4]oxazepin-2-one	C14 H25 N O2	239.18755	11.632	Full match	No results	No results	42402.0841917	49791.1747782	49805.6421939	38021.4340161	36381.9342538	36564.2437169	39746.2846224	47932.058249	51860.5726085	36661.3365436	44216.9456794	47586.641971	0.943891376550437	-0.0833072517503	0.470389002269048	0.638888888888889	0.272335826119901
Com_9753_pos	Matricin	C17 H22 O5	306.14559	9.882	Full match	No results	No results	53817.3712058	43444.6220047	51841.0339837	53524.4484619	40180.3154581	47742.2577275	23537.6645036	25405.7363941	19276.5812135	22647.9903716	26767.8331176	23512.5196138	2.05847322949652	1.04157468649	8.73391919630085e-07	1	2.85248676161214
Com_9754_pos	chelirubine	C21 H16 N O5	362.10258	13.529	Full match	No results	No results	47784.667875	43684.4847362	42826.6500251	38327.0929636	33805.4469546	37046.7795438	34631.0215089	34898.3102358	44186.9878151	33133.1949649	27471.3409375	33666.8248682	1.17062280665627	0.227276291358	0.0752703388749177	0.805555555555556	0.649854738482442
Com_9755_pos	3-Methoxy-2-{[(2-pyridinylcarbonyl)amino]methyl}phenyl 2-methylpropanoate	C18 H20 N2 O4	328.14086	5.564	Full match	No results	No results	37810.8682408	40207.1871593	40441.8472995	31751.5534677	41704.2094547	40541.7306005	38856.1914822	47379.1112204	38380.314104	41375.4053396	47944.0900138	42079.9438015	0.907983303362664	-0.139262326421	0.11873894787553	0.75	0.38282808776007
Com_9760_pos	Methyl {(1R,2S,3R)-3-acetoxy-2-[(1aR,3S,3aR,4R,5R,6R,7aS)-4,5-diacetoxy-3-(3-furyl)-3a-methyl-7-methyleneoctahydroindeno[1,7a-b]oxiren-6-yl]-2,6,6-trimethyl-5-oxocyclohexyl}acetate	C33 H42 O11	614.27056	6.386	Full match	No results	No results	33493.0359129	35071.6506977	36169.5519688	32459.0329593	23585.9089082	32172.4912948	32962.8302532	52988.8608132	51303.2977481	48288.4062136	46456.1086235	45369.4621932	0.695649822084511	-0.523566833462	0.00329326248764493	0.916666666666667	1.43277020158767
Com_9763_pos	4-(1-Pyrenyl)butyl N-[(9H-fluoren-9-ylmethoxy)carbonyl]valinate	C40 H37 N O4	595.2722	6.448	Full match	No results	No results	37240.3842499	51219.4309175	34034.9539425	49336.3063609	40470.7579574	49304.7282436	35221.3331625	39527.939471	41488.7159638	47747.5981748	38305.7510124	35582.0123792	1.09977246922267	0.137205076952	0.319726232192144	0.666666666666667	0.368874965745686
Com_978_pos	2-Formylpyridine	C6 H5 N O	107.03689	1.085	Full match	No results	No results	1210713.75332	1274906.17062	1375901.88053	1238758.53639	1006823.86632	1541299.35973	1235099.7646	1276981.10175	1393110.8051	1040035.48044	1327463.25572	941061.955042	1.06025313628845	0.0844087505138	0.499307120435361	0.555555555555556	0.237561534789303
Com_9792_pos	2-(4-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-6-hydroxy-3-methylene-6-phenylhexyl)benzoic acid	C26 H36 O4 Si	440.23721	10.586	Full match	No results	No results	31440.330764	37419.1411074	32053.8599722	41736.8779853	37699.9569923	43195.4793899	47621.9100093	45412.1667043	39248.5068404	42601.1780639	51433.8742632	35278.7999826	0.854543929365973	-0.226773436749	0.0699960692643576	0.805555555555556	0.630605232363535
Com_9802_pos	1-{5-[2-(3-Methyl-3-buten-1-yl)phenyl]-2-thienyl}ethanone	C17 H18 O S	270.10674	8.341	Full match	No results	No results	32564.9210795	26736.1354829	35037.9084004	33714.4013428	32853.0079422	32970.0279056	35787.529187	42213.3435663	35332.149368	38889.8567322	37725.3751933	37803.1477981	0.85126326592462	-0.232322718903	0.00711891544794139	1	0.644082577922931
Com_9825_pos	(12E,25E)-5,16,21,32,33,36-hexabromo-4,13,20-trihydroxy-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.2~14,17~.1~3,7~.1~19,23~]octatriaconta-1(32),3(38),4,6,14,16,19(35),20,22,30,33,36-dodecaene-11,26-dione	C34 H26 Br6 N4 O9	1107.6852	15.017	Full match	No results	No results	53468.4290046	32485.8512857	31633.664356	35509.8038061	34262.0331812	35878.1314321	38056.2094392	31547.6132189	47743.9762509	33495.7366843	34663.2566414	33424.2529497	1.01967225743463	0.0281055163591	0.902296265924029	0.527777777777778	0.143807556615913
Com_9835_pos	flumetasone	C22 H28 F2 O5	410.19032	8.137	Full match	No results	No results	39469.1306434	38526.6017241	34451.1888609	37115.6733197	38678.3527366	35128.6930018	35944.3484494	39262.0258679	39800.3322038	35583.1847939	46967.3581848	45634.9109942	0.918490299328588	-0.122663610551	0.170256187826532	0.75	0.31932812141183
Com_9845_pos	1-(4-Hydroxybenzyl)-2-methoxy-9,10-dihydro-4,5-phenanthrenediol	C22 H20 O4	348.13741	11.893	Full match	No results	No results	31372.0928074	34597.7558962	37067.9993042	33468.6571854	29009.9955125	35301.8113153	45508.0423604	37345.7275905	40389.9022033	40892.8203275	41539.8324471	37888.2893938	0.824497074747554	-0.278413719787	0.00203936252736226	1	0.767515686213941
Com_9849_pos	Pyrazinoic acid	C5 H4 N2 O2	124.02708	0.791	Full match	Invalid mass	No results	34471.5350463	43478.0379845	35017.5846254	35834.2757957	42797.0729467	43156.4633119	40758.6100404	52192.8609075	42343.7630958	34831.4575537	33759.4924225	32460.2676997	0.993266317317139	-0.00974750587512	0.984790004415653	0.638888888888889	0.0378933347250482
Com_9873_pos	4-hydroxyprotoasukamycin	C31 H34 N2 O6	530.23918	11.437	Full match	No results	No results	35104.7351876	42263.3508771	32845.4745031	40099.8582292	36510.2728587	41390.3987407	32825.3254514	39448.5685567	42057.728777	50537.2820031	40365.5268794	43923.1979365	0.915942613352927	-0.126670883055	0.267832354487738	0.666666666666667	0.336416963758672
Com_9877_pos	timefurone	C15 H14 O5 S	306.05696	8.07	Full match	No results	No results	53077.1961528	44546.5558824	50965.8220833	52332.4313195	44739.4868916	49289.1825623	27973.732425	24312.9590625	24413.912306	27900.862762	23872.0434189	33550.4786926	1.82041361478946	0.864266281309	9.44104349059492e-06	1	2.38950032790588
Com_9878_pos	Ustiloxin	C28 H43 N5 O12 S	673.25991	8.976	Full match	No results	No results	38627.7952759	33649.3204975	31984.3901079	37691.2496686	38240.2150222	41408.4001507	51265.5122118	43630.6018375	47449.7961538	40913.8510334	42259.051332	40295.9417974	0.833668436695432	-0.262454380097	0.00764973057642143	0.944444444444444	0.719911338224359
Com_9880_pos	Chaetomellic acid A anhydride	C19 H32 O3	308.23406	11.113	Full match	No results	No results	18306.0087533	13840.6357924	19330.1388233	17630.2332717	12956.3174781	16716.1162459	18977.7575585	20908.2640428	15700.0248887	17705.7514992	15026.048828	17659.5692097	0.93208019281794	-0.10147401039	0.386095228138966	0.638888888888889	0.303393390443497
Com_9883_pos	Hopantenic acid	C10 H19 N O5	233.12683	10.194	Full match	No results	No results	30739.9870077	26941.1672176	29640.3155656	33418.5993905	29675.7472132	39425.5367322	33641.2866736	42750.3772021	37077.4707908	36638.2536676	42110.4998838	39847.4138736	0.818051433867301	-0.289736541387	0.0121987155561284	0.916666666666667	0.814742923570444
Com_990_pos	THTC	C5 H8 O2 S	132.02428	1.162	Full match	No results	No results	86748.2614613	81870.6607254	79900.4142622	85211.6826	80610.836206	87505.6325254	83964.7191868	82825.9037776	83995.3119232	88792.775183	88507.0077702	81457.3986573	0.984897001904983	-0.0219552359127	0.493332602996414	0.638888888888889	0.0609916069086303
Com_992_pos	Glycerophosphoglycerol	C6 H15 O8 P	246.04971	1.34	Full match	Invalid mass	No results	1271617.03484	1371378.62936	1415800.27927	1325734.49329	1315801.30483	1481869.72287	1203251.90236	1320052.55668	1264371.90282	1022572.96111	1262459.03664	1309464.06351	1.10837311776062	0.148443625546	0.0465459041807896	0.916666666666667	0.419996367909801
Com_9934_pos	Decursin	C19 H20 O5	328.12995	6.55	Full match	No results	No results	31969.6814922	37956.9630121	35674.471694	31817.2354712	41713.2477738	43575.7743285	40019.8524751	32652.684127	40019.3028787	42504.7669188	40924.5359014	49100.9667265	0.908186356666661	-0.138939731013	0.233069614494294	0.694444444444444	0.398425912988766
Com_993_pos	(2S,4S)-4-hydroxy-2,3,4,5-tetrahydrodipicolinic acid	C7 H9 N O5	187.04771	1.976	Full match	No results	No results	1565256.90299	1438244.2077	1325993.75061	1149524.16332	1510675.79433	999678.525357	1243912.47006	1450380.85433	1272036.58271	1431683.45665	1474049.44273	1497200.8008	0.95460887829575	-0.0670183407163	0.496336207904782	0.527777777777778	0.278960666274096
Com_9947_pos	4-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)benzenesulfonamide	C14 H16 N6 O2 S	332.10701	6.32	Full match	No results	No results	38144.0768319	33652.4420896	44978.7650601	35963.932265	40310.4137736	39420.0532115	40335.2106678	38317.6230714	37205.1320827	37449.1323882	44319.784647	39116.7002438	0.9819471353216	-0.026282738028	0.682102026712017	0.444444444444444	0.082349429206258
Com_9960_pos	(2,5-Dimethyl-1,4-phenylene)bis(methylene) bis(N-carbamimidoylcarbamimidothioate)	C14 H22 N8 S2	366.14123	7.077	Full match	No results	No results	41305.5013307	37191.3149399	37344.5092772	38561.6671059	40938.1298966	40411.6576055	40143.3455408	38324.7462678	38925.981367	49669.0189808	39680.7515371	38631.7623948	0.960783282063348	-0.0577170469809	0.438174444440037	0.444444444444444	0.144877411049986
Com_9967_pos	(2E,5S,7S,10S,16R,19S,22S,25E,27S)-16-sec-Butyl-22-(4-methoxybenzyl)-2,5,17,19,20,25-hexamethyl-7-(2-methyl-2-propanyl)-8-oxa-29-thia-14,17,20,23,30-pentaazatricyclo[25.2.1.0~10,14~]triaconta-1(30),2,25-triene-9,15,18,21,24-pentone	C45 H67 N5 O7 S	821.47728	13.657	Full match	No results	No results	33964.3336677	10772.4527316	50844.9239509	7505.6990788	45519.0806557	6209.9168827	13546.5297238	8222.20424516	6374.43647273	12118.21245	4807.27838847	4064.13615174	3.15097887886359	1.65580008395	0.0725380900032252	0.75	3.65042906450532
Com_9978_pos	1,3,4-Trihydroxy-5-oxocyclohexanecarboxylic acid	C7 H10 O6	190.04741	12.345	Full match	No results	No results	25802.1351999	23581.7650679	20139.7020813	18569.1481116	20470.2927869	17673.8919194	18655.7680584	20617.757482	18454.4636529	23145.8853487	25818.7068837	21225.5035258	0.986857606685267	-0.0190861611166	0.853408962041312	0.583333333333333	0.160937257235497
Com_997_pos	8-Hydroxyquinoline	C9 H7 N O	145.05251	5.857	Partial match	Full match	No results	775810.250202	745094.268049	754656.264536	884566.799389	735317.900364	926938.778426	812688.306742	814946.820709	704637.396574	749923.856468	871556.748854	827602.708717	1.00858091811017	0.0123268355355	0.895756379982466	0.5	0.0980237696042367
Com_999_pos	3-Isopropyl-1-[(4-methylphenyl)sulfonyl]-4-piperidinecarbaldehyde	C16 H23 N O3 S	309.14117	1.095	Full match	No results	No results	948250.028207	984444.506049	1006334.52272	944892.040849	917329.594203	1098665.17667	966969.718449	990407.882916	974073.635898	1032065.00324	1055999.7277	779981.591034	1.01731500159028	0.0247664647084	0.70584287409481	0.555555555555556	0.082701017585561