ID	Name_des	Formula	Molecular Weight	RT [min]	ChemSpider_Results	mzCloud_Results	TCM_Results	pos_FB1	pos_FB2	pos_FB3	pos_FB4	pos_FB5	pos_FB6	pos_C1	pos_C2	pos_C3	pos_C4	pos_C5	pos_C6	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	41466.5242232	44562.7055486	46245.3637077	48157.0006549	34797.9784576	48271.5827614	4376.25572054	4249.7492836	4809.00228462	5399.33904182	4400.06593434	4679.07122177	9.43992373718047	3.23877520446	5.0868504425625e-11	1	2.64962099851077
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	1625859.82331	1476565.99562	1421898.03711	1565361.3863	1532253.27657	1535944.34251	1513061.31103	1450873.2903	1736333.42336	1476167.68242	1453922.00253	1368860.16487	1.01763097517168	0.0252144898922	0.623168755871026	0.694444444444445	0.0228473695671272
Com_10028_pos	diaziquone	C16 H20 N4 O6	364.13707	6.172	Full match	Invalid mass	No results	40176.7828297	40444.6694008	38246.4570178	42921.6913741	40976.2463189	37611.6482599	38821.854189	41057.2620477	37981.3981598	33119.2443846	42135.824507	42796.0801009	1.01893010183577	0.0270550866424	0.634745242859074	0.5	0.0257886226616711
Com_10032_pos	1-Chloro-3-isopropylcyclohexane	C9 H17 Cl	160.10157	5.788	Full match	No results	No results	40518.3970422	34132.809903	37069.5754203	27940.355202	37826.4367833	46400.7831575	24095.3535905	32476.784238	32859.4240635	27854.8038442	35344.120842	29063.01612	1.23223095038344	0.301272677905	0.0465461470837206	0.861111111111111	0.242057546656871
Com_10048_pos	3,4,5-Trimethoxyphenylacetic acid	C11 H14 O5	226.08343	8.584	Full match	No results	No results	26558.8542072	30861.1436059	32050.1096333	23970.3735697	29064.0461725	27291.5350609	26363.7314427	17640.5193693	24163.5948098	22978.9811109	21315.8139411	21338.8794069	1.26901444876778	0.343708495536	0.00729290835698211	0.944444444444444	0.285153935376368
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	6508.6419174	7154.4346353	6739.50556233	6336.58528187	6838.07710778	6050.89022246	45624.8185924	44465.5371244	43508.1481463	42344.8055834	42623.1728161	48765.2691168	0.148235795122216	-2.75403423152	6.75998503273585e-14	1	2.25636220471934
Com_10064_pos	Propionyl L-carnitine	C10 H19 N O4	217.13204	13.624	Full match	Invalid mass	No results	48914.1910024	23701.832631	43373.7567481	35304.942212	26649.1158321	35448.4970187	37680.1748972	35805.4662575	42446.343019	47206.8395172	37078.1095953	42583.9269701	0.878878004052554	-0.1862651743	0.242571457138888	0.694444444444444	0.184093441657338
Com_1006_pos	1-Linoleoyl-sn-glycero-3-phosphocholine	C26 H50 N O7 P	519.33135	14.429	Full match	Invalid mass	No results	152415.200678	131124.382257	116664.855	115192.885159	118340.485592	108196.693463	1397143.84467	1534616.39778	1728308.31271	1589556.85802	1305918.69185	1656750.5739	0.0805374261253196	-3.63419682347	5.61284726536422e-12	1	2.97924195904145
Com_1008_pos	hexadecandioic acid	C16 H30 O4	286.21309	13.895	Full match	No results	No results	1131676.62631	1415019.61502	1421358.6596	1363477.17072	1366025.56966	1466528.78536	1558215.56313	1461272.56402	1721782.57901	1417500.73211	1425029.63278	1600981.67746	0.888870934698419	-0.169954141961	0.0368844709177244	0.888888888888889	0.140457914972583
Com_1009_pos	Ectocarpene	C11 H16	148.12492	11.581	Full match	Invalid mass	No results	1628914.20279	1683801.94215	1509177.33511	1520775.53746	1476040.37639	1494378.13056	1468327.20089	1539836.43717	1432702.26499	1448160.14735	1348876.266	1325777.69216	1.08750998579477	0.121028648217	0.0232680346142319	0.888888888888889	0.099255287077058
Com_1010_pos	Tris(2-chloroethyl) phosphate	C6 H12 Cl3 O4 P	283.95277	10.382	Full match	Full match	No results	1334422.34382	1267491.65282	1378681.206	1277612.21128	1440408.17891	706887.708141	1385819.27328	1172748.69956	1368805.50314	1150253.05755	1296476.63568	1371027.01838	0.956149621969792	-0.0646917005477	0.57326841159164	0.5	0.0797865425410319
Com_10111_pos	Aflatoxin G1	C17 H12 O7	328.05705	7.913	Full match	No results	No results	48716.0796761	40234.5438532	42576.4190159	40158.8444358	43469.4554391	47492.8023692	35677.076092	36161.6710555	39154.4192854	31792.5695032	34059.1127472	33189.9189885	1.25049841843191	0.322503232871	0.000575240181371507	1	0.263548271767436
Com_1011_pos	3,4-Dihydroxybenzaldehyde	C7 H6 O3	156.04199	1.152	No match	Invalid mass	No results	814597.764444	1490112.51522	1216998.65903	1241228.52987	1390867.68127	1382135.27369	1050984.06361	981700.324045	1314563.67862	1549207.71552	1465340.54442	1563255.81756	0.95090105236006	-0.0726328680984	0.676833517735843	0.611111111111111	0.0622444114846793
Com_10126_pos	Ubenimex	C16 H24 N2 O4	308.17224	5.78	Full match	No results	No results	34398.115093	37034.601639	31861.2454226	30555.3866253	44008.1654086	34913.7336877	33240.7156934	37798.5574098	33160.9003346	42103.7458046	36623.259968	43520.7550323	0.939603395313637	-0.0898761682621	0.385912657232817	0.638888888888889	0.0760497939617066
Com_1012_pos	thiazol-2-yl)benzene-1,4-diamine	C17 H15 N5 S	321.10478	1.343	Full match	No results	No results	1335369.97256	1300496.52286	1345237.88522	1368719.0797	1321486.06524	1275303.26659	1361438.14425	1407529.63653	1531666.95435	1375342.6375	1420241.79467	1297297.6478	0.946756046032336	-0.0789353656242	0.0665122714612585	0.833333333333333	0.0635045336944718
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	36785.5777645	38605.566052	43897.2952712	45680.5561677	48184.48903	42034.7671801	33539.4449197	45707.6427567	32758.5488209	41647.5612152	34102.756407	47311.3496563	1.08559653923155	0.118488026716	0.292802115512593	0.666666666666667	0.10560670127065
Com_10183_pos	(4-Methoxyphenyl)(3-thienyl)methanone	C12 H10 O2 S	218.03981	0.538	Full match	No results	No results	33911.7756435	37289.7061901	38181.4469375	36213.8859367	36426.9132559	27959.1117875	35846.1381711	40483.6816456	38473.4810841	40982.1412546	43251.5244912	47529.7650949	0.851626812214657	-0.231706723256	0.0251451175674922	0.888888888888889	0.191318744460949
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	30998.1428125	29157.1347203	29285.5238723	39183.2052254	29983.6570839	30569.1255583	39648.8672958	25945.9068202	37678.1402279	38565.4259904	38677.5545916	47527.161467	0.829566101529368	-0.269571152224	0.0939664920869101	0.75	0.209390968518
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	33029.9104242	39581.0193538	48958.7528988	30857.617263	37773.6699424	41558.5205425	5955.31169889	6010.40712163	6289.38787533	5984.04243304	6189.41265984	6150.42103539	6.33586481994461	2.66354155485	9.18802473772818e-07	1	2.16856667886805
Com_10192_pos	Diethyl ethoxymethylenemalonate	C10 H16 O5	216.09891	10.501	Full match	No results	No results	42030.0269145	38888.5340749	23267.6731083	47322.8412348	47856.1251516	46653.2831632	19531.9250325	16547.7225006	19071.3284717	16368.7175908	18835.7789153	20782.2828834	2.21363552623916	1.1464177028	0.00058119540659172	1	0.910509568445803
Com_10208_pos	santacruzamate A	C15 H22 N2 O3	278.16207	7.88	Full match	No results	No results	4642.66425487	4828.07935802	5019.94262115	4868.83030071	4781.31700856	4756.17034097	43036.4172855	47614.9350181	40818.5963617	42448.9851886	43447.7348337	38456.3602699	0.112957007827003	-3.14615431691	2.0999026500846e-10	1	2.57506827874408
Com_1020_pos	HC Blue No. 1	C11 H17 N3 O4	255.12121	0.982	Full match	No results	No results	1150798.57419	1270774.40894	1069981.60883	1163843.75576	1105442.47681	1123507.12646	996462.455409	895619.521694	1221867.6368	1077373.10118	1005677.35497	1202850.21339	1.07570453152638	0.105281860944	0.195863357055035	0.694444444444444	0.0917391883514621
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	1218814.12012	1379137.54779	1308624.90558	1362851.34726	1275431.17053	1305860.11202	1381539.02119	1476039.46786	1476957.58504	1419518.72728	1372153.51664	1480428.8175	0.912170349428214	-0.132624819482	0.00300170605184737	0.972222222222222	0.109054873506094
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	38873.7409283	39023.5489749	38863.5236512	39782.3591466	44615.5282707	34690.4130216	46465.5523912	43980.1824741	46886.9092715	40375.3873447	40165.5032747	39407.2178734	0.916699409430155	-0.125479350834	0.0845489533438596	0.861111111111111	0.103034225530899
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	41533.4569937	38768.5809838	42488.8915218	40106.1281127	41286.1496342	41594.4385842	48175.7904607	42496.472552	39691.7339125	44485.8318852	35421.8573422	43506.355454	0.968474830503255	-0.0462135394816	0.5588725594927	0.694444444444444	0.0330099835205008
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	43035.5959003	48461.0977612	39836.7720129	30903.705477	39207.7964738	36340.9137612	39389.0218247	40152.5021385	35238.5689936	43974.6229914	43342.5040095	42233.8380463	0.97321185169389	-0.0391742054825	0.643565291402804	0.611111111111111	0.0409235427089342
Com_10252_pos	ascidiacyclamide	C36 H52 N8 O6 S2	756.34292	9.428	Full match	No results	No results	42150.5216302	36886.9834291	30669.9690886	33050.2082625	35497.1627613	46201.2760894	3709.52964247	3326.35506322	3536.00341825	3374.02817049	3421.50420695	3546.87160578	10.7321883098428	3.42387236873	5.58010211588731e-08	1	2.79393614201996
Com_10253_pos	Lunacalcipol	C28 H42 O4 S	474.28149	11.435	Full match	No results	No results	40217.5578876	37597.9586668	45032.4863201	34682.330476	34655.6393347	39425.3663231	39114.3134348	43938.6989111	40241.819499	45547.1876098	43046.2892857	29201.4314677	0.960685173945525	-0.0578643719029	0.670828140468625	0.666666666666667	0.0403959896606722
Com_1025_pos	D-(-)-Quinic acid	C7 H12 O6	192.06303	1.154	Full match	Full match	No results	1243320.67555	1294127.21463	1176967.00315	1093202.53532	1154462.55548	1179743.6047	1509263.37648	1306438.0719	1684598.45446	1573181.11653	1504970.64449	1523332.15653	0.784661966243446	-0.34985682261	0.000262811160098522	1	0.284996952801506
Com_10266_pos	2177	C24 H33 N O3	383.24486	14.126	Full match	No results	No results	24761.7893516	37515.4736942	29710.877599	28281.3066052	22097.3942851	46089.1580981	34467.5713149	39008.6062876	39891.9027413	43627.8981983	29972.6988753	32203.0581281	0.859855396792606	-0.217834034923	0.203275471677321	0.75	0.205684671986923
Com_10269_pos	NECA	C12 H16 N6 O4	308.12229	9.196	Full match	No results	No results	36863.8342109	45627.9550144	44912.0248294	36090.3846528	41110.9386153	33899.5186195	38400.8837034	30555.384005	40948.6672154	43408.2219335	41253.5384611	36420.6369515	1.03254431140672	0.0462036959062	0.663951080183522	0.444444444444444	0.0388289035606708
Com_10273_pos	fagaramide	C14 H17 N O3	247.12004	10.198	Full match	No results	No results	43722.7569462	38205.5016051	34981.5823837	39903.520633	43966.4919203	36753.0003456	26938.5831689	28334.8507003	31833.2788906	30465.969729	31137.828682	25213.587338	1.36572709515514	0.449669227551	0.000158110851238129	1	0.368206318793922
Com_1027_pos	Sorbic acid	C6 H8 O2	112.05223	1.93	Full match	No results	No results	1362721.39061	1635182.33924	1651157.24495	1597121.49572	1583055.73963	1555437.09452	583223.732143	578705.218786	596246.814701	554580.571216	612277.411345	640270.448762	2.63222288653248	1.39628165613	5.12736474003264e-10	1	1.14267131670334
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	10982.4257895	12799.8908752	48066.0876429	21287.6273396	12053.0520118	16799.5300889	18794.4130026	11805.8567711	21908.8466345	21640.187071	17144.0578673	24976.385919	1.04918619517888	0.069270730369	0.778828039878586	0.666666666666667	0.086394672466334
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	41784.6128167	38149.194533	32767.9279898	31792.2298439	29132.8666564	38088.9779725	34710.9210356	39045.6915693	42166.0979716	45066.3206615	35805.2987671	22018.8303316	0.96756433427734	-0.0475705042689	0.894495009478331	0.638888888888889	0.0194714479803189
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	42403.1027858	41185.4528133	38969.5754784	38197.6484288	39018.1232303	45697.7192962	43942.9016352	37688.7028831	42536.8843655	35069.7863202	34499.2464116	42875.7793214	1.03743796760673	0.0530250747712	0.466246626606704	0.416666666666667	0.0468508172756129
Com_10308_pos	Carteolol	C16 H24 N2 O3	292.17755	7.339	Full match	No results	No results	38671.3464011	45612.9496829	38834.1757122	45803.0651353	46800.5799265	34819.8751816	35871.3385706	40609.3836178	39546.0046705	34609.6390801	28609.75717	43282.4093675	1.12588704581539	0.171062096853	0.151814463889172	0.722222222222222	0.143431511622979
Com_1030_pos	Tetrahydrothiophene	C4 H8 S	88.03431	0.518	Full match	Invalid mass	No results	425012.520251	1285082.3565	781878.30481	771645.937166	765279.004517	472845.290294	876072.123242	882791.071181	964407.9477	971970.036481	1018730.86506	1067878.91017	0.778599007391024	-0.361047589443	0.113160744441955	0.833333333333333	0.372115681172672
Com_10320_pos	ARECOLINE	C8 H13 N O2	155.09453	1.343	Full match	Invalid mass	No results	23784.3277129	27455.6967365	32476.0247077	34570.9922782	23414.3754247	23374.83098	25034.3151907	24837.7462734	22544.1288347	24788.7831642	27786.5810392	25322.176172	1.09821136831337	0.135155750764	0.318041023149108	0.555555555555556	0.0977325000086244
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	20007.1736368	22745.3737063	22334.0338503	22835.1077486	20755.495499	23234.0586479	47405.7762951	19689.2318039	18748.7774504	18235.9229286	29463.5295123	20043.3061231	0.858872395693101	-0.219484291551	0.600952095263305	0.638888888888889	0.102745124404952
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	29284.1164997	33565.8582022	28643.4887655	29513.2879235	31631.5243814	22637.2426158	34765.245695	46409.9688544	36975.8403216	37542.2007473	40265.0333135	39071.9624108	0.74575726906152	-0.42322195999	0.00178293113305691	1	0.350364892507022
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	38247.8768691	41749.5929167	25820.5925772	37533.5196826	37373.550229	45255.5120272	43349.2095935	32684.9254259	38692.843059	31042.4024875	34852.7684222	38097.3044944	1.03319865107418	0.0471176650127	0.799076581810552	0.583333333333333	0.0292113132777901
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	24332.2452474	37643.8629925	39490.9460568	34537.5760323	32332.7540868	37814.3162128	30980.755892	40654.1014621	36342.2219125	31780.1994028	41879.316446	31153.9205517	0.968801170401382	-0.0457274869451	0.701960753718923	0.5	0.0453322726155238
Com_103_pos	2-Furoic acid	C5 H4 O3	112.0159	1.247	Full match	Full match	No results	38817286.5808	38316823.6418	43268580.021	16002941.619	36348172.6199	36500865.9938	39613830.4755	34328104.4135	39001604.7637	37734259.655	34659920.7808	36444797.8723	0.943512917069891	-0.0838858258533	0.525383604528154	0.527777777777778	0.121286046471417
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	30241.9702821	41139.2043918	40948.8745574	30157.4434127	30494.0023371	26042.5423063	32640.3132861	17096.6976194	45546.3550105	43357.6689622	45182.1792252	33923.1355769	0.914017789871617	-0.129705849615	0.759270896805877	0.722222222222222	0.0675751858254158
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	13364.1566076	14356.2777255	12491.082481	10552.8344998	10459.1165221	15532.4810581	31406.8535115	42141.7146517	35516.205573	44173.0542555	24450.1899012	38745.0085644	0.354640648659243	-1.49557018849	5.71668320252307e-06	1	1.2155405255489
Com_10416_pos	Ruxolitinib	C17 H18 N6	306.16048	5.92	Full match	No results	No results	28211.7748815	31587.927226	25745.2259756	35396.6292645	30735.1041305	26004.722064	41132.4998525	35031.4624873	28077.8414008	30817.5135103	32338.0473947	29356.3749077	0.903064836000063	-0.147098524437	0.215429817621487	0.694444444444444	0.118357095861964
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	32572.0279684	37858.8917622	29585.8921618	45536.5431732	43041.4422865	43607.625359	27497.7928231	45050.4711037	37602.9534919	39265.018922	33615.6553705	28701.4026801	1.0966741124897	0.13313487839	0.390098953090781	0.666666666666667	0.112190690377556
Com_1042_pos	4-(Difluoromethyl)biphenyl	C13 H10 F2	204.07424	1.088	Full match	No results	No results	1110229.94766	1016829.03262	1035883.31164	1021055.1972	1009889.30172	919040.310447	819382.503547	1050332.94744	954496.515398	970091.572966	986698.140514	958232.880483	1.06511191292317	0.0910050245701	0.156778071509723	0.75	0.0760056502530011
Com_1044_pos	Eicosatetraynoic acid	C20 H24 O2	308.19508	13.895	No results	Invalid mass	No results	1059847.6203	1315290.85241	1335861.70092	1282213.22056	1276895.0813	1375131.61763	1477811.58394	1385881.64673	1645028.67805	1340190.28032	1342563.81031	1519131.86853	0.877693062192766	-0.188211591428	0.0262776032089565	0.944444444444444	0.155083218383978
Com_1045_pos	(+)-varitriol	C15 H20 O5	280.12997	8.892	Full match	Invalid mass	No results	1352133.2215	1347918.35479	1326479.75259	1315757.00321	1385577.66241	1458319.78312	1437954.2244	1441595.59588	1448940.5068	1494684.16109	1410099.16731	1484149.24048	0.9390603020319	-0.0907102909497	0.00713025825584715	0.888888888888889	0.0747931704415711
Com_10470_pos	fluacrypyrim	C20 H21 F3 N2 O5	426.14149	8.193	Full match	No results	No results	40666.6214357	36525.7980799	35736.7784122	31572.2030213	37388.7998427	44256.45213	33460.2977495	43343.9004536	40699.0846167	36773.4991237	36036.9748561	34107.725821	1.00768718877112	0.0110478598225	0.920191199378917	0.527777777777778	0.00837807698234408
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	11233.0037584	11767.5736234	11240.8400283	9674.35032307	10288.164539	10322.3994906	30014.7157629	38264.0295379	46261.2343208	35445.4960794	32891.4053575	38017.0063329	0.292114609982106	-1.77539357917	2.4684285768605e-07	1	1.44599050584678
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	27012.2136555	31946.7282529	29116.4534518	22161.9730986	29072.6350073	34153.7303233	34594.2899476	24520.7302167	32050.1184443	28592.3116501	27799.9002182	26830.9985605	0.994697952855774	-0.00766958739339	0.922707542772444	0.527777777777778	0.00992985704885089
Com_10488_pos	L-serine phosphoethanolamine	C5 H13 N2 O6 P	228.05042	0.954	Full match	No results	No results	17503.8251279	24663.9474599	17831.2400727	18631.8407638	16427.9055481	17594.4499308	16201.3279658	16800.250151	18007.6461192	17836.3342961	17843.7647711	18129.6976742	1.07474013640605	0.103987869825	0.34104967825109	0.472222222222222	0.0753647036159623
Com_1049_pos	Estramustine	C23 H31 Cl2 N O3	439.16763	1.087	Full match	No results	No results	1451469.22377	1403593.47728	1286439.46807	1345965.48356	1421664.4587	1350324.8179	1495577.56664	1529854.78913	1476219.97459	1533507.16585	1451125.58876	1331703.78984	0.936659939872964	-0.0944027312146	0.0422376350753608	0.833333333333333	0.0769854663313959
Com_10506_pos	Oxatomide	C27 H30 N4 O	426.24324	15.527	Full match	No results	No results	32575.8684978	32631.2617614	31369.8478553	31436.8775768	19454.2032993	24165.4234233	34414.3728029	30167.7806232	43108.1774052	26269.0322321	22463.8353547	28658.0279376	0.927341393794553	-0.108827540866	0.584497828358705	0.472222222222222	0.0850343239564928
Com_10513_pos	4-aminobenzoylglutamic acid	C12 H14 N2 O5	266.08949	5.89	Full match	No results	No results	42406.6925931	34307.9972746	36476.0650406	30493.585248	34570.7769608	27881.9738844	32672.9417403	44943.0061584	33129.7165114	31847.4452082	29700.8054046	34510.8020995	0.996771707482355	-0.00466497561672	0.972081554381167	0.555555555555556	0.00745255611084871
Com_1051_pos	AB-CHMINACA metabolite M6	C20 H26 N4 O4	386.19274	8.032	No match	Invalid mass	No results	1432589.70102	1206589.88989	1423865.80981	1378470.41034	1395861.11322	1223019.04567	1465935.34847	1589345.71411	1528044.84842	1220640.15763	1437011.75739	1519180.91798	0.920119852333808	-0.120106299907	0.127609335313022	0.861111111111111	0.0975639620749536
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	32874.9750989	28630.7540838	29007.6526904	33630.8032489	31163.296968	15119.0006636	22658.5388154	26123.3873166	21955.966563	43149.7566837	37837.731908	36787.3955859	0.904057993208476	-0.145512773762	0.576876020377372	0.583333333333333	0.118313147611941
Com_10528_pos	phenylalaninol	C9 H13 N O	151.09951	1.663	Full match	No results	No results	25646.6695683	34010.9164055	35589.8981845	24982.0408494	24415.3489667	36245.2282891	25834.4574133	30258.5085955	36966.8829612	35186.8314321	30869.000403	37834.1146077	0.918457934339868	-0.122714447921	0.373608382907434	0.694444444444444	0.108000864968732
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	1585833.84697	1092853.17888	1434120.40986	1285014.41496	1386365.88851	1265108.91702	1090129.28516	1132470.80714	1094984.44878	1034665.00406	945438.020713	1144672.78955	1.24943284947563	0.321273366145	0.0064940065986236	0.916666666666667	0.257746675214626
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	23518.2278838	36693.2828158	17047.5948028	24297.3900504	21278.6204471	22041.3756019	21506.3323137	15618.2689122	21310.5295881	22662.0122673	20792.9486135	22321.1057164	1.16637223230517	0.222028279105	0.288779097124612	0.694444444444444	0.158658686399382
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	34813.2976606	33691.0071672	33897.8331848	29855.3642541	30469.3111947	31791.3409964	31429.4005967	29526.0698553	34716.9445468	31438.5113302	31271.45863	31310.8199505	1.02543554235694	0.0362368085953	0.476564558585545	0.638888888888889	0.0291723227550228
Com_10545_pos	(+)-Aspicilin	C18 H32 O5	328.22385	11.401	Full match	No results	No results	33559.6438551	34713.1623167	41909.7371078	32614.8821285	42505.4599271	30055.6328524	33987.8672045	28467.6105505	25872.3287408	29869.0503225	33420.4629858	28682.0314626	1.19444976742617	0.256346182544	0.0368170636553763	0.861111111111111	0.20548052573615
Com_10549_pos	evatanepag	C25 H28 N2 O5 S	468.16973	5.569	Full match	No results	No results	31162.4710024	26241.5615299	33163.9531601	20653.8733884	28388.7401755	43566.1105429	30224.0056666	42468.1765837	37582.1672162	31274.4056122	29670.7369754	26956.8473	0.92431170338605	-0.113548644657	0.471408364387793	0.611111111111111	0.109939765652687
Com_1054_pos	fosfocreatinine	C4 H8 N3 O4 P	193.02484	0.94	Full match	No results	No results	1356490.02703	1431068.80159	1277711.65432	1481201.91855	1315518.55702	1340434.94688	1484129.65996	1421917.82194	1554170.02356	1413695.96234	1531283.95548	1575634.15197	0.913325880422345	-0.13079838015	0.0112584678955525	0.888888888888889	0.107599780393718
Com_10550_pos	Flupentixol	C23 H25 F3 N2 O S	434.16567	5.494	Full match	No results	No results	21331.2038277	6942.15185181	9348.54084596	6429.09877534	8564.48180741	8821.1605357	6087.47830191	6830.43912305	9821.67174526	6456.76415056	6853.23601016	6410.02555277	1.44694288471963	0.533007975389	0.167249116010319	0.777777777777778	0.346467086048241
Com_10551_pos	Daclatasvir	C40 H50 N8 O6	738.38172	11.893	Full match	No results	No results	18656.4049243	25605.3765638	28863.8673605	32345.4806108	35509.6375668	23893.722165	20782.1636898	14997.5622182	16781.0383199	29193.7237219	24098.1478538	29838.8484663	1.21506880168878	0.281038006872	0.199175554245505	0.694444444444444	0.244412121341688
Com_10557_pos	Quercitrin	C21 H20 O11	448.09927	8.053	Full match	No results	No results	37407.5359693	45608.7925373	40272.5145432	29077.4910483	38448.030658	33252.1594846	37036.1484421	34871.9613994	35167.9080037	37365.2551141	35569.4221288	28008.5372755	1.07714330879296	0.107210206364	0.396083875982465	0.722222222222222	0.0813009037166164
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	29083.0126874	32099.9441063	36567.7148833	35328.1266979	36947.8024623	28646.760952	30192.9329307	35278.8564625	36484.9164248	34112.6046116	30364.4500289	33450.0379615	0.993944298435551	-0.00876309080855	0.877946384212166	0.472222222222222	0.0114331146673405
Com_10577_pos	2-Hexyl-3-methylenesuccinic acid	C11 H18 O4	214.11992	9.858	Full match	No results	No results	44251.3874272	37248.7165348	32160.5917398	36550.94638	34627.070316	34104.8096394	7854.93404412	7577.52081554	9340.18774642	7846.39085208	6775.08383035	8427.97674858	4.57829224013886	2.1948095555	3.31187211103757e-10	1	1.7974436216189
Com_1057_pos	4-Acetamidobutanoic acid	C6 H11 N O3	145.07363	0.977	Full match	Full match	No results	1385468.69876	1370238.90299	1335476.10361	1535449.10552	1293333.49755	1430490.68628	1019059.85992	1171631.39214	1069589.47603	1080663.51252	1037275.19492	1056601.79846	1.29769836504567	0.375955084551	1.10882490169425e-05	1	0.307398878203425
Com_10584_pos	Skatole	C9 H9 N	131.07327	5.618	Full match	No results	No results	30804.3799572	26210.6788586	28805.1736779	27797.1971476	25223.6748358	24865.5801993	28728.8525212	31237.0670753	32215.1419816	24978.9448066	32008.2548422	32227.9094848	0.902481480364795	-0.148030767829	0.0883342118218537	0.805555555555556	0.119992339366353
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	24491.6544323	32511.9393912	34996.5837235	39053.5364954	27662.1417601	38771.6329688	42664.9107855	43882.7922367	30581.3312025	42723.4475561	33536.7269201	39229.2591386	0.848975967409263	-0.236204379967	0.11636535660055	0.805555555555556	0.199861277600091
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	30760.4778896	33534.3238173	32044.0968629	32538.9037783	36714.6594789	32660.1037107	35218.1027917	32463.158471	35901.2879582	36979.846325	27966.3915496	35134.6773117	0.973432157381544	-0.0388476599786	0.629949207259966	0.638888888888889	0.0288681279299973
Com_105_pos	DL-Arginine	C6 H14 N4 O2	174.11139	0.936	Full match	No results	No results	15019510.6079	19558940.7096	13724526.9913	13042097.1933	16251716.7768	13644616.6351	16648123.2416	17737837.8394	13721652.8147	13676388.3669	10402678.5074	13185191.4626	1.06875258241272	0.0959279059677	0.487102651745109	0.583333333333333	0.084365669590611
Com_10600_pos	sulfadimidine	C12 H14 N4 O2 S	278.08489	11.754	Full match	No results	No results	30830.9712899	30648.607109	32763.1866435	33872.826138	30421.2157586	32644.8926479	36601.899348	42478.0774077	36239.2573314	42647.6250276	39507.8549964	41933.776881	0.798558559032932	-0.324529889219	0.000207706239801389	1	0.264123800240793
Com_10601_pos	methyl eugenol	C11 H14 O2	178.09869	13.091	Full match	No results	No results	24442.2095034	21595.2081096	29112.7045602	21837.9266205	21469.0632647	24210.630521	29712.5358113	19323.2029106	28381.039113	19725.3321508	28010.9942179	26834.9351351	0.938677432777917	-0.0912986197365	0.57176655649163	0.583333333333333	0.0643234809668677
Com_10605_pos	riboprine	C15 H21 N5 O4	335.1581	7.413	Full match	No results	No results	39550.2950132	39256.3495782	40000.5494385	37736.506272	41802.9698927	39257.3076496	40738.4871938	38721.8063245	38978.0677248	27805.3977168	43356.9928985	36209.7840776	1.05222715520919	0.0734461878218	0.394776633991578	0.638888888888889	0.0715988862862737
Com_10623_pos	Methyl (9Z)-12-hydroxy-9-dodecenoate	C13 H24 O3	228.17168	12.46	Full match	No results	No results	28070.3629056	25375.9414398	39821.1422744	34987.0263556	44188.499993	35958.8704671	9538.15825415	6726.97442481	6987.50706572	6595.95072348	6442.10107341	6619.38916731	4.85671059090719	2.27997951941	1.12921768574131e-07	1	1.85817664381709
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	1111989.96698	1207865.44883	1207805.1221	1076692.9129	1371157.00199	1360320.71488	1374008.3458	1569051.65333	1173947.05153	1089670.11912	1091587.65355	1107883.5329	0.990505565758638	-0.0137630130893	0.958931626829252	0.527777777777778	0.0119662427926006
Com_10643_pos	geroquinol	C16 H22 O2	246.16123	10.601	Full match	No results	No results	33101.607304	37402.9040447	30357.2115713	43747.7950065	36714.4249338	40428.1249082	38673.7072531	37237.1377627	37955.2887744	34976.9712369	30733.9474156	35280.3804002	1.03208934796611	0.045567870265	0.68049394996402	0.555555555555556	0.0322178387896994
Com_10656_pos	Bizelesin	C43 H36 Cl2 N8 O5	814.22229	5.956	Full match	No results	No results	33536.247166	30006.301171	21007.2465867	35587.5542352	33740.5761589	32709.2336374	33918.8608352	35622.8608634	44783.9843357	31360.9134038	35574.0772126	25624.6305678	0.901886863915379	-0.148981627155	0.362051880113719	0.694444444444444	0.122576523755491
Com_1065_pos	Ferulic acid	C10 H10 O4	194.05755	6.968	Full match	Full match	Partial match	1580539.26714	1107573.5923	1321549.72923	1379590.76291	1180352.70664	1109197.09481	1110533.50449	1214782.40966	1425928.41731	1195722.00968	1182158.86574	1386408.98097	1.0217241996509	0.0310058132087	0.811691495836779	0.416666666666667	0.0202766434184836
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	16512.5200342	23474.8292432	21961.7281677	22537.8507686	25900.7574309	20546.7783828	43403.3610342	43743.860523	34840.2786702	33155.9440217	27734.3103004	33589.3953053	0.604869903425195	-0.725303216742	0.000386169938928752	1	0.590280222612243
Com_10666_pos	(+)-Marmesin	C14 H14 O4	246.08857	9.933	Full match	No results	No results	34626.4273848	32981.4462659	36034.7370767	34530.6578204	29675.1026238	30221.8993406	29888.6115357	39368.1646603	41061.6514922	31143.7902026	33645.068403	33424.8709882	0.949830822707827	-0.0742575214178	0.459677362983462	0.416666666666667	0.0567087123507364
Com_1066_pos	Azelaic acid	C9 H16 O4	188.10435	9.906	Full match	Invalid mass	No results	1483122.04321	1472435.01889	1582384.06239	1448549.50413	1433153.66576	1422820.87097	1165866.30232	1130260.42959	1142386.30149	1198652.86631	1151144.79679	1172564.60324	1.27030937699463	0.345179900383	1.32330063523607e-06	1	0.282239310917153
Com_10674_pos	Kyotorphin	C15 H23 N5 O4	337.17485	6.222	Full match	No results	No results	35476.1047841	36086.5268073	33071.1574255	33417.0596652	32071.4527481	36422.6119449	38646.4777024	41323.5819504	38945.0984558	36923.842197	40330.3724299	32753.5509413	0.90224652934586	-0.148406406341	0.0339594692101153	0.861111111111111	0.119679923603853
Com_10681_pos	Tetrahydrofolic acid	C19 H23 N7 O6	445.17233	7.271	Full match	No results	No results	24723.3870204	29368.9337995	23864.0191094	28583.0002962	27548.1819339	31298.5165444	24010.1384633	27047.8496993	24256.1438836	30231.79328	23912.2015765	23182.6138206	1.08349866438086	0.115697375035	0.206232451303667	0.722222222222222	0.0948256084741768
Com_10695_pos	zinniol	C15 H22 O4	266.15093	11.681	Full match	No results	No results	13644.2646326	12746.1747385	16681.6136693	9750.55806762	17822.411546	17659.9250689	14882.3084556	15042.5535931	16815.1664501	18244.7331804	14632.1172634	14952.8674135	0.93375472733542	-0.0988844530111	0.427359687927379	0.388888888888889	0.103179384704363
Com_10704_pos	ibufenac	C12 H16 O2	192.11458	10.205	Full match	Invalid mass	No results	32711.5501757	31356.2040411	29734.5186569	25050.4932568	26029.1650627	26629.7320826	27636.3997238	25426.7291599	25779.2895538	29899.5993054	25559.3630763	26547.4267754	1.06629117020298	0.0926014460228	0.269308076101788	0.666666666666667	0.0723054765246083
Com_10709_pos	Clorexolone	C14 H17 Cl N2 O3 S	328.06576	0.96	Full match	No results	No results	21164.0279903	24337.6602824	24835.1210383	19614.1326812	19156.7553221	24115.7687985	23212.4596963	43203.4607529	16212.5018197	23386.2443299	29785.9597895	21835.0413465	0.845135292203855	-0.242745783353	0.409808412456896	0.583333333333333	0.150187897512665
Com_10712_pos	Tobicillin	C27 H30 N2 O6 S	510.18405	5.438	Full match	No results	No results	43650.0370304	41360.0518877	27240.5970277	28874.4302497	30554.5400917	35346.2577341	26709.467913	33511.1632647	38304.7617312	34979.7762719	25586.4940587	34145.2576868	1.07135796321376	0.0994405953714	0.552162795314232	0.361111111111111	0.0755153288667043
Com_10713_pos	gibberellin A7	C19 H22 O5	330.14711	14.847	Full match	No results	No results	21156.6693712	24008.4153373	31550.0271151	22867.5512413	23688.4096078	39633.2020445	30761.0746563	33327.1542783	36583.5010127	41597.7274358	36083.4805879	30708.1577084	0.779218506378716	-0.359900153166	0.0415840719110792	0.805555555555556	0.317974500430912
Com_1071_pos	N-Acetyl-b-D-glucosamine	C8 H15 N O6	221.08937	1.31	Full match	No results	No results	1007345.86842	1058756.40619	1018608.35672	869657.554928	854424.049418	911001.271765	1166252.66389	1241410.51604	1297140.2737	1338581.4778	1325223.30866	1203916.2375	0.7553350965544	-0.404811271795	0.00015527288573163	1	0.334127740997822
Com_10726_pos	Phosphoarginine	C6 H15 N4 O5 P	254.07818	7.139	Full match	No results	No results	27782.1151453	27810.4758988	25550.7803396	27530.3363916	25409.0638357	31356.5906464	9296.42379128	8659.61315303	9674.42618544	11377.6723954	9009.31860342	12058.7648761	2.75382447494806	1.46143660697	2.29592461313442e-07	1	1.20328971190264
Com_1072_pos	2-O-ETHYL ASCORBIC ACID	C8 H12 O6	204.06286	1.311	Full match	No results	No results	1102780.71751	1123249.39511	1107362.19948	897893.938506	1148526.58657	969227.843351	1268326.38348	1330360.791	1442982.15406	1492166.55197	1171643.85092	1426752.74114	0.780725428342377	-0.357112835658	0.00112440081942731	1	0.293194131502717
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	29316.6424771	28024.6090353	33686.1185866	42047.6786998	37011.2301369	31769.5261748	30754.2609626	37503.2110133	38894.5947136	37855.3206432	30844.933501	34570.486093	0.959286723994779	-0.0599660038776	0.549115690395961	0.638888888888889	0.0553174843051427
Com_1073_pos	Chlorogenic acid	C16 H18 O9	354.0937	7.174	Full match	Full match	Full match	1240551.61333	1378954.24647	1260079.32044	1280715.78833	1004068.36129	1330040.06127	1462064.91271	1424650.43035	1274514.11917	1359702.39069	1201990.0158	1159115.77546	0.950821314164083	-0.0727538509527	0.404185744916466	0.611111111111111	0.0612403251995012
Com_10750_pos	DL-Tryptophan	C11 H12 N2 O2	204.08936	8.857	Full match	No results	No results	32821.0714514	30373.6855408	26775.2882665	31049.3756456	30839.6714862	26503.4606162	33759.5027337	24538.8547335	31473.1311988	27281.9527023	30765.8891887	29785.2785432	1.00426759142311	0.00614373281639	0.914652816070032	0.5	0.00932758671680291
Com_10754_pos	methyl diethyl-3,6-epidioxydodecaenoate	C17 H30 O4	298.21343	11.991	Full match	No results	No results	34784.6122193	43888.8310751	31084.029704	28623.3313425	35070.6883933	39674.3939546	31488.5741212	26015.4814062	32464.5007654	34562.4070073	38079.0114566	28399.6854249	1.11578590572944	0.158060232926	0.234182567150741	0.722222222222222	0.12706854761596
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	1309457.50919	1194088.05666	1228821.77254	1241785.48685	1214439.5028	1116691.10848	1305064.93167	1339151.97602	1308669.59438	1386488.6344	1253584.75727	1240808.3522	0.932537599680218	-0.100766199248	0.0281652229247279	0.861111111111111	0.0830551813861154
Com_10765_pos	Dodecanedioic acid	C12 H22 O4	230.15106	9.736	Full match	No results	No results	40933.7031026	35245.6058174	39378.7472579	38739.0032225	34866.0075675	41812.6815706	9474.51652079	8546.23983573	9739.02324826	9698.20345031	8803.29478306	8503.47924558	4.21759833948246	2.07642170745	1.31439056229847e-11	1	1.7000957511609
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	1497644.69181	1373229.62615	1272703.2352	1197656.01395	1251948.10433	1063574.74765	1024636.60296	990698.499765	1087018.96267	1287071.10629	1164296.88413	1050539.98881	1.15936593178061	0.213335997441	0.0404912444486178	0.833333333333333	0.173035032565207
Com_10790_pos	hexobarbital	C12 H16 N2 O3	236.11545	8.749	Full match	No results	No results	30785.7739569	27715.3952978	28650.9193939	33435.3017737	42660.0331403	29077.6345273	8461.65310192	7717.88989134	9045.94664352	6764.91171562	7246.25079032	7006.49990977	4.15899543075252	2.05623509998	2.54710509787172e-08	1	1.67749899975837
Com_1079_pos	2-pyridone	C5 H5 N O	95.0369	1.006	Full match	No results	No results	1026463.79848	861975.164661	1000510.94342	1002709.2633	1037698.59577	942056.639738	858823.219196	947082.488424	1090242.22374	966768.339192	836376.1667	1018164.48925	1.02692761499494	0.0383344940532	0.578477170623831	0.611111111111111	0.0340277228316216
Com_1080_pos	2H-Pyran	C5 H6 O	82.04171	1.147	Full match	No results	No results	1412731.78123	1429574.30407	1556027.02592	1410597.07486	1327090.84544	1389841.45763	801832.683736	989033.010752	1015078.45201	897620.100559	1115579.74918	1040356.1464	1.45504945500574	0.541068189064	0.000187411404272224	1	0.448560293119237
Com_1081_pos	Plagiochin D	C29 H26 O4	438.18391	0.979	Full match	No results	No results	1520977.7541	1379099.76924	1306827.58358	1191824.22276	1266010.8925	1071012.93034	1042050.57429	1005508.03775	1096728.11544	1279706.67957	1172710.80148	1054403.87935	1.16307734745982	0.217947042715	0.0377647956701519	0.861111111111111	0.175685760590615
Com_10822_pos	enoxolone	C30 H46 O4	470.33814	11.888	Full match	No results	No results	26701.6659878	40271.2309887	29582.1824065	23087.843903	36192.4725498	25842.5573299	25142.9776375	22037.8110483	27290.3571389	30592.8486074	30200.5781465	32253.5215315	1.08452734094678	0.117066423827	0.5191144627176	0.444444444444444	0.0841432399169701
Com_10832_pos	Quillaic Acid	C30 H46 O5	486.33373	11.58	Full match	No results	No results	22498.900436	29917.791103	21085.1737313	16376.3449567	19151.2909381	34818.0760965	11495.4786568	15178.6959216	28135.1199609	16251.5657414	20653.8258162	22926.0033717	1.25476894746869	0.327421731483	0.207768454856456	0.722222222222222	0.278051499220079
Com_10845_pos	chlorocide	C13 H10 Cl2 S	267.98722	8.624	Full match	No results	No results	26258.9275425	23757.716286	25658.8989478	23129.8145891	31574.423737	26289.8646326	5593.02636793	5554.84880593	5877.73258861	5552.21874759	5431.35336441	5775.25819422	4.6373317033263	2.21329492482	9.8557560284908e-08	1	1.80739737276133
Com_1084_pos	L-(+)-Aspartic acid	C4 H7 N O4	133.03806	1.144	Full match	No results	No results	957478.52274	1199611.20498	1335103.65034	1203719.56473	1397030.03789	937945.913404	907185.948851	961866.075046	1039201.81506	920409.076084	1382786.68066	910664.39088	1.14844135693895	0.199677190008	0.174943168848666	0.75	0.164261077041835
Com_10859_pos	Loxoprofen	C15 H18 O3	246.12485	8.146	Full match	No results	No results	37105.2371686	36667.082365	37566.1060291	27288.4332114	29855.1397394	30714.4506616	28514.4546954	37304.0448825	31724.9974994	28703.6533229	32039.4077181	31056.7987484	1.05203822553614	0.0731871255328	0.508283990449864	0.555555555555556	0.0561485763043498
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	32761.5832158	30960.8616335	43011.670037	35600.9598776	34722.8188489	36566.0500325	4513.53904999	5125.63812004	5799.38194589	8731.80983625	4906.978219	4778.81264013	6.30975116008283	2.65758311025	5.24861830483912e-07	1	2.20240769929666
Com_10869_pos	balgacyclamide A	C25 H36 N6 O5 S	532.24875	9.861	Full match	No results	No results	41759.6119245	31389.048866	43010.4058208	27085.8016856	38833.0948533	35559.7285027	36364.8681009	30660.7667996	42445.3673035	33667.4391115	32913.660039	38027.6866031	1.0166195217645	0.0237798396983	0.917218052726601	0.555555555555556	0.0111411697774282
Com_1086_pos	Torasemide	C16 H20 N4 O3 S	348.12685	1.113	Full match	No results	No results	1112127.35558	1406198.44847	1101368.47646	1165719.49743	1286729.70983	1270122.63476	1152734.30165	1405553.31398	1424014.01006	1257292.78567	1124819.20597	1139848.80596	0.978412761758273	-0.0314848733552	0.728639342336553	0.444444444444444	0.0248832501056175
Com_10883_pos	Dimethyl 2-(3-heptanyl)succinate	C13 H24 O4	244.16672	11.4	Full match	No results	No results	31954.4622738	35536.7697942	32974.9199489	34283.7079481	30396.5612122	31204.1944238	19198.7930552	14841.0390994	17806.3129534	19049.2090396	16014.6584137	19807.6759526	1.83990693890849	0.879632797711	4.68401208786078e-06	1	0.725235693432085
Com_1088_pos	D-PANTOTHENIC ACID	C9 H17 N O5	219.11008	5.423	Full match	No results	No results	530609.642852	516811.597738	446901.272829	464651.548203	460347.575069	511160.757477	1303346.19946	1424277.42764	1401070.15867	1409244.0021	1343774.84489	1485569.9535	0.35023107728908	-1.51362098981	6.4157648306873e-10	1	1.24143973091162
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	32209.690439	29310.1643559	28581.6527427	29731.9863739	41682.3750905	28333.9934217	24963.2514112	15665.9617362	34075.9191805	26375.8011321	19109.5452962	24913.3592678	1.30837243872418	0.38777327403	0.0516502152101901	0.861111111111111	0.341872230767601
Com_1090_pos	Talarozole	C21 H23 N5 S	377.16722	1.079	Full match	No results	No results	1192995.3824	1198392.05016	1254861.93827	1129993.64019	1279992.66046	922172.491739	1216036.08164	1335660.14507	1180678.10185	1374777.8579	1357147.46419	1212441.02809	0.909032681349395	-0.137595932071	0.114078785642785	0.777777777777778	0.11719345966472
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	34068.2307234	38116.8952996	28254.9012148	35383.109267	32364.0793317	31757.7337732	33277.440582	31988.4304885	34927.5303567	36638.4000073	40929.2946719	35699.6445927	0.936682543847947	-0.0943679157519	0.249980863201923	0.694444444444444	0.0791098301547535
Com_1091_pos	(+)-a(S)-butyr-amido-r-butyrolactone	C8 H13 N O3	171.08915	1.089	Full match	No results	No results	1193140.1599	1276291.25286	1412752.97521	1480213.35917	1436531.4853	1194729.91907	619942.019671	630400.895506	697742.576213	677713.017864	683968.819545	729261.068477	1.97910446901069	0.984847768497	2.45606404085921e-07	1	0.804117944423798
Com_10928_pos	N-(tert-Butoxycarbonyl)-L-leucine	C11 H21 N O4	231.1463	9.868	Full match	No results	No results	41244.9975114	38907.3417568	36054.7846066	40513.1657529	36952.3263624	37203.7343023	5095.26698601	5495.16391713	6529.12834413	7316.13588932	4430.77353902	7159.10469615	6.4086794097601	2.68002710173	9.5438010578578e-07	1	2.21353890658839
Com_10937_pos	butalbital	C11 H16 N2 O3	224.11558	5.966	Full match	No results	No results	36326.0369493	31609.7669934	34893.9798752	40158.7564393	31295.7978756	32555.2320089	37368.5990841	29415.7343462	32566.908161	32580.1552971	40705.1114536	37954.8862201	0.982184341253822	-0.0259342727365	0.808869193400165	0.611111111111111	0.01879870688101
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	17357.725444	20852.6446642	20950.5922231	18214.7849273	17401.5736518	18387.0025152	23331.738765	31002.6912088	39531.2482613	37005.2906537	40684.2055482	40891.498622	0.532671666711262	-0.908681550204	0.000530623405629925	1	0.725771118405328
Com_1094_pos	(2S)-2-Piperazinecarboxamide	C5 H11 N3 O	129.09001	1.081	Full match	No results	No results	1016211.71891	1033198.43351	1052173.16534	1109470.14795	1130577.57756	1185663.83796	1166262.55611	1179593.06435	1251068.48064	1264811.16447	1173717.57486	1123719.43611	0.911738763798071	-0.133307579885	0.013169536085326	0.861111111111111	0.109950274952559
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	32725.3429154	38160.1256103	32635.3268545	40883.2485899	28612.5591588	36883.4217391	35944.6389755	34167.8853913	40261.0847091	33263.5591066	35634.5838561	30421.614178	1.00098552784539	0.00142111597549	0.972367791918844	0.5	0.0052089371439898
Com_1096_pos	Licoricone	C22 H22 O6	382.14275	11.583	Full match	Invalid mass	No results	694254.725776	622026.008188	1031752.25705	1006838.15261	1066644.51817	555919.429125	519776.60877	529963.776906	1257954.12856	513415.986036	496022.467173	1466701.54376	1.04046974853761	0.0572350195959	0.626290270863163	0.666666666666667	0.142136944439938
Com_10974_pos	plakortether F	C16 H30 O5	302.20806	10.961	Full match	No results	No results	41435.8188117	32004.7943341	27427.7050928	27566.4142129	28337.7129561	24622.5525479	21931.1423027	14248.9049891	26657.6771354	25083.6285222	25687.9894711	21275.8908825	1.34480990627063	0.427402257048	0.0319497337935747	0.916666666666667	0.357663443025828
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	8269.45133358	9848.29647833	5776.59734847	18178.0792887	9810.98470646	9745.85866204	40313.8347227	36853.3273063	36097.5208741	39493.5639176	25637.5024381	34464.1748984	0.289529689825812	-1.78821679791	0.0001182929605922	1	1.52369717859907
Com_10979_pos	alpha-Phocaecholic acid	C24 H40 O6	424.28112	14.132	Full match	No results	No results	31347.7640617	39560.7299518	27723.5397586	32106.1926029	31158.1753636	29459.758662	22609.7645347	25285.4890708	29655.2295247	22416.7496461	25182.0885022	40689.7770315	1.15386638223817	0.206476169526	0.16600841607604	0.777777777777778	0.188352357371486
Com_1097_pos	6-Methoxyquinoline	C10 H9 N O	159.06812	8.743	Partial match	Full match	No results	1240971.29397	1173070.38686	1276224.81103	1268712.4804	1148875.3742	1235703.20694	57364.5502215	48575.079969	49684.8832576	52157.1463753	51184.1248814	51252.7132101	23.6722104025354	4.5651225195	1.19966036679386e-15	1	3.74038322187566
Com_10985_pos	imolamine	C14 H20 N4 O	260.16287	8.193	Full match	No results	No results	36474.2000744	32197.2662434	28198.8675342	38202.2004922	38544.5346231	31570.5949867	35373.6929383	33102.349329	34041.1628025	33827.2213163	35104.9265863	36257.0027481	0.987873785769516	-0.0176013650977	0.743367953869501	0.5	0.0219407679991165
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	35726.4659311	32739.3554681	36310.8934648	25761.1767992	33122.6445547	31393.0206178	36762.698802	38272.3849416	33875.7412076	25060.8871893	35270.0797984	28512.3258368	0.986343844717999	-0.0198374294258	0.91643257732768	0.583333333333333	0.0167300500957791
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	38944.2430435	36846.2068199	34618.5609356	26590.2440971	25672.4173576	31587.1491803	38082.4867899	26691.0730649	29254.5472022	39160.4213542	29837.5309423	28309.3461612	1.01527901180357	0.0218762531545	0.885675324885451	0.472222222222222	0.0212818616859323
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	548361.012788	613422.02678	633013.547239	533760.916773	740547.946635	680491.794783	1084927.40445	1231596.53284	1007035.36381	1095202.25708	1448765.46659	1144614.72936	0.534729242002213	-0.903119521315	6.31363417117484e-06	1	0.739320685195995
Com_11020_pos	Tentoxin	C22 H30 N4 O4	414.2252	11.409	Full match	No results	No results	34393.3354465	40226.2381356	37525.5372024	38793.1913866	33137.8408416	29194.589782	41201.3396072	37647.0713883	35539.5805959	30930.8695066	32186.4671143	36524.8567994	0.996451658363242	-0.00512827871547	0.943198886755376	0.5	0.00911452920885633
Com_11022_pos	Dehydrogriseofulvin	C17 H15 Cl O6	350.05669	7.215	Full match	No results	No results	21684.8863269	24126.5271604	39460.8631543	30457.0832499	31553.3471933	31298.8499784	29857.5271358	38357.52042	28444.228567	26924.7724369	31495.3344602	32033.5534416	0.954405186730339	-0.0673262114835	0.57357042487408	0.444444444444444	0.0723303618920098
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	23444.4710698	33301.0293895	35537.7516617	30586.1359129	28986.9265761	31968.9894595	33559.6119104	27659.2700655	41322.2588864	28009.2873039	35147.1984056	32608.8657128	0.926975723042303	-0.10939653889	0.400937926010524	0.611111111111111	0.088692724548139
Com_11031_pos	6-Nitroveratraldehyde	C9 H9 N O5	211.04767	2.231	Full match	No results	No results	32655.8151723	26281.1098084	30828.0895667	35126.9310386	25673.8782927	23661.4258667	31014.7324857	24023.847285	31909.6659141	34889.4600037	31400.8736865	32113.359603	0.939980723730544	-0.089296923271	0.442381921547764	0.611111111111111	0.078026525149359
Com_11040_pos	Methyl O-sulfo-L-tyrosinate	C10 H13 N O6 S	275.04603	8.739	Full match	No results	No results	29186.4827076	34690.569559	31657.1760959	40132.0326969	36578.3751724	33503.2581332	4782.42033471	4897.77815799	5131.18698453	4745.76734343	4813.01984836	5113.13245936	6.97845419531854	2.80290749894	1.68224172936898e-08	1	2.29052140668452
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	33060.4691202	31073.6293096	29914.7992091	36133.268051	38925.7161993	35707.4813056	27867.1136264	29528.0646031	31929.1870491	22162.2274592	27688.9341398	28624.8141426	1.2205896719253	0.287578288146	0.0113953227118487	0.944444444444444	0.237931157194792
Com_11080_pos	N~4~-(1-Naphthylmethyl)-4,6-quinazolinediamine	C19 H16 N4	300.13899	5.71	Full match	No results	No results	29385.3272162	32799.8827619	31670.173148	32803.2279865	22885.768359	34070.0539366	28619.2812752	27378.5893542	33403.9172837	31051.8728083	34473.1487631	30127.6954301	0.99221812240094	-0.0112707872645	0.857125349539909	0.527777777777778	0.0153726651014272
Com_11084_pos	bromosalinosporamide	C15 H20 Br N O4	357.05868	14.14	Full match	No results	No results	15519.8253132	15837.1659638	15317.4941256	14501.7192991	13719.7873174	13656.1830775	14245.4954385	12555.6395788	12753.7935954	12036.0384456	12022.8168464	11900.5833471	1.17265334159956	0.229776588583	0.00183737968307372	0.944444444444444	0.188511122180578
Com_1109_pos	Isorhamnetin	C16 H12 O7	316.05707	9.859	Full match	Full match	Full match	1194540.40161	1378869.45938	1315165.41532	1303015.71538	1321870.1887	1291334.78722	1319162.13169	1459446.17839	1442694.74089	1368604.31825	1334213.64676	1360477.75583	0.942084967852321	-0.0860709106639	0.0417788494308896	0.861111111111111	0.0708156799342715
Com_11110_pos	N,N'-1,4-Butanediyldibenzamide	C18 H20 N2 O2	296.15141	10.18	Full match	No results	No results	35352.947262	37188.504512	25062.2326928	27388.2412877	29650.2058756	30115.2414553	36522.0797375	39757.5288244	30432.2566387	38167.0528404	37030.8358724	25027.9899682	0.892816214286696	-0.163564866938	0.270963132336551	0.722222222222222	0.130595053931423
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	21926.8388207	20071.1804006	21687.6228676	21480.0393025	22583.5131337	18419.9068655	18776.9204423	18741.4309888	20397.0594734	16032.5183104	19392.9159113	18951.7809338	1.12357423472478	0.168095446753	0.0266438936337543	0.833333333333333	0.138230009500208
Com_11118_pos	Torcetrapib	C26 H25 F9 N2 O4	600.16515	7.878	Full match	No results	No results	31803.5713068	38411.5420325	24995.026281	39500.4311174	35970.7125327	28543.3246436	30328.6240428	34945.364719	32062.7424114	32532.4995928	27175.6241238	32838.5402769	1.04919446873751	0.0692821069721	0.655766883040623	0.583333333333333	0.0448497976379036
Com_11128_pos	robustine	C12 H9 N O3	215.05768	9.111	Full match	No results	No results	34957.5022261	33101.5730455	38907.3523255	32575.9102806	30983.4848218	35868.6398804	33519.8923728	32153.9608931	33300.5087373	36000.7235836	31267.619615	36808.6645058	1.01646427146546	0.0235595056052	0.723197026324958	0.5	0.0181351007250353
Com_11130_pos	4-Nitro-o-anisidine	C7 H8 N2 O3	168.0531	2.098	Full match	No results	No results	24706.5327103	29171.5204451	31139.3751302	33985.6674827	30692.2800042	30056.6704298	29877.2483875	32793.4205364	31210.5343968	34629.931718	34684.4880091	35235.2962904	0.905867123943198	-0.142628649127	0.0795033390507291	0.833333333333333	0.120034677967953
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	28221.2424583	28607.8921222	32979.1546503	26968.308425	34977.9568303	28742.2954869	27544.7920413	26561.056201	31051.288025	32563.6953606	26995.2075933	31471.7902918	1.02445696999566	0.0348593884706	0.684845875301614	0.388888888888889	0.0277384960510056
Com_11138_pos	Diflucortolone	C22 H28 F2 O4	394.19529	9.522	Full match	No results	No results	35152.7382758	35627.1288691	34388.1561885	27630.0268283	29038.594547	31162.5711622	30723.2808156	31504.3052491	31856.5087434	25129.2580098	31581.6808056	36727.5611819	1.02920512630056	0.0415305480277	0.658936840351762	0.527777777777778	0.0359848042821757
Com_1113_pos	Fructoselysine	C12 H24 N2 O7	308.15725	0.977	Full match	No results	No results	1231364.72473	1139383.09168	1105237.66202	1161271.39706	1336040.83789	1222286.55727	1155737.85256	1275880.46643	1114671.10455	1255281.12956	1114272.02944	967684.392116	1.04533392505658	0.0639638753863	0.371145506937057	0.611111111111111	0.0549635683557315
Com_11143_pos	Alovudine	C10 H13 F N2 O4	244.08623	7.378	Full match	No results	No results	31834.5304803	34396.7395485	40279.9125739	34824.2134698	30093.7928502	33238.9943914	33482.9207251	35615.3103083	32063.147647	34598.175158	30618.0659018	29709.5106305	1.04376142854035	0.0617919942892	0.433569333691085	0.583333333333333	0.0484265099473686
Com_1114_pos	1-Palmitoylglycerol	C19 H38 O4	330.27569	15.017	Full match	No results	No results	801720.673501	794342.686421	857283.140586	775763.952095	762388.496766	828435.905463	911325.010844	904211.329383	1175669.80633	1098162.9896	1048107.05442	1119385.9651	0.770343781740302	-0.376425673071	0.00138898590521266	1	0.303421173487761
Com_11156_pos	Pranazepide	C26 H19 F N4 O2	438.14908	7.452	Full match	No results	No results	29778.4944342	31067.4955043	26593.1059048	30177.4322635	28115.7202465	28884.7849937	37989.673405	26391.7713707	34606.1866578	29331.7749075	31035.1316298	30908.3732311	0.91776706371166	-0.123800061805	0.200377704690282	0.694444444444444	0.0949695947349383
Com_11159_pos	Dehydrojuvabione	C16 H24 O3	264.17168	10.623	Full match	No results	No results	33143.2529601	35000.9795657	32158.4296867	28977.4758366	34260.7071932	28365.5877987	31762.2227774	39349.9185244	30806.4753983	33362.4566631	27401.5176391	32549.2933113	0.982966658933341	-0.0247856120013	0.814872391540977	0.527777777777778	0.0172145994509605
Com_1115_pos	Tamsulosin	C20 H28 N2 O5 S	408.17461	8.031	No results	Invalid mass	No results	1280179.85728	1068926.11142	1188497.47935	1232348.39764	1241019.74799	1089555.76441	1315972.2491	1442912.53936	1384864.83768	1067307.74931	1259600.50352	1338851.82756	0.909215510949788	-0.137305798568	0.11120010275104	0.805555555555556	0.110185870796396
Com_1116_pos	n-Propyl GalIate	C10 H12 O5	212.06815	7.671	Full match	No results	No results	1180622.30583	1177143.62789	1138458.16757	1127380.05243	1060219.40362	1167642.16402	1105808.78194	1124664.84003	1090905.64759	1067755.26604	1005374.57591	1098405.55647	1.05522189520651	0.0775464050491	0.0425719073367534	0.861111111111111	0.0634990439296211
Com_11170_pos	Amorolfine	C21 H35 N O	317.2722	11.515	Full match	No results	No results	32180.855552	39071.0051722	31012.4857532	27826.301174	17885.3129687	21798.4079578	19501.5434853	21795.2392332	20462.8169855	15099.5075385	33998.5651686	18438.4315113	1.31306639123321	0.392939863589	0.118822462639173	0.75	0.322583961221091
Com_1117_pos	D-(-)-Salicin	C13 H18 O7	308.08838	6.673	No match	Invalid mass	No results	1158355.30408	1048181.71314	1156703.19039	1020274.53695	1062131.03449	1139104.31808	1048134.03485	1066522.05345	1094688.95257	1116012.90655	1033068.25761	1236984.2178	0.998383675159456	-0.00233375038977	0.975438824931335	0.527777777777778	0.00228047356211527
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	31053.8758534	30988.5733379	25524.5968225	38702.0246848	35119.4513988	27686.5791933	39857.9538435	30191.8170899	31124.4985917	35480.9192938	26442.5355265	28628.7786061	0.986170917322418	-0.0200903872252	0.874107206160501	0.444444444444444	0.0180466875400926
Com_1120_pos	Adenosine 5'-monophosphate	C10 H14 N5 O7 P	347.06193	1.239	Full match	Full match	No results	1192197.87551	1280331.11927	1247522.49614	746401.101387	845638.561959	1327791.45051	489634.120525	535536.865036	504062.051342	491919.755819	449510.875482	452872.654311	2.27118184017087	1.18344321878	0.000306921021540868	1	0.943929375689101
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	39323.1186909	31268.8231494	36209.6646856	27134.7427491	34235.5430385	21417.5648845	21863.4653411	23145.0037712	35572.2387537	32226.275846	20039.100925	28565.8009186	1.17456937291457	0.232131924933	0.237795435772548	0.694444444444444	0.19357352653906
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	1007547.40991	1016948.84769	994473.861354	1003119.89037	1037386.20837	1015741.11913	1257503.99539	1155923.14606	515409.682372	1364902.21864	1149147.31254	1332737.98358	0.896628418761395	-0.157417868356	0.69547122419492	0.833333333333333	0.0748949818503902
Com_11222_pos	L-Hexanoylcarnitine	C13 H25 N O4	259.17757	11.527	Full match	No results	No results	27665.8248838	37549.5805303	30942.2139356	34846.7640377	32549.8258285	37946.0611928	5837.42423986	5624.93862711	5786.15785083	5928.88760263	5488.34192973	5872.24890417	5.83416165795574	2.54452536222	1.02016523388186e-07	1	2.07765496356079
Com_11231_pos	4-Nitrophenol	C6 H5 N O3	139.02667	13.837	Full match	No results	No results	18176.1701774	21118.743536	21433.3282105	18602.7450699	18828.486327	22771.6175366	17725.1040664	17278.0440532	20765.1138596	19091.3586845	19000.5655375	22284.9470104	1.04120669987162	0.0582565002205	0.470878646466279	0.611111111111111	0.0480867354806945
Com_11234_pos	Sterculic acid	C19 H34 O2	294.25502	14.483	Full match	No results	No results	24906.9718126	25809.8820003	26019.56638	25557.5946796	29014.6162383	35292.6281482	15663.4692596	19129.4930165	19536.5446507	14336.0405845	23729.4532595	17761.4073851	1.51240642326696	0.59684588165	0.00114132044042031	1	0.495622224845168
Com_11236_pos	Tetraphenylphosphonium	C24 H20 P	339.13028	6.496	Full match	No results	No results	36638.5292831	28232.9269243	31752.8565225	25298.2784095	31883.3687224	31548.1191689	27556.3847859	25917.5561115	28832.9368082	30700.3425105	34897.0605243	37395.0405656	1.00029550958047	0.000426267226356	0.978127400236186	0.527777777777778	0.00966828501549725
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	34461.7028627	35025.1525054	33008.1528416	35146.392973	31310.4724637	34159.7623679	31441.0874126	29489.3276614	30663.4658393	29822.2883811	27827.2353938	31805.5507002	1.1218603033559	0.165893039402	0.00162746710642561	0.944444444444444	0.136119524303164
Com_1128_pos	Pitavastatin	C25 H24 F N O4	421.16886	1.079	Full match	No results	No results	1219346.62734	895402.233887	1219740.17113	893987.486827	1284924.94688	1230078.30747	1056848.03065	1214012.30602	729808.262271	983568.224212	1127068.32493	1171609.94201	1.07330429853608	0.10205916067	0.494644647522695	0.722222222222222	0.0859952828097465
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	38590.5919831	32632.4713518	24761.1069091	37807.9774042	26989.1476892	33127.2848309	31593.3791647	31722.5108916	32985.5648195	32080.6862348	29934.5508314	34214.1380802	1.00715599754045	0.0102871584665	0.949146323555736	0.583333333333333	0.00786196907672195
Com_11320_pos	nobilamide C	C38 H54 N6 O9	738.39806	13.375	Full match	No results	No results	5458.4542084	23165.7545095	13898.5639116	5416.39570851	20476.9321343	6195.22076453	11140.1848992	5170.38495505	38923.6679068	4997.19092756	3377.01041609	3239.69769472	1.1161316501717	0.158507206242	0.443184065829603	0.75	0.451161304478211
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	31309.8320422	32157.1357048	38808.7057695	29267.0176937	35459.0764587	34633.8940491	3922.74417972	3799.95909682	3776.84935845	3711.00169639	3686.07793194	3959.35120191	8.82200768235334	3.14110701675	6.07520512886698e-09	1	2.56848960390539
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	30336.3073251	30828.3119522	35089.8400764	36202.3683886	29845.1340277	32560.1922225	34985.4912534	35625.5665736	29771.5448117	30493.2758434	33815.2145581	34441.5490385	0.978554555186827	-0.0312758104088	0.634651412554132	0.527777777777778	0.0269915097877909
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	30730.6009744	25926.0405802	29291.4709488	18609.4814826	22207.5832351	28688.9787518	20770.4823404	27388.0792691	20799.7752127	26407.6909218	24702.3999664	24753.207462	1.07341804135717	0.102212041368	0.522422570572	0.666666666666667	0.0729707819115322
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	28635.1024312	38439.4343796	33586.8152189	27677.920484	30041.7827565	29600.5776874	30509.5048807	30629.743443	33817.7053507	30483.7094399	27127.673273	34607.6697897	1.00430411352958	0.00619619821931	0.987241435669036	0.611111111111111	0.00166061421288281
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	26848.5692946	23158.6652109	21852.8109604	33572.6806306	23955.7950687	31723.8322496	5965.87912304	5758.74055444	5490.91548229	5699.45032895	4815.618111	5814.60376675	4.80284267301443	2.26388855091	2.54904983623628e-07	1	1.84192427071449
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	1175745.568	1210497.40799	136327.573589	1377488.67845	1092085.68651	1236096.69885	105330.317053	1299693.96108	130984.092499	105868.787163	120637.968321	153979.781785	3.24980858947877	1.70035474733	0.0175204601459728	0.833333333333333	1.81899982209635
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	31295995.8344	29786292.4431	29007747.3733	30302175.1686	26167554.5615	29926272.6606	28960285.0089	28764957.4627	33268441.4076	32693076.5326	27112346.4207	33881630.3719	0.955627753674005	-0.0654793412329	0.366955167582246	0.583333333333333	0.0513861987241297
Com_11407_pos	Azomycin	C3 H3 N3 O2	113.02235	1.922	Full match	No results	No results	17314.1941235	21390.3893513	29953.1585148	23529.2062518	26839.7470583	19648.2536811	26965.9193449	26663.4169319	29741.4791431	27894.5988184	16947.5260905	30707.5633909	0.872605772917706	-0.196598076671	0.289240753578935	0.694444444444445	0.160315214127242
Com_11416_pos	Tetramethylscutellarein	C19 H18 O6	342.10916	8.863	Full match	No results	No results	31490.1824822	30046.5009422	31873.6659325	34416.5046077	30770.2162594	31168.0357977	25939.9983354	25834.5883379	26904.3349873	31392.1118799	25342.5749501	30827.129925	1.14150783875424	0.190940766609	0.0156564321773675	0.861111111111111	0.159937634243705
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	26999.7514858	29617.4442339	38122.8509491	24023.7606332	29579.8037467	21781.8744173	24231.0243589	30524.4042913	31532.9131247	17829.1329786	26143.7637769	15100.8273783	1.17035682179183	0.226948449934	0.256115293255476	0.611111111111111	0.209375048059099
Com_11422_pos	tiopinac	C16 H12 O3 S	284.05199	1.239	Full match	No results	No results	27281.9753437	23323.9892402	26142.7700611	27113.2109779	24775.3333827	21870.5297467	28177.5578141	26392.1401469	30150.8772898	18630.3505129	24446.0861555	36985.390913	0.913373067545107	-0.130723845013	0.493565205626626	0.666666666666667	0.0863536719822941
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	21896.4905711	18353.6214472	22171.2949148	22035.7170222	26241.9820422	21003.8317063	21262.1757773	16512.1196899	34162.7715929	35760.8073803	23595.8028152	28198.2708242	0.825765433863181	-0.276196065618	0.255478437277174	0.694444444444444	0.192130428720068
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	21350.3122183	17867.4703929	18738.4007299	33541.2428502	19393.2141117	24263.8781439	21440.6325781	21252.2433127	26437.3405238	29590.5877179	23440.8037019	25621.7224641	0.914545085524249	-0.128873800737	0.356922678388172	0.722222222222222	0.126395154103212
Com_11447_pos	tribromo4,5-dihydroxybenzyl ethyl ether	C9 H9 Br3 O3	401.80818	0.933	Full match	No results	No results	18289.7191213	29150.2911121	24132.6141849	23241.6179119	31718.404096	32390.019044	28331.5952376	36981.1603439	28876.9496955	26694.0097493	17400.6350466	24911.7250938	0.97381426181889	-0.0382814653989	0.875074127156589	0.5	0.0285445146169031
Com_11460_pos	Norcapillene	C11 H8	140.06217	11.626	Full match	No results	No results	4503.90401639	7671.60872572	7332.22642854	6187.39788567	3902.98237631	4911.89865359	5785.84485677	6033.18258487	7358.77722294	4809.23857172	4915.48930798	5917.33416769	0.9911013839222	-0.0128954505932	0.822863355943808	0.527777777777778	0.0391136701806681
Com_11468_pos	surugapyrrole A	C9 H12 N2 O4	212.07929	5.416	Full match	No results	No results	26442.6188259	28600.8227035	27047.5646002	25110.4748964	25460.2724264	28045.2559774	25388.1691696	28454.6210462	24115.954703	25543.6180508	36257.3032342	25884.5718249	0.970193780009151	-0.0436551645597	0.746941718505033	0.555555555555556	0.0256903789670075
Com_1146_pos	DL-Glutamic acid	C5 H9 N O4	147.05274	0.901	Full match	No results	No results	1374121.42313	760444.414618	675606.414151	782083.936742	797687.457512	673622.813351	1375717.20761	836787.261476	953827.486923	839533.111711	1142784.55087	784307.494542	0.853464193815982	-0.228597467103	0.251876126646162	0.833333333333333	0.201913847952609
Com_11478_pos	5-(Benzyloxy)tryptophan	C18 H18 N2 O3	310.13048	9.09	Full match	No results	No results	25513.5297209	28623.4665416	27479.0910373	16520.7156143	36801.019338	24328.9414398	4565.81889664	4372.84930744	4586.06122462	4605.65372768	4519.43971876	4935.23871596	5.77365989073179	2.52948612517	1.22815443510399e-05	1	2.04049927577716
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	1081673.31092	1100074.14109	1164690.94008	1264524.73375	1001274.33391	1156089.40894	1109616.45	1229801.36762	1193576.43234	1162624.18823	1274456.45732	1370115.47857	0.922091461359178	-0.117018237611	0.0950301048209317	0.805555555555556	0.0962896398324572
Com_11487_pos	Taiwanin C	C20 H12 O6	348.06236	7.469	Full match	No results	No results	26043.4078046	24339.115306	20780.2478743	23419.2683177	22271.7755233	22534.0060031	24156.8458493	25460.4224166	23365.7335595	30435.8151436	23083.9934981	22724.3057102	0.934064963524392	-0.0984052030946	0.261714178570493	0.666666666666667	0.077995877396509
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	31527.4187053	30501.7161865	29328.2386367	32077.5318072	30436.149898	28712.2289251	5089.44892654	5435.96344928	5553.93835808	5442.43749729	4510.53354495	5251.03034044	5.83643605322052	2.54508767426	5.40240519816775e-11	1	2.0867728341961
Com_11489_pos	Ninhydrin	C9 H6 O4	178.02635	1.16	Full match	No results	No results	22476.1613162	19550.248159	21280.8807283	25846.3374466	21540.9266597	22841.1297223	19791.2405177	28394.5665703	37487.0924664	29774.5564633	22620.1259291	33509.5126624	0.778283863217601	-0.361631650005	0.0667578616954744	0.805555555555556	0.272964002678886
Com_11501_pos	4-(Hydroxymethyl)-1,2,5-pentanetriol	C6 H14 O4	150.08898	9.972	Full match	Invalid mass	No results	11507.6177176	15277.9246045	14393.2554269	17053.966849	14054.7601218	11826.5414114	12899.8819857	11917.5459372	12737.31637	12318.1407278	11403.5447323	13610.2343902	1.12321822708453	0.167638252357	0.150185856623364	0.722222222222222	0.128103589651482
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	26737.8624415	37377.9495288	36556.2704699	33300.4508237	19202.2100725	27859.3418922	21954.605826	31726.2197725	30143.6130948	31991.405965	27375.5387841	18514.7576502	1.11952510897488	0.16288688566	0.449164590681659	0.666666666666667	0.12792755931888
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	27697.1144865	31538.7273647	26249.0418611	25314.3742725	22211.7911437	24655.2845297	29396.9283833	36430.4540351	30602.5593208	27528.9307033	23602.56311	28947.9823854	0.893246012026795	-0.162870527098	0.173782652016575	0.722222222222222	0.130684647021641
Com_1152_pos	Ricinoleic Acid	C18 H34 O3	298.24953	14.43	Full match	No results	No results	400517.69459	436026.947542	425588.960691	352416.657196	363789.960074	392580.855425	1085313.30216	1142266.73663	1401287.98055	1175259.87219	987185.549486	1155912.82249	0.34127592590046	-1.55098944667	1.51244013646252e-08	1	1.26734432237869
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	14825.3932837	17504.2244472	17386.1601362	14999.3989169	14002.3198391	16562.5765963	25522.6117346	26266.4942416	30502.8359577	34980.9321503	31793.7108592	28167.4631395	0.537594634044771	-0.895409356837	2.63578706725245e-06	1	0.730591708522626
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	4195.83225278	4396.04938084	4488.48737075	4180.35550928	4121.5420225	3914.33946547	36977.5748664	30036.8852217	30621.8439949	27085.1894616	26236.1591347	31789.2616118	0.138424257940272	-2.85283130695	8.52816555266455e-09	1	2.33053690061743
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	31735.1469199	31409.2845324	36211.5220224	24214.2680154	31055.6488501	34620.7165863	28049.7723939	27440.5306742	29967.86983	30001.3345703	29435.6307657	24485.7128187	1.11728442589716	0.159996497905	0.145111421357414	0.833333333333333	0.124764315399999
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	23311.7192842	22789.9083471	28405.3309437	22083.2492823	31279.3796223	20648.3594652	30441.5475222	30071.8757553	28909.4042257	28640.825225	23465.3898064	31356.0267177	0.859055947324521	-0.219176002756	0.0746006571384909	0.833333333333333	0.187541629660343
Com_11595_pos	CHAPS	C32 H58 N2 O7 S	614.39702	15.208	Full match	No results	No results	14055.2856145	20966.7325678	20882.868475	16234.2555039	19871.1967153	23920.8257786	27087.2601495	23199.7384763	27179.1033904	34631.1846387	28910.5652993	27133.5935774	0.689485952071896	-0.536406937032	0.0034272477212984	0.972222222222222	0.449023699272758
Com_11601_pos	Tetragastrin	C29 H36 N6 O6 S	596.24295	8.951	Full match	No results	No results	21658.7095707	22798.2464752	30217.5293231	29875.7708179	30148.6571679	27174.7727527	30756.5808149	21205.7209522	28878.0324843	25373.9175158	24543.4247162	35670.0779096	0.972636365237819	-0.0400275623613	0.819856399569279	0.472222222222222	0.0267769640390201
Com_1161_pos	Cytidine	C9 H13 N3 O5	243.08529	1.083	Full match	Invalid mass	No results	969878.762872	1123195.37671	1169421.08271	969411.312317	1175167.7835	1207384.89677	1203153.38544	1191082.65618	1391877.34243	1234466.99838	1144978.46347	956962.596162	0.928668206713617	-0.106764850302	0.289708369104831	0.694444444444444	0.0850739430298871
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	24758.3983787	26619.3319326	13684.8174127	26520.9210407	26623.8106276	34926.4164416	30356.7547424	32240.8369308	29116.9465362	30861.2613094	27856.3284604	24319.6729435	0.876292519020376	-0.19051555235	0.264595844351828	0.722222222222222	0.194200394890063
Com_11641_pos	Methyl (4-chlorophenyl)(diazo)acetate	C9 H7 Cl N2 O2	210.02013	9.467	Full match	Invalid mass	No results	25837.6108747	26397.0758821	33695.8841899	26259.6888733	28911.7615783	30228.0066282	34602.0948735	26749.0470031	28633.7351745	28133.6635155	31645.5903245	29053.3869102	0.958127761380068	-0.0617100501787	0.460051541769576	0.666666666666667	0.0517121287683245
Com_11664_pos	10-Undecenoic acid	C11 H20 O2	184.14582	15.198	Full match	No results	No results	4613.01926694	3931.34687343	4476.58323187	4575.77222567	4468.58815946	3944.54271583	6460.38776234	6027.04815767	4907.32211945	4640.998805	5117.05106559	4639.5085541	0.818117563170633	-0.289619922116	0.0177426880144392	1	0.230177865947825
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	29376.1781324	28313.0507914	36211.6436524	28858.450765	28472.6010682	26450.2238295	8500.69919128	11687.0484088	12252.6032674	13604.2571314	10799.6649972	12536.9516346	2.56095433865158	1.35668153018	1.31220409086777e-06	1	1.11810393277113
Com_1167_pos	Benzoic acid	C7 H6 O2	122.03657	0.593	Full match	No results	No results	893352.638745	1038100.6066	874764.509717	856219.481662	535176.954865	738125.225912	884073.669102	773102.029918	809942.391135	761276.261127	833393.508192	835037.070121	1.00794688159481	0.0114196113785	0.91189246975318	0.611111111111111	0.0132240846212269
Com_11680_pos	Camptothecin	C20 H16 N2 O4	348.11212	0.932	Full match	No results	No results	17467.2553748	30158.950398	26328.432323	27299.5242187	22419.0919345	34178.1808386	14461.3002833	30604.3466283	19236.0639438	30752.4315586	22507.0157999	28571.4320253	1.08019323293468	0.111289415408	0.576299951321788	0.527777777777778	0.10721670596898
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	32514.5601721	36058.4277723	27932.8956632	33299.9023868	26286.9943587	32702.9532797	3831.99703293	3605.3701267	3843.78925562	3803.21771665	3779.90050777	3825.37272482	8.32078747633034	3.05672007097	4.77296453095085e-08	1	2.4973857569862
Com_1168_pos	Bis(2-ethylhexyl) phthalate	C24 H38 O4	390.27562	15.879	Full match	Full match	No results	1221968.47775	723237.907954	710545.932202	582102.916575	880615.417595	1191081.35738	740241.953276	1091128.35553	763132.696534	817057.988233	757749.145205	714178.020777	1.08724580381492	0.120678140784	0.691092815157344	0.5	0.0672274452980445
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	33489.6045083	36041.4174524	23355.6777596	31999.6001368	25910.6403063	33186.2710547	12264.2512304	10778.760961	11416.2910595	10860.2701331	10740.1214416	11478.7890288	2.72412409515636	1.44579242559	1.04331970625785e-05	1	1.17204550359029
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	24867.0048614	26209.358765	27502.631623	30390.693879	27644.9008803	31347.4180342	35765.2757868	28852.689998	23509.1923956	27905.9663879	27325.3395674	26350.4128558	0.989706673100621	-0.0149270888543	0.938128169963705	0.5	0.00679224614201925
Com_1170_pos	dihydroconiferyl alcohol glucoside	C16 H24 O8	344.14575	10.548	Full match	Invalid mass	No results	1208675.33599	1225134.99298	1210121.45587	1198143.9439	1177896.15055	1173241.23312	53140.6301574	60721.6813689	67232.6098204	67999.4990297	62705.2507787	66129.2808785	19.0332417606643	4.25044939868	2.52987797998274e-09	1	3.48579558235884
Com_1172_pos	1-[4-(Difluoromethyl)phenyl]ethanone	C9 H8 F2 O	170.05516	1.181	Full match	Invalid mass	No results	921456.062669	1172832.24929	1137498.94202	1324376.16324	1161081.61356	1239641.64827	30116.0388387	27869.8231303	29604.5266615	28688.3896738	29456.9127139	33928.566643	38.7215953223589	5.27506648749	6.97133089131909e-12	1	4.31635944824357
Com_11731_pos	lycopsamine	C15 H25 N O5	299.17214	8.139	Full match	No results	No results	25453.0650704	25942.8083844	22633.5121861	18562.275949	21487.8075519	19746.2401434	25034.8316696	24415.7542904	20830.7410228	26115.4772516	29496.7504328	20684.3079475	0.913000823575789	-0.131311933289	0.272875871625346	0.666666666666667	0.107381806509961
Com_1173_pos	Aspirin	C9 H8 O4	180.04186	1.097	Full match	No results	No results	638662.444887	741397.069244	589320.580687	743998.99726	763719.382029	564201.188887	530646.421774	936920.486017	963694.108275	635533.709368	631838.808765	858807.355043	0.886747576372001	-0.173404612846	0.398921949978534	0.611111111111111	0.121282938721208
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	26438.3333008	27916.8338679	30068.2241865	18979.278686	21699.50527	25002.2852008	5203.074087	3392.31994981	4428.5549426	5377.69231948	3454.78612002	6248.61261659	5.34083781138188	2.41706607366	2.90903960512503e-07	1	1.99609685499103
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	28450.6024247	30342.934019	28255.5552426	24198.9408513	27979.1898395	28523.2390116	27293.0285812	32873.7062996	35377.7360228	28408.440989	23911.1586165	30976.0104114	0.937991419626288	-0.0923533692887	0.398443463203206	0.611111111111111	0.0689039120350092
Com_11763_pos	Haplopine	C13 H11 N O4	245.06803	6.106	Full match	No results	No results	27912.1036995	31910.2719005	23916.2032609	20906.8054618	28127.1830857	22317.5125797	19884.7535937	23773.091156	21924.9321105	18010.0570701	27107.7603959	22469.3642869	1.16460259958993	0.219837744228	0.117828871550291	0.777777777777778	0.177231053685937
Com_11779_pos	N,3,5-Trimethoxy-N-methylbenzamide	C11 H15 N O4	225.09947	1.355	Full match	No results	No results	20425.662399	24486.7778037	18653.2001842	25463.187595	29792.7655368	21019.1036033	23773.4045342	22447.5493287	19960.8114316	21585.0217621	33975.3893162	26564.7001635	0.942914451359052	-0.0848012107301	0.606909999197009	0.583333333333333	0.065687172902098
Com_11782_pos	Pencycuron	C19 H21 Cl N2 O	328.13406	5.375	Full match	No results	No results	31949.3436374	25664.1507459	26655.9870657	25497.5001016	27607.0413342	26270.4454156	27047.6493588	29102.4058238	27901.735604	30782.4514367	30915.8484583	25106.8901752	0.957786257721334	-0.0622243588953	0.38043868859671	0.666666666666667	0.0515919094599397
Com_11785_pos	(+/-)-lauroylcarnitine	C19 H37 N O4	343.27089	13.985	Full match	No results	No results	21060.2537715	22051.3807059	19453.2856264	19731.110053	21217.0613096	27223.1096644	18937.9486903	17667.297261	21459.8605077	20382.6928526	17398.6580966	18260.0715708	1.14573812997905	0.19627733925	0.0555595654089364	0.833333333333333	0.156647190666737
Com_11800_pos	(+/-)-Eucalyptol	C10 H18 O	154.13558	11.085	Full match	No results	No results	24382.0407601	22661.8484388	27526.7715116	22445.8682781	26872.2340623	25044.793509	26065.0681352	19049.8118613	27559.7016993	26998.1826863	29761.6577581	28395.3779109	0.943633943093638	-0.0837007807482	0.509105642458635	0.75	0.0610165872175971
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	22888.114241	31553.841175	29270.9082125	29887.9185902	26310.0310333	31592.1578842	29337.3574572	26956.4311068	23738.3966001	33111.7163387	30952.2691207	28843.677821	0.991691461966551	-0.0120367600898	0.897385427774558	0.5	0.0115866298416061
Com_1180_pos	Thymol	C10 H14 O	150.10417	11.888	Full match	Not the top hit	No results	1021714.21227	867526.851525	960667.735841	1055761.81823	1013217.83887	1117053.73525	949913.738162	1010214.75741	1043115.67035	946666.212137	977098.95449	1012685.58747	1.01620407668458	0.0231901568893	0.735898644137111	0.666666666666667	0.0162762288648798
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	27443.1903174	30653.0626679	27978.2987858	26040.4477209	23846.2081631	14386.5325157	15127.6246216	17164.2368613	34977.8233886	23903.6015127	25949.7720746	22394.2149787	1.07762814213934	0.107859432226	0.617452076353634	0.638888888888889	0.100883132628197
Com_11843_pos	Aplotaxene	C17 H28	232.21826	0.531	Full match	No results	No results	34366.3593143	22907.7384306	16668.4609539	21434.7408466	26384.0342492	21728.6237983	23637.3747865	21206.4871019	26179.6617632	25032.7411311	15506.6582708	18745.9207923	1.10115287157868	0.139014770227	0.509379006196447	0.388888888888889	0.104174466527631
Com_1184_pos	Caprolactam	C6 H11 N O	113.08389	6.503	Full match	Full match	No results	1209716.80187	1219599.03246	1087972.56734	1056872.00348	1107353.11951	1142332.3232	1167498.00082	1136315.6397	1198884.20167	1153416.35325	1261691.81531	1147335.75096	0.965846981987295	-0.050133452218	0.244381127538195	0.694444444444444	0.0420286456209492
Com_11859_pos	N,N-Dimethyl-N-phenylurea	C9 H12 N2 O	164.09451	6.541	Full match	No results	No results	28465.4126101	24722.6346343	34637.3689089	26129.6546403	21066.3305453	23936.6471861	10930.3684085	15667.655396	14425.1117474	16552.081988	16991.0425559	14268.0333037	1.7893770799768	0.839457442218	0.00011923801617149	1	0.685091579810407
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	25774.6720762	22485.9885205	23556.1860508	26481.6239988	26631.3541369	24741.2841896	10318.9128323	11247.1091549	10379.5970344	10073.0362327	10752.8380739	10484.8867754	2.36610297218513	1.24251286076	4.49849837236124e-09	1	1.01631552548442
Com_1187_pos	2-Isopropyl-6-trifluoroacetyl anisole oxime	C12 H14 F3 N O2	261.09675	10.176	Full match	Invalid mass	No results	939713.749154	948804.526994	957491.084984	948187.026348	961719.14367	929395.221801	1143949.10975	1061319.55499	395996.882993	1240996.20908	1067019.05222	1204843.64383	0.929865068462713	-0.104906711121	0.958581037327886	0.833333333333333	0.0179175249489361
Com_11884_pos	Fluocinolone Acetonide	C24 H30 F2 O6	452.20088	8.003	Full match	No results	No results	21891.372374	16824.9102725	16695.8136568	17361.5927462	16745.3208708	27538.161396	29906.5744054	28343.6132355	30205.7368104	30464.1839062	25476.8954441	33381.0704559	0.658445490565672	-0.602864083025	0.00231908898873397	0.972222222222222	0.512288844480715
Com_11886_pos	Fenoxanil	C15 H18 Cl2 N2 O2	328.07583	1.582	Full match	No results	No results	33953.9548796	19350.4250485	22641.1181011	14426.8172092	13249.6947513	24843.2940356	14695.5979905	21607.7130421	22206.7538768	23475.5896638	15550.2108872	13149.3773114	1.16063624028144	0.214915882132	0.503153334451733	0.611111111111111	0.144967587389661
Com_11887_pos	12S-HHTrE	C17 H28 O3	280.2029	11.98	Full match	No results	No results	29630.5497211	32587.7186159	26848.2890815	25045.3833265	25344.6790676	28488.4426306	21709.9472753	22828.9668103	24314.1787074	24154.2827656	28466.0782254	24709.9876452	1.14886515737516	0.2002094784	0.0323468054326399	0.916666666666667	0.163233485637051
Com_11890_pos	4-(p-Tolyl)cyclohexan-1-one	C13 H16 O	188.11971	11.882	Full match	No results	No results	27335.3397053	28872.9461826	27334.0355739	17410.9744722	28647.816303	22168.6132272	28719.1057516	29069.6862162	26649.1065783	27527.6742254	29417.7690652	29745.97997	0.886871541719965	-0.17320294137	0.162543230617169	0.805555555555556	0.159452116488892
Com_11899_pos	metominostrobin	C16 H16 N2 O3	284.11568	6.824	Full match	No results	No results	23903.2478514	14714.1742762	14924.6715043	14028.554624	17069.5196699	16226.3759178	16730.9602896	33485.3694038	19232.7692312	15998.6628163	16325.9668722	12162.7850392	0.885287258757227	-0.175782436821	0.602632652181907	0.611111111111111	0.103349565794324
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	4757432.15478	5103257.1505	5176460.54488	4974934.41999	4212720.91519	4692377.92489	27604843.0005	29900815.7497	35392847.2146	31472896.7271	27226316.7189	33684246.5215	0.156071223471344	-2.67972353824	5.81649793011445e-11	1	2.19237788411039
Com_11901_pos	N-Glycosyl-L-asparagine	C10 H18 N2 O8	294.10677	7.852	Full match	No results	No results	19947.6368771	19483.6858238	26301.9665022	17351.2204431	17985.0669075	22065.8219729	22312.8247185	20840.9436742	26102.2633329	23590.207745	17896.5318681	15410.7113045	0.976076093553945	-0.0349344721877	0.852017792493144	0.555555555555556	0.0231088964667054
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	22955.597855	20480.113719	19264.3367245	24358.3413717	22481.3806302	26242.4393018	22914.8544469	27693.8051715	19956.698525	17264.401024	17789.2312796	17294.2805727	1.10469934186714	0.14365377503	0.256636740075776	0.722222222222222	0.130667718579534
Com_11906_pos	IN00105	C8 H8 N2 O2	164.05787	1.2	Full match	No results	No results	21903.3652065	33510.6462084	18236.3596802	21629.4259438	31588.1138644	17873.5906173	26482.1694989	20735.3587571	27117.8834119	21715.7648012	24441.9095179	21817.0134422	1.01708523921459	0.0244405927047	0.942720103389158	0.555555555555556	0.0124990967964903
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	948378.190867	879116.984089	913812.425754	1031462.25369	922179.761016	879469.408287	796172.371723	687787.358489	791667.685938	691603.483524	707005.841699	804336.351482	1.24468640080839	0.315782300536	0.000280835903647339	1	0.259720072002653
Com_11912_pos	glisoxepide	C20 H27 N5 O5 S	449.17209	8.044	Full match	No results	No results	26025.943692	28371.537126	23140.6066638	26465.2112963	22243.511614	28081.5192109	16243.8923114	29186.5058974	28825.8554559	27420.2447022	21585.4746823	21291.7113782	1.06761948140111	0.0943975364302	0.448901620658065	0.555555555555556	0.0974702620488243
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	26235.2617671	34084.7553135	30023.3463207	24989.5099784	28665.5842364	28111.6771329	5456.37962938	4577.05334937	3323.38125104	3678.22281205	3151.68106573	3311.68764668	7.32433240573657	2.87269726755	1.07145509975188e-07	1	2.37179004977585
Com_1195_pos	Salicylic acid	C7 H6 O3	138.03148	1.144	Full match	No results	No results	355267.464215	881488.645533	556464.214042	754861.364195	1183463.98266	809887.437926	883983.225011	481061.187111	896869.999861	990810.646404	1257884.12728	987639.796936	0.825978074645317	-0.275824608667	0.333807938455315	0.75	0.259637500729411
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	7765.87916386	8053.47888603	7890.35430481	7136.44269177	7567.38699389	6938.15198986	23565.4144498	32943.8166922	30956.4321947	30144.2574056	30346.9866748	30275.7354398	0.254452233346683	-1.97453324087	1.57802836994275e-08	1	1.61289844987359
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	17469.0029049	15108.857282	22255.3318785	15451.292561	17704.3905924	16580.5793681	20199.8228412	23188.3698432	20669.3845516	18687.4016847	20592.3000055	19285.0843419	0.852776376184095	-0.229760622121	0.0346482861272651	0.861111111111111	0.19568685979302
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	25193.2737841	33695.7292156	22744.1022222	25639.7806634	26257.1763114	25714.0333481	31243.2837941	31202.5841073	28285.4852795	27894.30889	16203.5794128	23489.5803591	1.00584436955272	0.00840709973218	0.853002242377275	0.583333333333333	0.0261527275234534
Com_1198_pos	L-(-)-methionine	C5 H11 N O2 S	149.05077	1.165	Full match	No results	No results	33677.0215157	36569.6679807	33359.7271234	35069.9911075	39179.9987469	34148.4109625	1195285.56612	1269783.85185	1268082.67544	1135911.91222	1189510.91958	1186139.92278	0.0292633763902411	-5.09475995343	1.40917806450067e-15	1	4.17443673238588
Com_11997_pos	2-Oxo-3-(phosphonatooxy)propanoate	C3 H2 O7 P	180.95525	0.955	Full match	No results	No results	17576.9619197	21836.2834118	23828.6068314	18198.2919401	18083.3055658	19451.0300829	20122.3821356	18849.9800937	21329.2102254	20008.0422851	18770.8741996	20582.5311087	0.994246006024892	-0.00832523328022	0.843305829420263	0.611111111111111	0.0133216884670315
Com_119_pos	N(2)-malonyl-D-tryptophan	C14 H14 N2 O5	290.08915	9.937	Full match	No results	No results	26915127.8084	24548759.1252	18292833.494	25081501.5123	34689310.0528	24932065.519	26064333.7303	25466070.7584	26172266.7356	24829051.4245	32570135.2998	25318867.9401	0.962840659497228	-0.0546310286707	0.60174568525244	0.638888888888889	0.0604538385566612
Com_1200_pos	nicotianamine	C12 H21 N3 O6	303.14192	0.987	Full match	No results	No results	1140319.2811	1246818.16615	1164589.27858	1039270.88624	1029004.60836	1201805.90485	1136924.13338	1109728.28516	1028442.86578	995872.073857	1167836.82608	1150167.87302	1.03533723712576	0.0501007687703	0.430893645331724	0.694444444444444	0.0402241620990844
Com_12044_pos	2-PHENYLCYCLOHEXENE	C12 H14	158.10915	7.719	Full match	No results	No results	24376.1978506	23134.6763534	30234.5295371	23205.2786801	26238.1265859	20097.3598962	24743.5004383	23672.6212355	26774.0244672	29056.8685672	24979.9280544	21002.4756341	0.980408301351284	-0.0285453949874	0.758903269954866	0.611111111111111	0.0268998237968354
Com_1204_pos	4-Methoxy-3-(trifluoromethyl)phenol	C8 H7 F3 O2	192.03953	4.704	Full match	No results	No results	689682.376649	584956.108839	605664.557289	622793.509886	829697.643146	705539.75677	29466.7034281	23398.2168048	27998.1014931	20885.3088202	23527.5961853	22180.4567969	27.3866336332684	4.77540003566	1.04131320098122e-12	1	3.91256283035919
Com_12060_pos	Carbamoylaspartic acid	C5 H8 N2 O5	176.04283	1.193	Full match	No results	No results	27151.0073781	29708.5240623	3462.62671468	16380.9977588	31288.8317267	31579.3983019	3897.56774344	3736.02257474	4031.22702708	3936.38310273	3766.93807442	3960.60779212	5.98280696530828	2.58082251533	0.00657613069840987	0.833333333333333	1.86792342489799
Com_12067_pos	Cycloaspeptide E	C36 H43 N5 O5	625.32632	8.915	Full match	No results	No results	25041.4733172	25737.1897457	26916.2793059	32104.8936285	29248.0705755	26633.5473153	3807.15172253	3575.39563788	3644.00179486	3524.41126166	3620.42092429	3842.39548585	7.52626208531214	2.91193352892	1.54584141320841e-09	1	2.38165894401396
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	20833.4163459	25904.4936301	26007.0336816	19878.9386532	31637.0042155	20707.5219788	24940.2222818	20154.2273903	25285.6400649	25212.1760261	31459.0420065	27335.7372585	0.938993349336496	-0.0908131552333	0.488539631458017	0.555555555555556	0.0811517664298079
Com_1209_pos	Timosaponin A-III ֪ĸÔíÜÕA-¢ó	C39 H64 O13	740.43174	12.178	Not the top hit	No results	Full match	985764.676632	981337.456946	1061152.72013	833006.06576	911800.994164	1109032.92688	924004.052633	1254515.40999	859076.678591	794395.808271	595711.578159	1172443.34278	1.05034653136993	0.0708653818053	0.550780756971948	0.583333333333333	0.0890952085169076
Com_120_pos	N2-Succinyl-L-glutamic acid 5-semialdehyde	C9 H13 N O6	231.07356	1.003	Full match	Invalid mass	No results	30809266.0399	28527144.5975	29831164.9132	12227012.8283	31397583.4225	28858584.231	29712603.8542	29288281.1	12194049.2532	27665045.7472	28649645.6559	28301769.3079	1.03747711210119	0.0530795093537	0.875870287200897	0.722222222222222	0.0407287172188101
Com_12106_pos	Ketotifen	C19 H19 N O S	309.1201	7.272	Full match	No results	No results	26202.3581932	23430.9370109	20526.706881	22857.5046682	22413.9558385	26374.1006106	24664.1317539	23883.8344455	25180.929492	28452.2509084	21169.1487429	31644.5747089	0.9149048814015	-0.128306334292	0.255823341932091	0.694444444444444	0.100332847264001
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	839227.783881	880241.845948	927271.51222	621433.117431	766281.641096	928516.326485	985128.531669	941250.241215	1040790.53463	1208592.15195	1168050.3766	1066549.08495	0.774211044933793	-0.36920120555	0.00708091714816834	1	0.308951197890651
Com_1211_pos	Diethyl malonate	C7 H12 O4	160.07332	8.101	Full match	No results	No results	968514.559801	1107257.00541	1189327.91051	981705.602783	1034606.24554	1164560.47916	1140656.52462	1021847.10777	1170011.30103	1126590.12692	1111646.08473	1199876.11962	0.952049426324333	-0.0708916208689	0.258395750401142	0.694444444444444	0.0603320022004898
Com_12125_pos	Guaiacol	C7 H8 O2	124.05204	13.804	Full match	No results	No results	20310.4424503	18337.3365471	19235.317907	20866.2367384	22179.6240686	16437.4906901	26486.7597957	20602.5537715	17962.6951106	19461.0659969	20933.7013345	16374.2303747	0.963433580836115	-0.0537428844134	0.712201832952779	0.527777777777778	0.0358925727443862
Com_12131_pos	phyllanthin	C24 H34 O6	418.23418	10.724	Full match	No results	No results	20494.1576036	26543.6548008	26413.92638	13754.4994279	19700.2533672	21098.6815169	21613.8863198	20462.9020259	20116.9147526	21151.3030321	18895.3563571	16546.489489	1.07760388432319	0.10782695625	0.617730072535219	0.611111111111111	0.0657422265030711
Com_12139_pos	3-(acetamidomethylidene)-2-(hydroxymethyl)succinic acid	C8 H11 N O6	217.05928	3.189	Full match	No results	No results	13321.9485638	19118.4687716	14491.8661613	13909.3278846	6619.90123435	18184.5590953	16141.1753508	16542.4845457	20255.1859752	19421.3906411	20304.6433307	14570.4651454	0.798673904763539	-0.324321517904	0.152221009001377	0.833333333333333	0.318122778065552
Com_12159_pos	9-ribosyl-trans-zeatin 5'-monophosphate	C15 H22 N5 O8 P	431.12013	9.102	Full match	No results	No results	24295.2737038	21919.1049854	23891.4503001	21260.7859187	22140.632597	25905.0303398	30049.5413197	25509.873551	27029.0524984	29395.8572651	22140.7761317	29963.2809393	0.849616995402314	-0.235115469356	0.0234468627624191	0.888888888888889	0.188587209359994
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	495640.779341	548583.070625	511626.42607	482975.623224	624389.919884	569318.530707	934609.700041	1087689.16388	789895.203444	858278.559394	1231780.52134	971274.116608	0.550356575217542	-0.861561453317	4.91959550299561e-05	1	0.697605611004703
Com_12160_pos	Allyl Sulfide	C6 H10 S	114.05087	10.197	Full match	Invalid mass	No results	23411.246082	21273.5362199	24007.3033188	22025.2297387	24020.7360658	19185.9358456	22925.0654995	20646.5893453	32151.1972176	21105.7590054	28631.7770553	26331.5214517	0.88228672823175	-0.180680511469	0.19512327787673	0.638888888888889	0.136063197096427
Com_1216_pos	Chlorproethazine	C19 H23 Cl N2 S	346.12263	7.669	No match	Invalid mass	No results	1049260.81915	1209879.94554	1074061.81126	1080455.00443	1093961.89747	1073039.57612	1159868.98668	1138278.1901	1149686.23605	1133498.35802	1092832.36394	1241583.79948	0.951546978940699	-0.0716532091588	0.0927903338673472	0.833333333333333	0.0591015794290887
Com_12173_pos	spiromustine	C14 H23 Cl2 N3 O2	335.11696	8.212	Full match	No results	No results	24742.6520201	24061.5670131	30764.0073507	24073.3847893	31443.1356819	26521.7798645	21409.5813322	27149.8050189	27212.8796858	28150.9880682	17871.1731265	26586.5133964	1.08913264760032	0.123179673413	0.330129224759035	0.444444444444444	0.108865359926587
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	26916.9803819	24295.1033029	24964.7990049	25239.0378708	16456.3941197	25690.562692	28429.3017252	31325.0296407	24786.8044347	20792.8507851	28563.6618505	23901.8563438	0.909780278286372	-0.136409933864	0.33068970480823	0.611111111111111	0.116482400269855
Com_12182_pos	1,3,5-Trimethoxybenzene	C9 H12 O3	168.07819	13.873	Full match	No results	No results	15323.5792583	13200.8182234	12664.1239392	13423.9099721	11868.1944323	10984.8794888	11908.5873662	15505.5048563	12531.7637199	14753.523931	11833.1953823	10640.6985456	1.0037866932217	0.00545272613503	0.927208051348079	0.555555555555556	0.00830594207997507
Com_12192_pos	polypodine B	C27 H44 O8	496.30219	13.977	Full match	No results	No results	11876.7716336	13377.010506	12199.6778278	11373.9335321	10493.7380253	10630.6220699	24177.4009675	22820.842979	31948.8757532	28978.0604989	26089.2251156	28436.0066907	0.430603731510327	-1.21556727327	2.642498564801e-07	1	0.992255797627611
Com_12199_pos	4-Hydroxy-2-(4-methoxybenzyl)-3-pyrrolidinylacetat	C14 H19 N O4	265.13036	8.714	Full match	No results	No results	24018.0271418	28579.6624303	26619.0477368	25478.1285609	30659.109348	30498.6712119	26005.9748724	28767.2763965	25906.9982737	26512.5009061	23937.52305	25438.9316379	1.05929289405922	0.0831015490875	0.277460184399428	0.694444444444444	0.0650810715980973
Com_1219_pos	6-Bromo-2,4-dihydroxy-3-methylbenzaldehyde	C8 H7 Br O3	229.95831	0.875	Full match	Invalid mass	No results	1260127.49893	742594.77305	630743.724945	813641.131818	759798.292821	663590.81763	506731.493211	751625.624568	731010.250115	761953.066479	693290.785134	816424.762012	1.14303100474118	0.192864537218	0.364037410926732	0.555555555555556	0.138598422371653
Com_12229_pos	Cethromycin	C42 H59 N3 O10	765.42202	6.23	Full match	No results	No results	21277.4423245	18003.5591485	20298.8436277	22814.6466408	21986.2571035	22582.8952798	6019.38792086	4205.39776482	4085.66080341	4056.31760823	4166.04938944	4279.38205471	4.73529457624712	2.24345417659	2.01869006278841e-08	1	1.84633941239581
Com_12233_pos	Pramiconazole	C35 H39 F2 N7 O4	659.3027	7.77	Full match	No results	No results	23448.986377	25600.9179763	27831.0795278	26365.7514726	28922.2924951	15127.6253477	31576.659503	26992.7470446	28560.436931	25232.5193812	21551.500611	24821.9498676	0.927935858321313	-0.107903009448	0.446466068342485	0.555555555555556	0.105172679484203
Com_1224_pos	Syn-Propanethial-S-oxide	C3 H6 O S	90.01358	0.527	Full match	No results	No results	566117.09587	650650.680055	587076.551694	597745.399718	780383.999482	521024.901529	792191.439663	740697.265083	755753.538649	839951.63561	827876.488167	614099.861657	0.810183071904515	-0.30368015345	0.0162946913147322	0.888888888888889	0.252509731011849
Com_12259_pos	(+)-Gallocatechin	C15 H14 O7	306.0726	6.651	Full match	No results	No results	28382.7187122	30371.7929639	30935.6039037	26825.5077266	28565.5876705	25615.4861357	31373.8320187	23558.7395114	27002.0924913	22393.8119011	26551.9889921	29654.6819876	1.06329797808445	0.0885459536544	0.305782890874746	0.638888888888889	0.0782359480930285
Com_12260_pos	Streptidine 6-phosphate	C8 H19 N6 O7 P	342.10488	1.28	Full match	No results	No results	27054.3157691	28653.8524629	25240.5533691	23796.443781	24950.8157378	20009.1886686	20395.1733554	30808.7168861	29538.3933032	29694.1432257	29666.8523216	19936.2402648	0.93542626465117	-0.0963041579522	0.579110546093934	0.694444444444444	0.0665954241158341
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	23945.9468562	28380.1288373	24359.7384215	22917.2409703	24137.7260346	24491.3077574	27822.4034753	26372.2358238	25180.7647892	22790.3916715	24267.6947063	30577.1291461	0.944089573325791	-0.0830043487935	0.314916535177764	0.666666666666667	0.0653644985952966
Com_1227_pos	Pyridine	C5 H5 N	79.04202	0.604	Full match	Invalid mass	No results	883385.934261	967803.96078	948741.866781	874992.787776	1016935.86759	904873.016718	906590.75919	900151.832089	943531.616561	946873.610653	942534.730394	979382.775154	0.996025693091793	-0.00574513691326	0.857779358644846	0.527777777777778	0.0061747805056454
Com_122_pos	Andrographolide	C20 H30 O5	350.20553	11.584	No match	Invalid mass	No results	31887942.4859	30072833.6143	31011689.3419	31218406.1021	32318310.8664	32110595.1718	32097168.9859	32708094.251	30462797.4458	30889033.1867	29675877.3076	32928222.9346	0.999250817786645	-0.00108124653986	0.987799705468351	0.5	0.000914173594956867
Com_12308_pos	Di-1,2,3,4-tetrahydro-2-naphthalenylsilane	C20 H24 Si	292.16404	11.537	Full match	No results	No results	27916.8541001	20677.7252827	20846.5101031	30348.1229181	22174.0334716	22746.0436499	20632.362662	24361.7928507	23832.9376902	23474.2204335	27948.6347973	22817.8600628	1.01147344777452	0.0164584481544	0.955141494060405	0.583333333333333	0.00534711384737347
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	1037003.45	1197486.47644	1054616.73339	1056813.02801	1073656.30849	1057199.33096	1143050.55545	1116450.50495	1128947.73198	1111321.48985	1075880.81523	1226961.62185	0.952101140331703	-0.0708132577989	0.108831910043793	0.861111111111111	0.0584411090712144
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	1008095.54372	1060398.39451	1068628.02532	1205913.38935	1230534.12133	961280.220467	37543.2574728	90025.1653445	55348.4897875	58301.9818188	64491.4942516	40025.2837795	18.9012885141415	4.24041268222	7.30298292655227e-07	1	3.52062358391638
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	29302.3230468	24892.674931	19798.5667041	21765.9813351	19178.0502151	24783.4197891	7037.74264573	7401.52159496	7548.84959284	7848.88546841	6645.68932648	5184.35176002	3.3532743079099	1.74557050475	1.04033834363334e-07	1	1.42758985991503
Com_1234_pos	Mimosine	C8 H10 N2 O4	198.06346	1.008	Full match	No results	No results	860921.540006	974776.230867	1230615.51208	842247.441165	936116.866349	850557.871379	888875.303833	797791.413406	914207.772566	888668.122862	710314.16656	1218422.43495	1.05111516714464	0.0719207491914	0.574245980984113	0.611111111111111	0.0647205527873064
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	28604.0427726	28652.2245963	24963.7976863	23196.1297989	30113.9107908	23929.2627187	23238.8248138	19030.0942831	24316.4219473	24969.8806546	24200.095789	23120.67749	1.14821404800081	0.199391611703	0.0460198215504829	0.777777777777778	0.162426699778712
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	14050.3392769	11167.8551826	5681.02086986	12229.9371835	8682.97564793	6750.05893681	4996.14595739	9387.58939032	12518.6825524	12241.9352824	18153.2262083	8278.67358599	0.893039544640017	-0.163204034218	0.712688982044592	0.583333333333333	0.105191791827432
Com_12378_pos	Z-Gly-Pro	C15 H18 N2 O5	306.12056	5.899	Full match	Invalid mass	No results	20890.0076937	6771.53580583	16521.7026254	19482.8844045	20291.0094388	19525.0752124	20928.7943637	20114.871657	15859.6205327	20727.2684554	20055.5156403	19875.5764423	0.880237881493582	-0.18403463469	0.349653967168624	0.666666666666667	0.22016014275072
Com_1237_pos	Cyprodenate	C13 H25 N O2	227.18785	15.447	Full match	Invalid mass	No results	537525.317444	750117.7625	834680.06869	427956.107474	579080.123695	558151.391484	123374.604851	661169.590836	625451.136908	294712.59473	770334.444603	642168.835972	1.18295185194435	0.242391354849	0.356048890787316	0.472222222222222	0.362206574552433
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	21482.3735518	20369.9260583	21291.0486123	22090.3482276	18071.0023324	23482.8785323	3307.64786975	8093.88974038	3375.02898717	3022.24159402	3091.6827121	4451.09930446	5.00314211833775	2.32283443384	7.03156488040008e-05	1	1.98039633311009
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	30149.3986436	21473.1279847	18612.8467458	23010.5158548	18435.3948421	20445.9428562	27692.3722373	23422.7112627	22541.5793712	22019.4020413	24179.7001802	18086.8308778	0.957842108143712	-0.0621402349297	0.607658210144812	0.638888888888889	0.0587506002363944
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	22975.8579248	19777.3791566	21238.1991371	16542.3552433	15299.4474193	17234.1303231	29181.5454117	27917.7395613	26358.8088127	28666.4231323	20548.9793723	25207.2402429	0.716156838934075	-0.481652521401	0.00248363048489145	0.944444444444444	0.39883380828617
Com_12400_pos	1-Naphthylmethanol	C11 H10 O	158.073	8.048	Full match	No results	No results	27358.1850532	24484.7411047	22353.9601951	19686.9489443	24733.9270498	25674.9154558	20905.2230693	22033.5662454	21303.9535205	23357.2912985	20829.2472954	18502.3287085	1.13677497391296	0.184946699129	0.0562307255215543	0.833333333333333	0.148038131067135
Com_12416_pos	Dinobuton	C14 H18 N2 O7	326.11071	1.194	Full match	No results	No results	24543.4565593	30331.6176519	22199.0684011	16206.8912041	17567.302958	16784.8282453	29434.9116195	18910.2325499	24668.2237012	23016.1794633	26185.01214	20473.3813823	0.894491603521897	-0.16086015494	0.323235913947732	0.694444444444444	0.150542964655697
Com_1241_pos	Adrafinil	C15 H15 N O3 S	289.07623	0.981	Full match	No results	No results	1140284.83304	1041856.59425	1078884.80105	1023586.00394	907239.870613	1066743.63254	992343.382823	873902.945914	1022976.85932	1096027.31102	824602.928504	985636.480912	1.07990796882613	0.110908369263	0.170564820527979	0.777777777777778	0.0936049661914318
Com_12436_pos	Troxipide	C15 H22 N2 O4	294.15651	6.373	Full match	No results	No results	4474.04482984	3325.07211277	4108.04642474	5896.18939506	3311.50819859	3192.30688947	29032.1931373	25620.5578475	29519.158397	27628.0110768	25466.8168573	29273.9513792	0.145953328528449	-2.77642098239	1.79601424578894e-06	1	2.30145779732326
Com_12456_pos	Dinitrosopentamethylenetetramine	C5 H10 N6 O2	186.08733	8.168	Full match	No results	No results	25251.4760109	21855.1697551	29409.3989404	22466.0726392	26735.7799194	20953.8187534	29769.420807	27926.3340418	23284.6120255	22953.8227699	22911.824952	27705.2779578	0.949016430691792	-0.0754950294825	0.473392872097079	0.694444444444444	0.0638897167003853
Com_1246_pos	Quercetin-3¦Â-D-glucoside	C21 H20 O12	464.094	9.276	Full match	Full match	Full match	1131749.47316	1180260.99367	1044621.61044	1203817.61085	1121098.76707	1140225.25962	1079199.01681	1074547.43269	1143103.90553	997055.896066	1002904.66992	1044844.18163	1.0757087234157	0.105287482939	0.0303090694634526	0.805555555555556	0.0863933112369741
Com_12470_pos	sulcatone	C8 H14 O	126.10428	5.935	Full match	No results	No results	25886.8512984	23020.399196	21180.3081518	23598.6495008	25078.1112951	20070.4838546	23246.3437573	17137.5368279	22678.3113832	22085.098567	25082.0125765	22350.9557609	1.0471755333492	0.0665032950542	0.478718048885323	0.611111111111111	0.0586481571777352
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	24440.4616191	20003.2715234	16207.6213726	23477.2772129	25614.5572802	21232.5408559	29581.8449762	25398.1540328	16904.6897738	17115.0409025	24309.2694167	24517.4947849	0.950294287915198	-0.0735537372661	0.729040538605607	0.611111111111111	0.0487909562836745
Com_12498_pos	Dezaguanine	C6 H6 N4 O	150.05391	1.653	Full match	No results	No results	12760.8466704	16049.1301028	11410.1839103	13969.4649006	18358.6872002	11054.4701407	10980.0483189	14883.5137603	10395.014241	9254.17445266	13049.0391663	14364.8203661	1.14639611761812	0.197105628894	0.256403772568282	0.694444444444444	0.159717641782013
Com_124_pos	D-(+)-Maltose	C12 H22 O11	342.11484	1.125	Not the top hit	Full match	No results	29487724.9667	30629871.6378	30160616.0458	27751098.4084	28982446.3582	28635827.4858	29729934.7661	27650335.4625	27696630.2786	23758062.4621	27341422.2587	26865144.4599	1.07731806269808	0.107444247778	0.0550578834190265	0.888888888888889	0.0901143572261536
Com_1250_pos	NADH(2-)	C21 H27 N7 O14 P2	663.10698	1.177	Full match	No results	No results	1068113.37603	1001776.41512	948242.192133	987398.170972	767551.907796	939683.240771	130982.505005	111369.992314	113258.836603	110767.843649	116372.786284	117031.024289	8.16362415150115	3.02920976306	2.92075141581135e-10	1	2.47734831505581
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	10430.1164933	14453.0385925	16896.0052465	12567.6678163	11317.0425318	15808.7392116	23509.9384126	28752.9507468	21743.4460568	22219.2617957	26950.6864644	20808.2298182	0.565842867596179	-0.821526617118	0.000189428664874198	1	0.682694697190746
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	18207.3338074	27974.0866851	21204.8474005	17949.8183959	18438.6674094	17343.3624117	29245.9383801	22875.4959792	25764.4959917	17481.2183852	19882.910337	26531.9373259	0.854255964692911	-0.227259678832	0.177017723473698	0.722222222222222	0.185688435781002
Com_12543_pos	Butylated hydroxytoluene	C15 H24 O	220.18195	14.612	Full match	No results	No results	11852.8802436	16200.9402787	11640.5709712	11050.3679972	13729.7157939	18771.6493191	12587.7196759	21530.6806263	15467.612505	9757.90495726	28213.5122527	17377.3051676	0.793313333827235	-0.334037297211	0.311034450296123	0.666666666666667	0.226949478208098
Com_12544_pos	(2E,6E)-Farnesol	C15 H26 O	222.19751	14.967	Full match	No results	No results	4094.47383008	5769.33788973	5430.93204622	4240.53572266	5131.96230044	4778.51377088	3515.74236562	7816.92063478	7060.63739411	3848.34534354	28181.1184492	7068.22664955	0.51218034567534	-0.965276202633	0.246997276704389	0.666666666666667	0.475497261237306
Com_12549_pos	Fluocinolone	C21 H26 F2 O6	412.16979	11.116	Full match	No results	No results	7887.5373043	5943.6025968	8954.73593281	7768.73011219	7507.60702638	6814.36533372	29113.4239203	26296.0098775	26439.6295467	22538.5162849	23565.4319465	24440.34292	0.294478577852995	-1.76376540735	3.74846649689517e-08	1	1.45008614432196
Com_1254_pos	Kukoamine A	C28 H42 N4 O6	530.30907	6.034	Full match	Invalid mass	No results	959964.721733	915840.561144	1016186.31081	1196500.22005	905200.192853	1028276.15738	965356.120969	976905.14047	1174187.97435	1073389.85324	949275.705215	796969.154259	1.01446816052672	0.0207235862665	0.808557733588314	0.5	0.0201043414084567
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	470337.126771	459833.262425	378176.207835	471836.834239	473880.262585	497028.99979	948018.153337	1089858.08585	1058732.52248	1068378.77088	1183220.23958	1158137.0698	0.422832290707512	-1.24184253873	1.67193454102772e-08	1	1.01864013958441
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	830431.791005	825168.700436	820460.907349	765894.386962	748997.281371	883224.994857	1035790.43172	1091403.09539	1226985.22943	1151238.15521	1028061.7025	976436.540573	0.748731426763507	-0.41747978443	7.04147497737326e-05	1	0.34028967043477
Com_12576_pos	D-Glucono-delta-lactone	C6 H10 O6	178.04744	12.31	Full match	No results	No results	27875.6368883	24488.251993	22246.8102817	22280.7504622	19664.7898925	20621.8655031	24646.1505825	24547.2486084	23442.5829768	23861.7428888	25639.8977857	22238.0639413	0.950146856973964	-0.0737775778083	0.337786553537477	0.694444444444445	0.0671836872731427
Com_1257_pos	4-Methylumbelliferyl-¦Á-D-glucopyranoside	C16 H18 O8	338.09888	7.004	Full match	Full match	No results	1103223.54933	1159647.99538	960752.485481	898421.849167	1036286.54391	1118793.29573	948427.224948	915683.258284	871693.608203	933551.119091	834084.867829	934195.877759	1.15438506175466	0.207124535961	0.0155701135555473	0.888888888888889	0.166238868933493
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	22462.9389041	29019.918878	23815.6386865	16258.9584658	21254.5395797	20031.2141203	21546.1346216	25460.5694747	17246.5777691	18300.1941631	15177.7613196	22107.988354	1.10851190714988	0.148624267087	0.373084645784795	0.638888888888889	0.121292934294949
Com_1260_pos	tebipenem pivoxil	C22 H31 N3 O6 S2	497.16504	8.888	Full match	No results	No results	1037910.84742	1067719.6233	1094145.71667	1038056.95695	1106184.36151	1041461.90649	1114206.19592	1065594.47758	1020641.83825	1117283.98838	1015757.30835	1132461.77155	0.987555390515732	-0.0180664258178	0.613780151085411	0.583333333333333	0.0141774273875817
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	21829.8538837	21195.2895906	13031.5515876	23931.2700173	25297.9592817	26009.9346426	3157.11585562	3064.32597957	3166.45811407	2927.81084195	3030.08267277	3155.69788604	7.09650138573062	2.82710794329	6.6621229272449e-06	1	2.28768341167995
Com_12619_pos	alfaprostol	C24 H38 O5	406.27023	11.885	Full match	No results	No results	26913.9605671	27446.5021881	22157.474807	17596.4650899	24424.3495713	27535.0832877	17546.3656559	26649.7310384	19338.3182446	21188.3918032	19562.7695505	22867.7909517	1.14880037136923	0.200128120649	0.176884479159113	0.777777777777778	0.160583245517475
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	1029383.63459	1041301.17486	1145908.62566	1117207.65622	1191801.21111	1120334.91362	24143.6497255	19475.4564292	32861.162178	32432.7778874	27822.2268713	25053.3665516	41.0778978717221	5.36029044968	1.42498352386117e-08	1	4.40831153143204
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	7992.82585457	9214.12707458	6604.79536817	7567.69625836	5230.98556539	8248.7414419	18652.7952309	14156.1191689	25508.4237963	27139.4935682	22314.3587641	22421.7901274	0.34455906406788	-1.53717678501	9.41468152145275e-06	1	1.25201967172055
Com_12643_pos	glutaral	C5 H8 O2	100.0522	13.428	Full match	No results	No results	20283.215663	17975.7792996	17191.2399826	15141.7010286	17033.4262837	17197.8044904	16698.4216929	20406.0990999	17494.979344	24849.9154994	20475.0119496	21351.0537022	0.86433931768096	-0.210330305839	0.076552728917529	0.805555555555556	0.166911369323555
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	21609.9093947	17275.5998939	19897.114817	24927.4907064	23572.1109626	20566.8314661	22543.9718278	27956.9266592	26640.9940356	18401.4175889	22778.338268	19361.6285885	0.92857360789295	-0.106911817971	0.439717276559791	0.611111111111111	0.0835015805923606
Com_1264_pos	Diftalone	C16 H12 N2 O2	264.08893	8.988	Full match	Invalid mass	No results	1134579.44518	1119833.80659	1085557.23673	1067712.19544	1104592.64601	1157313.78606	679728.194916	739567.27575	822972.754441	744365.640514	732392.545681	796081.883546	1.47717146089727	0.562837294911	4.36156761382277e-06	1	0.462864872093859
Com_12656_pos	Metronidazole Benzoate	C13 H13 N3 O4	275.09141	1.54	Full match	No results	No results	23031.2094209	23340.1738889	22683.7460911	18870.569013	10191.2446626	10808.7297976	14387.7883627	11828.6453099	17524.5709929	21634.3657852	24105.2369427	12565.3053466	1.06741828211806	0.0941256262901	0.831602816149525	0.527777777777778	0.0532604639281451
Com_1265_pos	(+)-Prosopinine	C18 H35 N O3	313.26041	13.989	Full match	No results	No results	944851.398299	1046836.87614	885027.225521	828485.580462	846085.8187	830766.660528	80938.1628957	97861.0237582	90122.8622389	84779.7428206	77181.3778628	89782.338537	10.3368736276647	3.3697280055	6.97531337478462e-13	1	2.75968154693603
Com_12663_pos	N-NITROSODIMETHYLAMINE	C2 H6 N2 O	74.04818	11.387	Full match	No results	No results	18266.7932226	24110.8314904	17611.8493251	19136.8941811	23007.2791079	26072.7149696	23882.6736617	23318.4490032	23639.5042494	26020.2571513	22474.8418515	24124.7126491	0.893670503018426	-0.162185088181	0.129283547370802	0.694444444444444	0.144912133278862
Com_12665_pos	Naphthalen-2-amine	C10 H9 N	143.07334	5.316	Full match	No results	No results	24425.5046683	21714.9370515	20384.2213668	24022.6246512	27624.9217464	16403.461123	23105.7579068	17435.8256778	22331.4044179	16240.3152168	12104.5156557	19228.3668034	1.21847277731311	0.28507401924	0.122260007895875	0.777777777777778	0.244542612057136
Com_12672_pos	respirantin	C37 H53 N3 O13	747.36032	7.996	Full match	No results	No results	23817.9712111	16002.3027629	28431.2392719	19861.1624475	27783.8086504	24775.2140184	3551.37967761	3503.35330764	3542.83875516	3430.2008945	3487.62890368	3777.94065019	6.60637006229691	2.72385778586	3.25566428051492e-06	1	2.20930179197853
Com_12679_pos	metharbital	C9 H14 N2 O3	198.10006	6.173	Full match	Invalid mass	No results	11918.2413795	14300.7474531	13738.7130419	11027.8846809	6931.03509833	11088.4092305	11893.0584746	11934.601268	9916.34554234	11397.6283695	14319.9432463	10612.6415528	0.984742069295873	-0.0221822018686	0.778721920569428	0.5	0.0407541107887594
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	975046.423975	1044381.07551	1052256.12445	994686.371225	1084975.57701	1058126.83267	1092548.01343	1133577.53166	1179482.35379	928624.945638	1012124.6723	1170525.45657	0.952828588482665	-0.069711394696	0.31186678739501	0.722222222222222	0.0541519053402148
Com_12683_pos	Pancopride	C18 H24 Cl N3 O2	349.15587	7.581	Full match	No results	No results	22635.4580375	28383.7308648	24844.7818481	14569.2235023	19230.9595738	18265.9322661	11175.291138	10262.3223111	8983.00641643	6879.34083863	5600.49946494	7130.3026438	2.55702849406914	1.35446823724	7.2967766578952e-05	1	1.1159206054303
Com_1269_pos	p-Cresol	C7 H8 O	108.05734	11.888	Full match	Invalid mass	No results	963718.369857	994479.560705	1032324.37195	954771.224564	993072.313966	986616.675044	907341.148674	904336.002447	953691.730686	962425.67014	926199.280527	961251.351661	1.05516007258706	0.0774618789416	0.00783041109382467	0.944444444444444	0.0634932762100164
Com_126_pos	Golvatinib	C33 H37 F2 N7 O4	633.2871	7.148	Full match	No results	No results	26347886.5789	14251835.812	19745746.2579	24428261.1029	28646540.4168	26576520.8196	28966706.9436	23492754.8744	23801729.1111	27726434.4485	21997354.4269	20578589.6522	0.955195015426122	-0.066132786801	0.604863398496758	0.472222222222222	0.0767353719059392
Com_1271_pos	2'-deamino-2'-hydroxy-6'-dehydroparomamine	C12 H22 N2 O8	322.13638	1.088	Full match	No results	No results	939016.329127	1013438.91327	932288.602906	789355.09758	987506.998708	1104780.41515	1080361.84158	1099833.0014	1096572.29386	1055956.60131	1023936.48218	825429.490749	0.932756822730506	-0.100427087089	0.300054128725644	0.722222222222222	0.082751794467078
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	19358.5562139	17602.7845234	13986.4840282	13565.7297457	18807.5632845	20069.3045899	17338.0976054	25423.497567	16855.0136599	20181.0346809	19170.5852677	25605.1247099	0.829956162280207	-0.268892958586	0.10140437455766	0.722222222222222	0.217445147695634
Com_12737_pos	1,3,4,5-Tetrahydroxycyclohexanecarboxylic acid	C7 H12 O6	192.06283	8.002	Full match	No results	No results	12463.8312986	23653.1199984	19765.6444039	21814.2456906	19527.0947354	19956.5200662	18031.9009238	17945.1519572	20816.227525	15407.757239	15126.5946906	14463.4014247	1.15118642442555	0.203121484049	0.258720132399691	0.75	0.154220312198264
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	22813.7780363	12909.650688	24866.283176	18805.2568059	25028.5399049	22853.9227372	3806.94366558	3672.5251996	3841.54362989	3550.28843657	3601.23728794	3860.03646228	5.6991830615788	2.51075513376	1.1135225581467e-05	1	2.02865584038103
Com_12744_pos	(E)-Dantrolene	C14 H10 N4 O5	314.06643	8.721	Full match	No results	No results	5296.39660744	5375.15463254	5260.24556226	5459.45831469	5310.6339497	5198.35743057	25692.8889378	26878.6675614	27100.8546943	26315.1146217	22492.5853625	22023.6543195	0.211956467612722	-2.23816010561	7.40560555072006e-08	1	1.82946408489037
Com_12757_pos	(+/-)-2-Hydroxyglutaric acid	C5 H8 O5	148.0369	8.669	Full match	Invalid mass	No results	22837.4455729	21579.8919434	20827.7400685	25892.7227228	14465.600172	21084.5504992	23746.0799629	18136.7568582	17176.2026926	17239.7455253	21944.0144595	27028.981374	1.01130478146344	0.0162178542548	0.919215682394153	0.5	0.0136596359076606
Com_12759_pos	Tonapofylline	C22 H32 N4 O4	416.24083	11.464	Full match	No results	No results	20067.4769548	20403.4665389	20491.6123047	27038.8824908	18907.9176221	17702.4660693	17630.2428156	17533.0339236	16879.5375833	19763.0207043	17168.4709176	17639.838532	1.16881134855595	0.225042091148	0.0552629984414053	0.944444444444444	0.175026547503384
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	14243.4660102	13751.8318584	16435.2780071	27021.2716218	13000.3526262	14233.3725415	16032.6754895	12811.955738	19518.5179589	20214.3007869	15494.1951944	14226.7980636	1.00393830686605	0.00567061678564	0.898603063125859	0.555555555555556	0.0210411867727547
Com_12763_pos	dictyoquinazol A	C17 H16 N2 O4	312.10985	9.064	Full match	No results	No results	19128.4261445	21457.692825	22724.7268304	19292.4591989	21998.1857661	24299.1310987	20688.6621097	20582.4252965	22912.5401137	22009.0813469	18574.8735995	22734.0669922	1.01097219064256	0.015743312796	0.848281839348567	0.5	0.0116235514402771
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	23331.7467	25177.6153959	20903.2588419	24771.6016422	21664.5493966	19682.3592204	11767.9397283	11338.2028269	11175.4045884	12658.4738953	9722.66017917	10925.3572148	2.00525321254311	1.00378442392	1.59661171531212e-07	1	0.82130308234381
Com_1279_pos	Dodecamethylcyclohexasiloxane	C12 H36 O6 Si6	444.1114	14.691	No results	Full match	No results	451326.1633	426718.738746	435757.662831	394413.704683	363134.876362	445124.561135	341283.007705	301531.018664	481540.662246	448724.747719	519675.177643	485627.142052	0.975990347888847	-0.035061214642	0.936635626701684	0.638888888888889	0.0146651913579683
Com_12827_pos	b-Sulfinyl pyruvate	C3 H4 O5 S	151.97833	13.979	Full match	No results	No results	19213.504547	20345.274591	18073.5084582	15142.3565237	18931.0286071	16602.3039213	6309.40040646	6711.68997922	6235.05050972	6065.05202741	5866.75200381	5389.04154832	2.96109622706357	1.56613137469	9.84665347326882e-09	1	1.2799813638321
Com_12828_pos	iso-echinofuran	C15 H18 O	214.13524	11.566	Full match	No results	No results	17859.8891108	16038.1623835	16270.701702	11145.7507924	13291.8691448	9790.77254212	12941.4251491	12480.9170745	16617.7930416	13303.7240485	10454.8225632	26400.0759758	0.915382675875698	-0.127553106493	0.710513135605763	0.472222222222222	0.0745908967787375
Com_12833_pos	Cyclopenol	C17 H14 N2 O4	310.09415	10.448	Full match	No results	No results	22779.6941988	22071.3960062	27151.8546862	21974.7122286	22930.0512628	21426.255832	10943.9151838	14342.4739872	14434.427784	14765.9941325	13655.4299797	4977.02027871	1.89189499002424	0.919832013849	0.00935591611383396	1	0.821707292539265
Com_12849_pos	ortho-Phthalaldehyde	C8 H6 O2	134.03644	13.608	Full match	No results	No results	18239.5628386	23379.2186186	27010.9615675	18457.5174224	14114.8717325	15722.1900269	16570.7667606	19720.7138572	19138.9712763	20766.6902037	19848.6672201	17195.641781	1.03252228818919	0.0461729242239	0.924552261187616	0.555555555555556	0.0132537489385723
Com_1284_pos	(+/-)-Metanephrine	C10 H15 N O3	197.10477	1.11	Full match	Not the top hit	No results	1021173.82857	873301.277618	1023013.08506	765598.141462	1069587.40014	982471.148897	1056344.9715	971788.057177	927088.583968	927224.443219	796819.45446	1025525.46112	1.00532077519666	0.00765590632575	0.965055590186457	0.527777777777778	0.00349590898704807
Com_12850_pos	Ethyl oleate	C20 H38 O2	310.28571	14.174	Full match	No results	No results	19739.558521	23147.2811738	17403.032445	18587.6756478	22780.3109419	16704.8626767	12016.4102675	17073.0921512	18267.7767578	18621.5907493	16038.7129777	19084.799363	1.17072138907867	0.227397780861	0.103574479306972	0.75	0.190834213412902
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	16627.3034926	11442.3313089	18858.0913115	23447.6044259	20921.6811386	14130.6158338	19381.1117697	15848.0011913	15105.8018678	11509.8994676	13460.0721665	15759.6350281	1.15772449890619	0.211291979277	0.338154392691841	0.666666666666667	0.155510576485068
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	13238.3925383	26761.1100075	13792.9234101	11032.7642312	12249.9830904	11731.8812021	16614.0594949	9856.53921278	15567.5085468	11286.167721	14369.5096995	9731.96144482	1.14699643116373	0.197860902469	0.52183690696008	0.444444444444444	0.129111861505887
Com_12882_pos	barmastine	C27 H29 N7 O2	483.23591	8.11	Full match	No results	No results	21130.9312026	26717.2766346	21101.8829779	21383.5872326	19846.7624914	16694.2813476	19496.6353518	16602.9768492	16236.7965854	24508.6211008	15822.6799347	21068.1438369	1.11552090044812	0.157717544232	0.25916140414576	0.777777777777778	0.13393215102251
Com_12889_pos	coproporphyrin	C36 H38 N4 O8	654.26869	7.672	Full match	No results	No results	21061.4184686	21081.8501079	14105.2266263	22261.9792855	19187.3177401	23253.8916026	26497.110593	21329.6766985	20014.4623834	21629.2488367	13980.665225	22137.6964444	0.963076531283771	-0.0542776478918	0.778837894376523	0.555555555555556	0.0391842246682004
Com_1288_pos	Citroflex A-4	C20 H34 O8	402.22387	13.898	Partial match	Full match	No results	806746.904703	726384.3899	879984.238487	877198.021866	871351.984038	942391.918358	942907.440267	969335.419768	986003.871933	907129.878847	1000914.83815	944691.167517	0.887510499983786	-0.172163907005	0.0195010878311223	0.972222222222222	0.144425862751798
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	922898.008262	1019465.5919	834631.822726	1074554.53394	915742.648239	921860.834123	91428.4174153	90094.0299302	94064.2349799	86904.4562732	87743.7444925	91076.7198052	10.5099417946153	3.39368277438	1.13402635559791e-09	1	2.77647986689138
Com_12908_pos	Juvenile hormone III bisepoxide	C16 H26 O4	282.18242	11.805	Full match	No results	No results	12997.9865251	12903.8186699	13340.6712686	10382.792209	10949.9778338	13383.4074295	10506.0414964	12457.4304121	11437.0513151	11263.5465255	11346.1900714	13909.9773104	1.0428427333004	0.0605216075271	0.51200862833316	0.583333333333333	0.0485776570482537
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	15389.7668186	5036.69765374	18696.2718246	19560.0418672	16517.7937091	15101.7262856	21295.2799545	20656.7267146	14405.119833	20439.6431275	18872.5199321	12312.1667454	0.83627597966469	-0.257948969819	0.322254230833429	0.694444444444444	0.285446390209645
Com_12940_pos	Biphenyl	C12 H10	154.07786	11.561	Full match	No results	No results	18970.1721927	26023.8752902	20771.2364173	21225.192058	14516.6633956	16078.4471466	21196.1478724	15742.0584727	19208.6035244	19953.234663	15268.4180684	15177.4406338	1.10361433833248	0.142236105648	0.414535433296289	0.638888888888889	0.106206041634078
Com_12958_pos	gomerone A	C15 H21 Cl O3	284.11758	6.96	Full match	No results	No results	15127.6037352	23443.3321049	15591.6919231	11009.8017341	14490.3992037	16575.8886457	13936.1240271	16889.2629838	14083.7379799	11031.9503937	9177.80019852	9437.62308468	1.29081594584582	0.368283305103	0.101186617234053	0.777777777777778	0.301528306937236
Com_1295_pos	3-Hydroxy-2-methylpyridine	C6 H7 N O	109.05257	7.587	Partial match	Full match	No results	800098.018437	826923.947178	872018.998813	802262.662648	915984.261566	852494.503702	753063.043988	852140.935434	834259.596979	857161.631386	833127.604971	855726.063815	1.01690981305069	0.0241917361925	0.584218295319161	0.472222222222222	0.0196284191664845
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	16607.2599879	20548.8429778	19766.7207925	18281.7721271	21883.6438108	21336.2565525	24210.7000967	19068.7471225	24602.2943147	19005.9532714	20298.6107204	21770.8047309	0.918324674094805	-0.12292378559	0.211496533826996	0.666666666666667	0.0994914334105286
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	3707.50980507	3547.40298225	3614.02150133	3430.80576481	3547.8910111	3485.63473816	22881.414776	17165.4005698	22591.297966	21479.389473	20619.3874354	25053.06745	0.164367615073336	-2.60500201835	1.56947689494243e-07	1	2.12642269947901
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	1017936.56577	1080836.84274	1042508.37682	1018492.01692	963154.429064	1030577.2593	1161556.85671	1070971.9674	1080401.71954	1007232.08938	910167.5965	969031.827384	0.992603018523679	-0.010711252984	0.903358632957491	0.5	0.00659330668058182
Com_13012_pos	4-[4-(Triethoxysilyl)butoxy]benzaldehyde	C17 H28 O5 Si	340.17205	6.359	Full match	No results	No results	19142.7910035	21152.5591388	21461.3537262	21993.5875852	19538.2923283	22654.9234668	5113.89190078	5070.80355812	5450.95272391	5278.89752881	5159.4919943	5376.68906389	4.00447049031932	2.0016114882	8.23324259044975e-10	1	1.63788947693442
Com_13013_pos	Beta-Naphthoxyacetic Acid	C12 H10 O3	202.06217	9.533	Full match	No results	No results	17734.0515464	18719.1904676	16872.5477463	18825.9429189	15993.9802361	15364.4362438	8658.28944139	7589.15718989	9508.66589116	10076.8696746	7776.82484059	9898.35959999	1.93447385069488	0.951941227242	2.01469355462102e-06	1	0.783795365900165
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	706898.766721	822654.740476	1002889.16593	1134366.15175	722299.884819	1020597.81973	21219.3653697	21593.9061603	20694.5264409	21913.1552472	23593.2053232	21981.6285205	41.2967977884194	5.36795801227	2.83606299004382e-08	1	4.37922079901421
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	8836.68029535	10681.9146198	8334.84485737	10722.9048327	9119.43003481	11215.8449138	8811.35568278	9910.13178599	9236.92077384	7394.69273984	8868.44981236	8061.37379141	1.12678508365917	0.172212370606	0.104380936363234	0.75	0.139139103802394
Com_13024_pos	Atrazine	C8 H14 Cl N5	215.09391	9.229	Full match	No results	No results	23640.3216878	21074.1317152	20227.9150646	18259.663132	19157.3393387	18092.5314288	22436.4794697	21140.27819	25513.1119271	18497.5532316	24169.2235825	22633.8587463	0.896282830659556	-0.157974034476	0.108142345596361	0.805555555555556	0.12850614790822
Com_13027_pos	NAPHTHALIC ANHYDRIDE	C12 H6 O3	198.0311	10.297	Full match	No results	No results	16687.1230156	18371.2905339	20391.7133152	21443.7931612	22417.2703576	13899.8815939	15157.7210185	15827.4314496	18443.6990295	15193.2428893	15549.2518637	19983.2939956	1.13036272407454	0.176785795873	0.21977520780291	0.722222222222222	0.136529534574068
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	19938.8466981	14910.2680828	16690.3517778	15713.6832319	14169.6061983	18933.7676676	15216.3505239	19145.4504949	19450.3175144	18826.0306447	14030.9053642	14570.2283732	0.991280467093603	-0.0126347920285	0.934652040647771	0.472222222222222	0.00828806491744837
Com_1304_pos	Gynocardin	C12 H17 N O8	303.0944	1.09	Full match	No results	No results	927126.798727	1126061.37013	964265.828	785511.683778	956476.582528	694429.346338	942128.145039	829719.485976	974173.265027	866717.02736	705816.061204	820812.348542	1.0611953412086	0.0856902470664	0.54439667557139	0.583333333333333	0.0625500487930033
Com_13053_pos	Benzoylecgonine	C16 H19 N O4	289.13032	8.721	Full match	No results	No results	20694.2677827	24935.8236434	21218.9492777	21303.9364563	23912.3597404	23299.3937001	18552.0933728	22141.7644851	21486.8674224	19304.3487505	17100.0253525	19604.4429023	1.14531901877999	0.195749504617	0.0210793191986848	0.833333333333333	0.161973829518599
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	15011.063341	20106.7751519	22823.945361	24594.3404298	21202.3622582	19793.8145239	3908.97392407	3785.57914384	3974.75014687	3736.78428127	3913.86575715	4126.67406183	5.26865972687731	2.39743600716	1.17704043841834e-06	1	1.95094863882372
Com_13064_pos	N-glycoloyl-D-mannosaminolactone	C8 H13 N O7	235.06861	1.297	Full match	No results	No results	14923.637823	16287.0812591	9769.33217197	15266.8222743	17957.7213536	14578.8252497	16561.2074667	16601.1244562	7803.24311677	19991.695488	10388.9685101	15655.0873368	1.02048352400316	0.0292528898368	0.767474350248213	0.583333333333333	0.0637715525046858
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	1080574.47249	1020961.61172	994863.244843	1040216.70051	954192.472486	702251.599748	1006122.43161	1018925.49349	1046709.68734	893210.259277	862315.502482	893259.452315	1.01267664231913	0.0181735808569	0.936894486108473	0.611111111111111	0.00791548927306533
Com_13082_pos	Estramustine Phosphate	C23 H32 Cl2 N O6 P	519.13399	8.134	Full match	No results	No results	20675.466602	16055.7697243	18921.9138141	18904.0971777	19417.7722601	21688.2427873	20944.8345279	12840.4958277	18280.8630207	23139.1509883	21831.9466767	24369.9125048	0.95268862956374	-0.069923324598	0.769542862759672	0.666666666666667	0.0421964260057661
Com_130_pos	Asparagine	C4 H8 N2 O3	132.0533	0.985	Full match	Full match	No results	29817302.4872	31707032.9507	31707906.0622	31441424.3498	31815313.8381	30206524.4831	31940704.4609	29299808.372	31223152.8893	29565120.3337	29950730.1142	31310582.2406	1.01857932201427	0.0265583347668	0.339812742702966	0.694444444444444	0.0219894888686172
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	20295.8969301	19249.3178257	18829.3239978	17105.6749077	22048.8589508	23751.9885347	19493.8742659	18355.4846503	21733.1064578	21053.2178725	13124.9587638	24198.213294	1.0281641071705	0.0400705541286	0.700079263362291	0.5	0.0470798589785924
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	1015319.09806	1157754.07519	1097032.72975	941172.278127	976484.059452	1040540.02501	998143.368545	1050882.61037	1082369.81667	1088069.02904	939570.445559	987358.2238	1.01332631431508	0.0190988298511	0.760710748803646	0.555555555555556	0.0144443731910224
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	24502.4473049	14413.4320843	15105.8738052	12797.4967944	17184.8244127	17497.517564	12321.3512355	15057.605112	14764.5858036	14954.1490006	11871.0281936	12371.3223684	1.24786746880171	0.319464719252	0.0841084892393788	0.833333333333333	0.241858097993878
Com_13121_pos	Schisandrin C	C22 H24 O6	384.15859	11.103	Full match	No results	No results	6578.15363605	4500.17907355	4653.27306613	4228.47123804	6028.05882331	4764.89102013	17565.077986	19475.5907901	15264.4150985	22377.5682445	22158.6866182	24019.8349328	0.254449182672616	-1.97455053771	8.83413094945785e-08	1	1.61927067780309
Com_13129_pos	7-Dechlorogriseofulvin	C17 H18 O6	318.10917	8.367	Full match	No results	No results	19301.2063358	20680.2401339	23127.4976709	18207.7107659	17859.3904109	21762.8465717	24534.54653	18348.2289297	18103.1940827	21425.4319498	18090.1139239	20749.8594147	0.997422850321194	-0.00372284028272	0.993556244960489	0.5	0.00247318039570967
Com_1312_pos	Cyclohexyl phenyl ketone	C13 H16 O	188.11974	8.042	Partial match	Full match	No results	970028.566825	1005647.39403	904643.371182	947194.53238	942668.338433	974563.314764	954123.57207	933057.483231	979683.75322	927617.956127	937531.399268	981951.402941	1.00538679318187	0.00775064294623	0.782032846774906	0.555555555555556	0.00609018904566314
Com_13134_pos	Curcumene	C15 H22	202.17193	0.527	Full match	No results	No results	17588.2562171	22228.9638781	15707.7820529	23944.9668409	18909.8487553	17397.541246	19456.4147502	16539.9553969	23537.2835907	21613.7960179	20235.9670044	19616.7765758	0.95683614875638	-0.0636562000771	0.559281461447692	0.611111111111111	0.0586643989666217
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	18749.2568385	19877.0986578	14859.1618346	22832.9314713	17732.1512259	15000.6022722	16172.1779422	15045.4413171	18756.978034	14751.4872786	18541.4353267	21388.9384058	1.04199209553908	0.0593443334995	0.678881020872692	0.555555555555556	0.0455513344765239
Com_13142_pos	trifloxystrobin	C20 H19 F3 N2 O4	408.13082	8.986	Full match	No results	No results	18786.6313973	24606.9149035	20036.3226418	18003.504144	19335.199263	19488.6549464	16593.8389149	17797.9053914	19904.3350337	17203.7166976	15791.9320381	17826.4884246	1.14401890842256	0.194110897275	0.0395733901557476	0.888888888888889	0.155943076594846
Com_13144_pos	1-(beta-D-Ribofuranosyl)-1,2-dihydropyrimidine	C9 H14 N2 O4	214.09511	6.215	Full match	No results	No results	15904.9705275	20147.6693958	14258.1637575	16274.4171099	17188.0193118	19386.0186348	19186.0067533	17449.411171	19622.647422	16415.9087695	12110.6166625	14996.2575105	1.03385830554098	0.0480384720154	0.674047266042852	0.472222222222222	0.0463284179594275
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	1026798.08568	1024768.9576	1082367.22339	992591.005127	1031303.80648	1051177.23196	14880.2927974	14295.2754443	15409.969424	15097.9823055	15714.8107487	16202.2306619	67.7834962643652	6.08286214766	4.01058438724248e-17	1	4.98343595411672
Com_1316_pos	Aceglutamide	C7 H12 N2 O4	188.07936	1.208	Full match	No results	No results	891307.773273	1029851.69118	964404.618617	1022257.17755	943226.35474	908761.119824	361210.77181	335746.126839	379808.569088	355643.047034	317178.125833	290022.707084	2.82397643534681	1.4977280501	1.19895386489839e-08	1	1.22981475392242
Com_13176_pos	Fluprednidene acetate	C24 H29 F O6	432.19582	7.862	Full match	No results	No results	19416.3634601	23368.5724801	19108.1287789	19430.9045798	22431.1246132	23229.1620275	3781.06656816	3876.58071989	16591.3782633	3849.2496454	4094.34057498	4040.12066924	3.50468301356376	1.80928396337	0.00164896275710475	1	1.70234874509501
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	23980.0938172	16647.2564016	15187.8152555	19265.8638888	14365.3770045	10804.9858103	2967.01889788	2925.85112623	3071.09940373	2923.83573741	2917.39841999	3002.29818416	5.62972804810665	2.49306523259	1.98671792209016e-05	1	2.00646735195127
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	16428.055784	19445.6756051	15304.775808	16718.3865409	18049.8417923	16104.3098998	19938.0267782	16990.686572	20173.5684223	14327.7561466	15292.0303849	18203.9493663	0.972600006137336	-0.040081494207	0.740884285114112	0.583333333333333	0.0273804843892298
Com_13188_pos	cuscohygrine	C13 H24 N2 O	224.18807	11.462	Full match	No results	No results	17209.0697583	19007.0521173	18125.8774629	17473.4700045	15112.7968767	15030.3014568	17177.4690157	14851.8686526	21656.099861	14727.754906	18242.3714417	21147.6624464	0.945784009938937	-0.0804173440589	0.557847438114328	0.527777777777778	0.0568037607258556
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	16093.6943006	20142.5927513	21793.6868489	19915.6547785	18771.5695133	23094.8521196	2593.65408819	4463.43022682	2714.50856904	2661.54830979	2746.13556511	2664.25434976	6.71459306917765	2.74729996929	4.28367142195061e-08	1	2.26705705363091
Com_131_pos	(+/-)12(13)-DiHOME	C18 H34 O4	296.23389	13.986	No match	Invalid mass	No results	24750898.3729	28876251.184	27395158.0573	23740741.4223	25382884.7575	26805952.8463	3510729.1126	3664723.56322	3510036.86578	5604652.75957	3802367.10071	5647373.09636	6.09761472885635	2.60824499811	1.62758769185455e-06	1	2.16111879798732
Com_13201_pos	Indole-3-pyrubate	C11 H9 N O3	203.05767	1.615	Full match	No results	No results	13889.0575259	13660.2860244	16890.3088418	16985.4408665	11540.0589915	17114.4569939	17347.5747082	18465.1320649	24128.0810041	13541.6147914	12809.6131474	17980.8303113	0.863883673227985	-0.211091036383	0.270880984397076	0.722222222222222	0.160096905875257
Com_13206_pos	phenylamine	C6 H7 N	93.05785	0.919	Full match	No results	No results	20051.6418269	20285.8814439	20454.0109587	16702.8673975	16179.7151171	17231.9663798	23333.1720928	18015.8067811	22715.6630916	19398.5216085	17436.253	19215.4813143	0.923333283994766	-0.115076601537	0.261448011925234	0.666666666666667	0.0927970605536682
Com_13215_pos	1,3-Dipropylxanthine	C11 H16 N4 O2	236.12688	6.499	Full match	No results	No results	15096.8352883	16508.8211908	18126.1917497	18773.1047561	16959.4595267	19414.2689312	18823.5175173	19750.5713407	23151.9720362	18095.1535959	23132.6200096	21357.599776	0.843676867328216	-0.245237549944	0.0146543691957662	0.888888888888889	0.199791479044161
Com_1321_pos	halisphingosine A	C18 H37 N O3	315.27601	12.37	Full match	No results	No results	933499.595066	993354.357565	1031972.95317	918272.403033	993353.30619	1099122.49324	492355.031845	564467.675433	637241.247261	688594.720877	570806.557527	715617.93542	1.62699367507861	0.702208642559	9.9120612604379e-05	1	0.58266885511692
Com_13226_pos	Chrysene	C18 H12	228.09443	7.261	Full match	No results	No results	19180.644081	18338.9720377	18188.0543162	18762.6029484	20603.2320015	14651.3491678	16781.9040643	16098.5827637	23925.0852376	18898.8065489	18532.7342373	23027.4342873	0.935703562837655	-0.0958765481567	0.474559911272275	0.583333333333333	0.0718532242877461
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	23579.0003716	15627.1678434	18217.7300998	11061.8910223	12472.9867867	13593.783812	10747.4782696	17053.5614578	17000.596901	11225.0254748	10249.4700572	9975.13275846	1.24001300222907	0.310355248155	0.198088585757914	0.75	0.248198784830198
Com_13243_pos	1,3-Dimethylurea	C3 H8 N2 O	88.06351	1.552	Full match	No results	No results	13577.9273462	13323.2018587	15409.9696961	20604.3491425	18757.262526	16704.1856239	15603.8069845	21114.2780385	16628.2363674	19926.5656558	18257.395545	20862.4908932	0.875295565217586	-0.192157833975	0.145124250836206	0.75	0.164971899570708
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	15117.8952822	17162.6273658	19424.5863928	19838.1156152	20260.155329	15530.4372995	12154.1250279	13221.5891662	12575.8331139	12443.4380203	12998.7014687	14043.6657053	1.38607291980071	0.471003158101	0.000946847427134844	1	0.379128029377207
Com_13262_pos	Trichostatin A	C17 H22 N2 O3	302.16207	10.838	Full match	No results	No results	18909.4260859	15820.6325887	19384.6580485	17243.8370759	15928.2990691	11749.8986592	16302.4575597	11332.5108454	19451.6630925	16163.2430875	14498.44189	13951.2291489	1.08001354699602	0.111049408742	0.475568459109627	0.611111111111111	0.0919629035643084
Com_13265_pos	1-Oleoyl-rac-glycerol	C21 H40 O4	356.29095	15.427	Full match	No results	No results	15948.2524713	14502.6476261	16467.1906198	15459.3857683	9967.84770624	13829.3197465	14075.3717575	15116.9159802	19814.9112002	15462.1483188	12364.8533994	18351.0582634	0.905336024889311	-0.143474732013	0.354343148159573	0.611111111111111	0.118276894197276
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	16674.0337006	16694.2326798	13197.2879591	14397.5545336	18663.3229983	16639.8295684	21329.6340388	17338.6169096	20772.4827371	14618.7625411	13832.753101	22956.6603436	0.868445722428348	-0.203492411099	0.231325499440532	0.722222222222222	0.152704822085522
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	17735.8233439	19038.570491	19626.3711264	15122.4744769	19332.3742179	19606.3571521	19646.7821075	20140.6855016	20796.9677048	17979.7382232	19175.4547458	20399.2916025	0.935017612446034	-0.0969345543264	0.17340254271473	0.805555555555556	0.0830358346859278
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	19723.5306592	22016.0077932	13674.4991037	10919.0773922	13479.5575307	13358.1372265	7061.59713705	14984.0366636	21311.4784342	11630.5807836	10891.1508917	12126.0591542	1.19442247916953	0.256313222529	0.300899578810582	0.694444444444444	0.239349090797508
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	6734.73772455	11849.1622828	9221.22629824	11716.9157122	4859.46829662	10321.8000515	6989.68063773	6914.24842775	7884.42813541	7905.8122834	6388.35212954	6226.7091675	1.29294031954013	0.37065568374	0.204528991509798	0.722222222222222	0.252857970146665
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	21654216.2347	23316919.634	24330120.89	24213602.0423	23172512.5021	24603064.722	1742448.26768	1767215.17372	1736994.12119	1718877.67904	1556016.294	1726259.01197	13.7873778373264	3.7852761978	3.27165638087414e-16	1	3.10073462728681
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	13232.2663639	13600.6353818	15370.8471326	16309.0134034	14796.8429281	15723.6505109	18950.3819366	12414.5775115	17677.5326146	16256.9820961	19788.1576515	17040.891506	0.871776589239003	-0.197969632928	0.128363847372714	0.805555555555556	0.15282879224214
Com_13313_pos	4-Phenyltoluene	C13 H12	168.09348	11.587	Full match	No results	No results	9903.18946695	11716.4042071	9705.49734126	14204.4322023	12558.1259112	11071.8727709	11319.4842942	9190.76273991	9532.16707213	8803.98617436	10919.5086948	8824.757248	1.18038463048043	0.239257041001	0.0554759587451966	0.861111111111111	0.191490416111653
Com_13332_pos	(1S)-1-Isopropyl-4,7-dimethyl-1,2-dihydronaphthalene	C15 H20	200.15623	13.788	Full match	No results	No results	12611.5720458	10661.2512461	12211.637868	11035.5742703	11643.2873836	11730.6477314	12839.6934085	12935.3094779	9747.44527019	10426.8972918	11707.8114842	9785.10737092	1.03635266797474	0.0515150317485	0.505602980666819	0.583333333333333	0.048925238148577
Com_13333_pos	2-Methoxy-5-nitrophenol	C7 H7 N O4	169.03718	7.767	Full match	No results	No results	22246.3076764	21880.7028367	16446.9857061	19324.3932146	20298.349119	18355.3244681	16841.2718704	20441.8552641	18730.9358746	21827.1412606	17935.5985458	19006.5249124	1.03283347301042	0.0466076626938	0.620611856461915	0.611111111111111	0.0369950397058818
Com_13336_pos	2-Naphthaldehyde	C11 H8 O	156.05733	10.396	Full match	No results	No results	20939.2403881	19019.3334695	17026.9876085	15142.2319976	14886.2040872	17998.7559498	20764.4609017	14245.1278554	23117.6102456	17042.511496	17808.0577061	19491.7579609	0.933699616961007	-0.0989696036485	0.480544853236284	0.611111111111111	0.076172836567842
Com_13337_pos	3,4-Dihydroxymandelic acid	C8 H8 O5	184.03683	6.963	Full match	No results	No results	19826.4528093	13432.7583848	19553.7910601	19486.7739284	19033.8192041	18318.3366569	19634.6677438	21104.8801111	23113.1064583	20454.1085571	20316.8357652	15411.7510533	0.913497001740573	-0.130528101208	0.292164512796374	0.833333333333333	0.108498740790644
Com_13369_pos	Rabeprazole	C18 H21 N3 O3 S	359.13146	1.404	Full match	No results	No results	18071.792088	15454.0769917	10767.3033637	21005.3479242	18820.0001483	12012.5250236	20093.4313344	13851.3085814	14391.7100226	20493.2091464	13453.7193378	20958.2065605	0.931127176662738	-0.102949865223	0.576677411934909	0.583333333333333	0.097541288033916
Com_1336_pos	Aluminium hydroxide	H3 Al O3	77.98954	0.766	Full match	No results	No results	631462.204822	621824.282305	658364.066557	670227.107818	577353.306348	583690.3479	648061.042545	617836.203264	578550.692853	560507.906922	556358.76812	574267.41867	1.05864360704333	0.0822169869802	0.134380586278169	0.805555555555556	0.067467491463255
Com_13377_pos	Nicotinoyl azide	C6 H4 N4 O	148.03842	8.674	Full match	No results	No results	18634.1435164	13344.4899132	18583.3289413	16762.6338029	17252.8478054	15669.9763146	5393.58853742	5176.49588399	4638.35577006	4591.11560612	4900.62711923	6440.96248798	3.21913079916284	1.68667119734	1.7224143151843e-08	1	1.38218660687689
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	22442.6446315	14471.9635069	12773.8866632	17143.2690283	15105.088078	13862.6145148	9499.1394051	12029.7015414	14714.3514561	13501.9482422	16465.5204801	11841.7107872	1.22737418576576	0.295575146027	0.105063276138955	0.777777777777778	0.239175680359383
Com_13384_pos	1,5-Diphenylcarbazide	C13 H14 N4 O	242.11557	6.544	Full match	No results	No results	15351.6230945	11943.1135702	16058.1647529	19923.7271669	15275.1663573	17474.1627145	10118.7821415	11677.1377839	11910.8816881	10883.577507	8694.90256566	14388.7603913	1.41894816252276	0.504821885355	0.00506144770061576	0.972222222222222	0.413763452204328
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	790619.002289	863911.941634	982437.761845	968850.872194	899644.487201	936059.427325	32348.178475	33844.2233252	31862.7604231	32265.969563	43017.7044698	33994.6482497	26.2452710205417	4.71398559043	6.21475737635503e-13	1	3.86503049530401
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	22199.3149617	14743.8323773	15388.8912366	13566.0120062	17221.1848674	11113.5070312	4558.55125652	5122.32621146	4904.02826287	4896.42174297	4413.37424562	5029.07251306	3.25796840076687	1.70397261114	3.45135154262299e-05	1	1.37037649585581
Com_13457_pos	folinic acid	C20 H23 N7 O7	473.16719	7.797	Full match	No results	No results	14715.4566213	20394.010369	15812.6132208	14007.128002	19651.8555099	14070.8163477	15511.5023275	14898.2228385	12594.4958088	11340.0243573	15339.9048421	13901.0926094	1.18025475293656	0.239098292748	0.0929440096983391	0.75	0.189144454622246
Com_13458_pos	Paramethadione	C7 H11 N O3	157.07356	13.414	Full match	No results	No results	18384.8465456	14294.0208712	12336.4046817	14446.6975876	13153.2303056	11885.5759329	12538.4279123	17027.8503471	18035.2172295	17181.0959798	17889.6539691	17014.5710564	0.847662498375765	-0.238438132976	0.0752780214343406	0.75	0.199351646966119
Com_13459_pos	Cinacalcet	C22 H22 F3 N	357.17118	5.925	Full match	No results	No results	21877.6876246	20971.0482108	13010.008955	15063.4701552	13279.7136866	15699.4428549	21007.3696786	15085.6829532	18312.8931532	19682.6410777	14696.7482042	10735.3541759	1.00382515683117	0.00550800699885	0.962512907818914	0.5	0.0146252755190457
Com_1345_pos	cifostodine	C9 H12 N3 O7 P	305.04006	1.104	Full match	No results	No results	1042715.91977	961662.968562	948388.062634	896210.173733	1066596.39469	1035839.21809	862700.040938	832950.270112	966114.650561	819193.67665	839633.514382	1069416.75535	1.10415638249753	0.142944516569	0.0797464133980463	0.75	0.120540343516944
Com_13490_pos	4-Boronoanisole	C7 H9 B O3	152.06509	5.982	Full match	No results	No results	16718.2614995	18720.9617282	19873.9655286	15600.2894482	15386.4841798	4784.27322534	8446.41088357	17124.6806237	21863.284348	18156.7852691	17895.3831071	16806.5053596	0.908180935578511	-0.138948342683	0.579388822204927	0.638888888888889	0.173873888997277
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	18772.0613819	16789.5644595	16066.8582039	21258.098559	11060.2477213	16803.4908668	4928.54618277	5627.22781726	5203.61984123	5302.19502765	4842.24245195	5915.27413833	3.16634675106183	1.66281925568	1.65412107259595e-05	1	1.34262461859918
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	25858780.2166	25116672.1893	26484117.1668	24925797.4441	26699594.653	25766729.2055	26695067.5386	26264111.9795	22614872.8668	24939611.3427	25818387.0103	25515190.0916	1.01978600354796	0.0282664423824	0.462542907755676	0.583333333333333	0.0244828771099097
Com_13500_pos	5,6,7,8-tetrahydrosarcinapterin	C35 H52 N7 O19 P	905.3071	5.76	Full match	No results	No results	11388.5474313	17022.0892598	9004.75949902	9263.01904254	8042.99206397	11309.3435174	13062.4210846	7760.64839359	14289.6677439	12636.5533751	16535.8551355	14148.8178264	0.841864261574442	-0.248340456536	0.268391660002973	0.694444444444445	0.211287877514881
Com_1350_pos	Ethyl maltol	C7 H8 O3	140.04706	1.174	Full match	No results	No results	310497.568683	305912.769264	390348.71254	366469.97362	335646.547565	370333.077448	978515.749483	949816.366929	1096203.89114	1012892.8513	968541.617412	1017591.61062	0.34517925093648	-1.53458234958	3.31555534438786e-08	1	1.26072221130002
Com_13520_pos	ENADENINE	C10 H13 N5	203.1164	8.326	Full match	No results	No results	11774.1295914	18102.6657789	12670.8816027	17597.53016	14301.6222365	16513.9306579	15520.8649902	14145.2244514	15370.3418795	15399.6302862	19224.5656967	17564.6895639	0.935566609168148	-0.0960877227729	0.409533082337193	0.583333333333333	0.0880355258615123
Com_13528_pos	1-Methyl-3,4-dihydro-2H-pyrrolium	C5 H10 N	84.08118	0.82	Full match	No results	No results	12824.5058633	12123.2472689	10136.777465	10853.2737534	12117.9425332	8027.92781755	14027.1017258	15950.748543	14971.1899996	14865.438107	16984.8309542	15211.6078557	0.718215584877441	-0.477511135868	0.00331986849980037	1	0.402871930311993
Com_13532_pos	5'-O-beta-D-Glucosylpyridoxine	C14 H21 N O8	331.12565	1.559	Full match	No results	No results	12584.8171985	10934.8242459	15217.734583	12040.1911101	13320.5286191	9136.29009303	11611.7273043	11441.174387	13042.3596199	16347.7050687	10826.0641446	11820.3096796	0.975296701909644	-0.0360869167872	0.773010657897223	0.527777777777778	0.0337025179716978
Com_13536_pos	dihydrozeatin riboside	C15 H23 N5 O5	353.16966	5.946	Full match	No results	No results	16071.4844228	19137.7609004	11072.6272556	13607.6239381	9524.79134035	20562.0387829	7691.25269868	5109.44082542	6928.68318352	7048.3171859	4819.2080415	5907.09090078	2.39911326332864	1.26250126959	0.00033282786027543	1	1.0071242266296
Com_13538_pos	Tri-2,5-cyclohexadien-1-ylsilane	C18 H22 Si	266.14862	12.147	Full match	No results	No results	11378.3325512	15438.3650156	10362.395207	16407.6942914	14964.8779947	12792.4197036	18952.8223252	15654.7297621	17530.9685974	16138.8420914	18874.5085225	15646.9143299	0.791294218761161	-0.337713878034	0.0210252263120395	0.916666666666667	0.288948281195306
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	15287.4684875	12977.0727034	16587.3142763	13496.755461	16269.0762438	12204.9507821	12412.0159356	12468.0004524	12753.1159263	16122.3221718	16262.8023152	13047.4213592	1.04522878614608	0.0638187628918	0.559057082890457	0.638888888888889	0.0531871879421086
Com_1354_pos	Scopolin ¶«Ý¹ÝÐÜÕ	C16 H18 O9	354.0937	7.03	Partial match	Invalid mass	Full match	803615.992126	741384.361447	944149.813534	917401.453901	898369.51006	885033.930588	879088.357243	1020962.55394	830267.727695	770981.272163	905039.212489	871289.879027	0.983387627122232	-0.0241678914491	0.764035824842772	0.527777777777778	0.02245665460924
Com_13553_pos	CYM5442	C23 H27 N3 O4	409.19881	7.791	Full match	No results	No results	15406.770056	16604.8843018	21419.0131482	12939.534321	15475.0390847	13639.9815198	5605.18800172	6138.52384041	4317.34096588	6376.9105798	5621.66071526	8905.7944914	2.58309593295893	1.36910122434	1.89542396408376e-05	1	1.13342417734627
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	6203.07447796	5215.1402854	3479.47621627	1448.10978398	1567.79123538	2051.30828446	3633.37804738	3367.56832981	3584.68571616	2509.43513128	1765.04557934	2525.36787148	1.14836630957477	0.199582910926	0.96951768946393	0.527777777777778	0.0131017831638609
Com_13559_pos	Cytosine	C4 H5 N3 O	111.04326	1.405	Full match	No results	No results	16406.852683	17373.5070687	12536.5017768	13841.5489595	17806.1140173	11834.2283848	17474.6991004	20604.2647263	17051.5465764	17809.6362422	11150.5999058	20010.6826121	0.862608262076041	-0.213222560592	0.247450350367579	0.75	0.16755053810675
Com_1355_pos	Diacetoxyscirpenol	C19 H26 O7	366.17035	11.583	No match	Invalid mass	No results	982882.30529	940190.119973	1033965.49494	970743.214313	974338.822916	971387.736597	1061782.9873	923001.975319	998851.191733	899449.463952	884843.367307	666577.16702	1.08078039274746	0.112073406994	0.24362266607574	0.694444444444444	0.103500693865553
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	20577.9257878	11890.4788345	16497.8406975	17925.1417503	15405.9982444	14969.0293082	12807.4288272	13965.9813925	21245.917679	15368.8358633	12701.3940092	18327.0991829	1.03018278512006	0.0429003372051	0.769507138649942	0.555555555555556	0.0403998558595456
Com_1358_pos	Benzoxazolone	C7 H5 N O2	135.03177	0.999	Full match	No results	No results	105219.997489	417130.145345	364333.472173	359309.172131	627291.157057	361643.278428	276147.685703	253895.550518	297271.697644	300644.796553	296035.254347	387341.067228	1.23385565045422	0.303173622563	0.707940743642252	0.75	0.117488617014482
Com_1359_pos	Isochamaejasmin	C30 H22 O10	542.12383	1.108	Full match	No results	No results	845171.940501	885087.135032	902488.907487	868681.63544	960680.652667	993828.578228	982813.103873	843292.781473	1087957.97375	868497.075995	964568.902207	965793.340638	0.95501701658207	-0.0664016554355	0.355802334987644	0.611111111111111	0.0521358440491954
Com_13614_pos	5-Acetylsalicylic acid 5-ÒÒõ£»ùË®ÑîËá	C9 H8 O4	180.06318	15.72	No match	Invalid mass	Invalid mass	13851.9463485	15695.9385989	14884.3073976	16808.9351277	12581.2312255	13551.133085	20214.0677817	20593.1782793	17468.2162974	18657.3267738	16407.9262641	17290.908784	0.789769583792827	-0.340496288188	0.00200486217059755	0.972222222222222	0.280369755247503
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	20782.2625628	18401.9888783	19219.6375619	11134.0082967	15269.0374428	10454.2253736	8622.38623911	9539.28952724	7986.38337602	6858.24896811	6193.777679	5859.9574659	2.11409384532107	1.08003941985	0.000713643100502748	1	0.862878091803529
Com_13628_pos	2-(Diethoxymethyl)furan	C9 H14 O3	170.09364	5.292	Full match	No results	No results	11231.4730575	13186.8007956	13605.6982061	13369.2413012	15805.4022083	12866.8846542	12897.8112625	9969.81941252	8801.4048014	9974.3586031	9335.55871057	10334.2271081	1.30584485025647	0.384983497909	0.00332591612009694	0.944444444444444	0.318211185931454
Com_13638_pos	Diethyl (3-oxo-2-hexanyl)malonate	C13 H22 O5	258.14589	9.672	Full match	No results	No results	17824.5258384	20959.7924725	18099.0776788	14660.827622	14315.3515828	12096.2053135	13746.7509257	16653.7785505	10793.5699009	8969.09711534	14723.9692406	13495.4572646	1.24971296904608	0.32159677834	0.0943577941203344	0.777777777777778	0.268398236899148
Com_13648_pos	13-hydroxypalitantin	C14 H22 O5	270.14677	5.429	Full match	No results	No results	14692.3027059	20899.6414312	16100.4036123	16643.7391982	13578.0354274	16392.4074516	12727.2121853	10774.9122397	15551.4752257	13686.3739335	12453.6473651	12686.0941281	1.26228671649478	0.336039642083	0.0144376804570018	0.916666666666667	0.271684231536883
Com_13662_pos	2-Quinolinecarboxylic acid	C10 H7 N O2	173.04744	2.153	Full match	No results	No results	9692.24155762	15280.7863008	19610.9091639	20224.5281505	16897.6139594	14020.1436395	20587.737768	16934.2328149	15851.3882095	16196.4281328	17834.3795667	14681.8734327	0.937701402095945	-0.0927995050859	0.493192225545328	0.611111111111111	0.103470980714098
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	16239.1402925	17574.7429183	14275.6076659	14884.1044352	10273.0354505	16140.7633523	13013.1496509	12452.0014885	15515.9616165	11100.8293118	11659.9280662	10032.7196711	1.21162848009006	0.276947395099	0.0879939575518006	0.805555555555556	0.221650654253491
Com_13674_pos	1-Mesitylethanethiol	C11 H16 S	180.09752	10.17	Full match	No results	No results	14247.9280458	13960.4829605	13030.1845226	13669.0501476	13423.4860222	15406.3384389	18822.0430771	13981.1978139	17322.3276179	14828.5420807	15008.1506136	19208.9803452	0.844372509914907	-0.244048485003	0.0303331006194975	0.888888888888889	0.192697178532261
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	16969.434901	19559.1363202	15039.0094789	11153.5768401	12512.8181727	14179.9211728	12133.3585297	13132.7518219	9871.11210115	10351.5707089	14756.8181681	14970.1186326	1.18876592609627	0.249464669242	0.156039621842085	0.75	0.198990028983177
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	18670.9280471	8990.63234706	20602.1305421	11562.6414403	9835.09571588	8533.32235332	7535.87869927	7101.27838208	4494.75723286	10171.1521815	7188.90482394	12170.5755766	1.60687747422003	0.684259926478	0.0534773856659743	0.805555555555556	0.542298421185707
Com_136_pos	D-Serine	C3 H7 N O3	105.04238	0.986	Full match	Full match	No results	4655561.81805	4667242.7535	4581804.23795	4548020.5706	4709052.31082	4301073.47551	30604156.3939	28555662.6854	31672219.972	28777277.5118	30350098.5178	29827732.6523	0.152751492599371	-2.71074161759	1.62628763554165e-15	1	2.22033243293063
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	14868.2611603	20466.4935453	12542.9657658	15078.6848375	17939.9354829	16180.9031679	11962.9711738	14986.8307707	13517.8719833	13841.2728847	14483.0288049	17462.906825	1.12546955268911	0.170527028113	0.219347009807657	0.75	0.133546219800995
Com_13761_pos	Cycloheptene	C7 H12	96.09382	0.524	Full match	No results	No results	15502.0418158	15577.4523523	10006.0060028	7581.71612575	14099.5062226	9531.99455046	8833.21695771	9524.47017676	8014.54001238	18570.4149628	13995.9902762	15189.3006776	0.97532352625866	-0.0360472377613	0.945382996717263	0.555555555555556	0.0399035717684978
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	16706.8103348	13705.1338942	15335.7177964	15262.0224083	15235.0399909	14059.5339373	16167.040589	18506.9872282	20169.2627464	16789.7898837	13962.6335047	17324.0898791	0.87742353755451	-0.188654686618	0.0636240510352564	0.833333333333333	0.149440704703971
Com_1377_pos	trimethadione	C6 H9 N O3	143.05791	1.102	Full match	No results	No results	914145.204611	1023820.69881	842320.398718	1040723.39001	983659.457778	912354.899618	866523.366384	898828.950624	892394.888321	906367.849398	808687.287825	931519.704314	1.07780485404781	0.108095989238	0.0935977711361554	0.805555555555556	0.0865459631782755
Com_13784_pos	hydrobenzoin	C14 H14 O2	214.09867	8.822	Full match	No results	No results	3061.75719782	1945.259035	1882.75225972	1641.7657895	1652.72315801	2417.62267238	1558.02044128	1924.84093576	13865.7472779	2202.28766028	2291.23713457	1735.45487675	0.534485543555138	-0.903777167565	0.474370902354165	0.527777777777778	0.315099892693798
Com_1378_pos	Aminohippuric acid	C9 H10 N2 O3	194.06882	3.185	Full match	No results	No results	865796.64728	583842.479126	614784.077	833046.336864	829909.435402	931031.424572	836430.951705	948297.420075	932897.231062	854711.587649	817341.705335	849159.299446	0.889206771922861	-0.169409159363	0.166277897836288	0.722222222222222	0.154803160945097
Com_13792_pos	Hendecanoic Acid	C17 H32 O2	268.23944	15.786	Full match	No results	No results	11639.7233695	11135.2136936	12267.8800396	13038.0677938	11450.6029876	11215.2197499	11707.0455192	14109.1726386	14913.3044951	11150.2525623	10293.2760288	13483.8546017	0.935099140563398	-0.0968087651632	0.386419315847588	0.638888888888889	0.0713897486734282
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	13448750.5871	28008197.2837	27126960.5284	26610305.7418	25633574.0928	25221233.5503	25634638.0522	26989111.3006	26742616.4476	27850328.2125	27051357.8792	25328465.2487	0.915114091463863	-0.127976472881	0.357299989926043	0.611111111111111	0.137633392645175
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	3637.29864827	19927.4672279	3676.47985782	9141.24514412	2791.12550965	7872.56419611	3834.35156172	17103.0006341	4139.2118645	2071.12244518	5618.16761017	4543.82113156	1.26096462304005	0.334527800741	0.609155306325788	0.527777777777778	0.266317096143124
Com_1380_pos	N-Acetyl-L-leucine	C8 H15 N O3	173.10487	8.417	Full match	Full match	No results	841743.305231	824217.424796	852325.400647	840025.950519	823511.522229	861733.464826	837883.659854	852500.884798	832340.647772	823629.399623	796793.910705	871448.993223	1.00577505418855	0.00830767642079	0.688541902399379	0.555555555555556	0.00720798263272881
Com_13830_pos	UV Absorber-4	C14 H20 O	204.15097	13.985	Full match	No results	No results	11803.1581824	15789.0424067	16459.5268299	16331.9587464	12678.6126946	15721.5744807	6612.26732425	10245.2705593	11037.4419427	6675.65564264	7009.5807508	6634.04028392	1.84144441455926	0.880837849016	0.000511873056008377	1	0.741242739295937
Com_1383_pos	Myristamide	C14 H29 N O	227.22418	14.207	Full match	No results	No results	400210.248264	643902.669503	406825.051323	441602.726999	527019.428793	494511.166801	327954.38751	659715.71255	595072.968527	351832.207008	1021264.47677	619198.963477	0.815116009449053	-0.294922692787	0.470535871971181	0.611111111111111	0.171020856155406
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	857449.775104	849686.337328	857889.091391	852573.610064	834325.474603	821028.675565	929323.394094	1032120.77158	962501.326789	884324.856825	924539.271379	925934.704937	0.896480327111002	-0.157656170791	0.00280809887226627	1	0.128036365750724
Com_13863_pos	Tanaproget	C16 H15 N3 O S	297.09366	1.225	Full match	No results	No results	17948.6309628	13316.3689248	17321.114963	16425.8421436	8360.7046427	10081.6617327	12950.4316971	14913.6290528	10626.1324999	12460.3256068	15422.0272559	14926.4934031	1.02651056970466	0.0377484825678	0.975804336131298	0.583333333333333	0.00787345651965461
Com_13872_pos	Maleamic acid	C4 H5 N O3	115.02675	4.691	Full match	No results	No results	18287.8565008	16137.2026526	16588.8251502	14538.0366896	14248.0938128	18320.854264	17453.852563	17100.1861048	18491.6784014	15824.8501024	17968.2375008	16425.963604	0.950187277885215	-0.0737162043402	0.308182527393231	0.638888888888889	0.0645542758317841
Com_1387_pos	2,3-dihydroxy-2,3-dihydrobenzoic acid	C7 H8 O4	156.04196	1.036	Full match	No results	No results	732718.629504	777300.782476	666335.697864	821745.800482	546703.278658	733654.330977	565721.629836	777719.29509	745099.99531	904824.477054	816828.603713	848550.176078	0.918371637792253	-0.122850007151	0.375694816998321	0.75	0.098028608093268
Com_13883_pos	p-Toluidine	C7 H9 N	107.07331	2.043	Full match	No results	No results	11333.8773028	12760.554581	15902.5123815	14634.8311252	10059.5339798	13376.2340627	15420.4723081	16519.4668493	14452.6537541	18226.5720285	15881.9980451	15862.4292498	0.810135255675185	-0.303765302443	0.022184250963815	0.861111111111111	0.259449410911493
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	11203.680202	19316.6230412	15264.4109666	17587.7492649	16223.7677921	10941.468409	15319.6059896	14587.1794646	17154.0827895	15803.3930891	14187.2087671	13178.334558	1.0034123427294	0.00491458956224	0.884552570767248	0.555555555555556	0.0186030200414245
Com_13907_pos	trans-N-p-coumaroyl tyramine	C17 H17 N O3	283.11992	7.668	Full match	No results	No results	12007.6715635	12933.2886682	16068.7472792	12794.6663387	11756.8329802	13586.7214677	11390.0331633	13625.5772137	18764.996826	13055.6742846	12492.5541637	14870.6136779	0.940005296092261	-0.0892592097731	0.536328477291492	0.611111111111111	0.0647009589912384
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	13247.6414598	14429.4177821	12590.867135	10287.6192525	13203.5972343	9300.9896597	14129.9034503	10666.8410128	10124.2032881	13323.0697616	8872.20530079	11351.5378237	1.06707349332539	0.0936595433645	0.521107906312357	0.583333333333333	0.0786306338854128
Com_13931_pos	Nefazodone	C25 H32 Cl N5 O2	469.22344	6.37	Full match	No results	No results	9285.3433461	10866.3700281	9418.091212	8355.44442603	12202.4340214	9424.62886306	7847.43657608	11604.1291694	11046.8180386	8750.91756186	7961.89010454	11242.6211789	1.01879260253347	0.026860389335	0.79570577422437	0.444444444444444	0.0295992071260605
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	18800.2332923	18482.6730809	13225.6336704	10152.6279771	12668.3644552	9285.87860075	15533.9749104	13077.0187993	15196.4375542	12329.4096998	15944.386962	17837.6753431	0.91877689866482	-0.122213512225	0.420129249389525	0.583333333333333	0.133946894050371
Com_1394_pos	p-cymene	C10 H14	134.10922	11.89	Full match	Invalid mass	No results	804252.419464	895713.240191	886726.837411	847235.169551	888366.056607	944836.804969	882425.356251	840853.898411	838085.572663	837266.770017	783729.74297	844859.267391	1.04772217875667	0.0672562126137	0.125601532220864	0.833333333333333	0.0543501772432085
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	10784.8748634	11458.6619985	17514.4895255	9764.83614742	11742.8356831	9359.47282235	6863.97017351	4469.74444792	13934.0775993	8791.14940778	7682.78151702	3927.22392963	1.54645936820129	0.628968928439	0.0464953177457394	0.861111111111111	0.594800292576881
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	13262.661919	12542.379498	10431.0104564	11275.5070614	8366.61541746	10712.0905915	9525.5251826	9013.37974877	10685.5451403	9149.19638793	14405.1802075	9936.19484371	1.06179131154857	0.086500241303	0.532105926560964	0.666666666666667	0.0745056519227729
Com_13961_pos	THREO-SPHINGOSINE, (-)-	C18 H37 N O2	299.28105	12.292	Full match	No results	No results	8386.05614757	8808.52541797	8166.83454956	10413.2387514	8680.03049934	7087.01238753	9895.50186762	10944.2327364	8109.62938757	9007.58923587	8441.38280802	11649.0684269	0.887924244515941	-0.171491500208	0.166152636271486	0.722222222222222	0.137846985775926
Com_13969_pos	Cetrorelix	C70 H92 Cl N17 O14	1429.66701	10.019	Full match	No results	No results	9369.9253596	16052.6061526	11760.379414	13753.992659	10984.6092689	11488.4796847	2746.98164731	2720.87596167	5830.62042788	2625.96806829	2657.70050864	3889.68094288	3.58590322899052	1.84233655543	2.52199404110486e-05	1	1.54842228885997
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	699150.2628	645433.620157	760922.072074	760720.450957	761220.370487	824238.144181	803068.959752	830724.359481	856822.530241	789645.990167	859612.298244	812365.129572	0.898923634386907	-0.153729534176	0.0238543074181807	0.916666666666667	0.128886026069493
Com_13972_pos	7-Deoxypancratistatin	C14 H15 N O7	309.08343	5.911	Full match	No results	No results	2875.32241929	5118.08299767	4575.76132714	3316.96684562	4066.21387086	4196.81433948	4691.64884568	4363.57109792	2864.68620609	3728.2078054	4831.2556251	6341.54070109	0.900385615059278	-0.151385087016	0.515801046578681	0.611111111111111	0.111123302258902
Com_13993_pos	D-Gluconic acid	C6 H12 O7	196.05789	0.533	Full match	No results	No results	12212.1206822	12753.4066702	12763.3894863	14863.9973976	11298.6230685	12323.439313	12004.5445406	12370.0747845	15679.2633749	13900.2906243	10499.6682444	13638.8147337	0.97595574573198	-0.0351123639645	0.775771775876333	0.555555555555556	0.0234675495394682
Com_14002_pos	2,4,6-Trimethylphenol	C9 H12 O	136.08856	2.054	Full match	No results	No results	11987.2868955	15058.8632385	12570.721546	12506.8391137	9924.67538273	12022.8508549	11891.066027	11436.2375872	13060.3925716	10098.6240217	11582.7888513	12616.8025928	1.04789250503574	0.0674907298468	0.531837243554736	0.611111111111111	0.050751656341343
Com_1400_pos	Imidazolelactate	C6 H8 N2 O3	156.05318	1.203	Full match	No results	No results	813102.348367	903522.693535	866327.50124	695789.828129	597376.162805	605790.682032	269733.477125	267611.674307	270861.827797	265389.894109	255010.784002	233894.212667	2.86841846537305	1.52025551005	1.08341518028936e-05	1	1.23097767873903
Com_1401_pos	disofenin	C18 H26 N2 O5	350.18282	5.82	Full match	Invalid mass	No results	792462.562675	805274.390306	829260.134775	813619.882727	702078.871538	731981.385843	781208.008002	682953.060414	756986.720068	889099.680316	802971.534778	819796.537296	0.987674176747109	-0.0178929044105	0.811678640794353	0.5	0.0147968632327804
Com_14021_pos	Caffeine	C8 H10 N4 O2	194.07943	5.239	Full match	No results	No results	16922.0920298	13543.3936363	11348.5464173	14046.5365252	13121.8866144	11354.6736743	12023.4910221	12565.6065685	10520.2637735	12556.0852121	13146.1135682	10671.8815539	1.12385647625037	0.168457805823	0.159633287641108	0.75	0.131112204420644
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	9808.0203639	8126.50649585	10136.1972091	11241.1181578	8032.83262996	17633.1307572	7654.50746453	12600.182634	9631.96411423	4934.81865373	5763.98909281	7790.40865187	1.34318627846682	0.425659397382	0.124592471464612	0.805555555555556	0.362516116031965
Com_14042_pos	2-Benzimidazolinone	C7 H6 N2 O	134.04781	0.699	Full match	No results	No results	15925.7166177	17354.3872304	15800.8922906	17848.2084174	10306.6515327	13462.1634118	10868.0334982	13584.5695275	7089.35884924	10174.1200067	7193.99882605	10773.7052439	1.5196425302873	0.603731994436	0.00998049747814831	0.888888888888889	0.506816419232978
Com_14052_pos	S(8)-(2-methylpropanoyl)dihydrolipoamide	C12 H23 N O2 S2	277.11574	9.218	Full match	No results	No results	18060.9423166	13175.4971486	17534.6583493	12439.9836584	17748.3969138	12721.2843361	16086.5148396	13099.6711156	18152.8679193	12399.8632278	13229.2920343	14550.5044113	1.04755610550219	0.0670275145329	0.671030284698986	0.527777777777778	0.049223844129375
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	11239.6124693	11963.0789962	18255.3379621	10469.994911	11795.3534727	15677.1041049	11939.3928187	15164.5614119	14913.9218007	11761.5593697	10362.2976416	10743.1405919	1.06030067305368	0.0844734327257	0.665698036901424	0.611111111111111	0.0607528298649176
Com_14063_pos	Mangostin	C24 H26 O6	410.17204	8.835	Full match	No results	No results	16361.4637364	13524.237019	16732.1787288	17176.3102347	9821.22913865	14625.5642122	17531.1570102	17803.4549355	16765.0937742	13042.1103192	17057.6205778	17585.9937744	0.884307285379444	-0.177380320225	0.209448418382905	0.805555555555556	0.159517393727709
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	10524.6842396	9180.51939642	14110.5367974	13432.6317015	11610.2587048	16278.319655	15949.0106743	9086.26687335	11030.6241956	14247.600876	11913.2163611	13074.0976833	0.997823846059174	-0.00314294750912	0.972937412896671	0.5	0.00847665318376677
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	15496.6388844	12897.8197989	13865.1385953	16668.7659755	17294.962419	14403.6967993	14230.4460242	12047.5821265	14605.4222309	15618.7546932	15643.8795821	17381.9002976	1.01227591035874	0.0176025709152	0.850725946782199	0.527777777777778	0.0184077882854531
Com_1407_pos	Ethanal tetramer	C8 H16 O4	176.10449	9.761	Full match	Invalid mass	No results	511472.591825	729948.036824	632809.562702	692344.631372	711157.934088	747030.027618	574642.394432	717853.485685	809372.092598	723082.357377	736372.069131	770711.401026	0.929070032694034	-0.106140744768	0.337038212487274	0.722222222222222	0.0897227865890495
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	16914242.0541	17324084.0091	26589703.8331	24655118.6093	24611519.8364	23349656.7373	30636198.9988	17364291.3456	24333375.7174	24517945.0405	23141560.115	18391305.5162	0.964299864906907	-0.0524462489062	0.779001371376447	0.5	0.0397486870086518
Com_14104_pos	2-(4-Ethylbenzyl)furan	C13 H14 O	186.10409	7.102	Full match	No results	No results	10502.2292787	15469.8717676	11846.2849103	12774.0340149	11518.7159808	14025.0995697	13219.6736781	12679.2540658	9765.77179818	10788.8433859	12125.33015	14214.9209631	1.04591657194065	0.0647677788815	0.593141946528339	0.444444444444444	0.0525265040639126
Com_14108_pos	L-(-)-Threonine	C4 H9 N O3	119.05845	11.633	Full match	No results	No results	13354.9233029	14081.8946033	14250.2689608	12410.7299373	11852.7604849	17138.2939702	12033.5694085	15185.7462282	12414.5844114	13732.9182561	12518.5804236	17146.8756747	1.00068162479358	0.00098304171469	0.982838388673163	0.472222222222222	0.00297016127457937
Com_14124_pos	Diethyl ethylidenemalonate	C9 H14 O4	186.08864	0.589	Full match	No results	No results	11076.7975291	10625.814635	10002.5096609	7510.2736061	9932.10758207	11902.3797705	11678.424395	9623.36710357	8241.210764	10044.998341	10492.5736934	12448.4403932	0.976344871035805	-0.0345372587284	0.781593886814499	0.472222222222222	0.0304454035861032
Com_14131_pos	Ciclopirox	C12 H17 N O2	207.12492	9.108	Full match	No results	No results	14363.6408359	14832.378181	17867.7421284	13787.1970205	15135.3644551	16850.5949709	6654.19470583	6538.26433408	5359.85708008	5225.57242031	6786.16690166	7291.89929972	2.45237290210475	1.29417836855	3.05431825459925e-07	1	1.06415525350129
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	10157.6536218	9024.63248096	10457.9985566	12233.4286343	11014.6502189	12010.0960269	10165.7625884	8798.81097899	10757.3593138	7846.51550004	12033.0366482	11700.0402641	1.05867609702543	0.0822612628975	0.463869731793307	0.611111111111111	0.0746838855847511
Com_1413_pos	Istradefylline	C20 H24 N4 O4	384.1809	11.583	Full match	No results	No results	924937.796554	900718.756114	979804.029401	935176.682211	920990.02739	917602.993682	1012671.85969	859168.16073	961541.880966	862367.163972	825121.7465	635375.088916	1.08203340040755	0.11374503323	0.240117729571671	0.694444444444444	0.105240159254161
Com_14153_pos	lobechidine A	C14 H27 N O3	257.19799	12.136	Full match	No results	No results	9835.65146142	11061.1062893	12331.0845028	13379.539122	11335.1736942	10552.0624171	12467.9371699	13927.2793742	12427.1641106	14150.5444179	14897.4833631	10877.6977747	0.869793837375789	-0.201254607767	0.0576615252197544	0.833333333333333	0.164523061311073
Com_14155_pos	5-Nitro-o-toluidine	C7 H8 N2 O2	152.05826	6.857	Full match	No results	No results	10761.330825	13634.5158878	13766.5152208	17190.5620222	6999.27552259	15736.3802254	16486.9671006	11209.531112	9833.92650109	9021.32150224	9235.95203981	9924.07311659	1.1883499420725	0.248959739632	0.360642549200917	0.694444444444445	0.184638875981402
Com_14198_pos	MIA	C9 H7 N O3	177.04205	2.589	Full match	No results	No results	7913.5141841	8369.99527133	9399.47302521	9650.15119093	9068.38345427	9130.92836516	9320.59830035	12560.3033337	12240.1550049	12861.8022935	10457.6752006	11600.6018381	0.775370288133287	-0.367042642213	0.00272429781072829	0.944444444444444	0.296020354420048
Com_1419_pos	Diethyl phthalate	C12 H14 O4	222.08845	11.466	Full match	Full match	No results	783597.617348	774666.891206	758807.145893	795197.348262	849868.636697	820751.631396	867381.394254	836591.432219	890094.059684	862925.598013	842950.758506	855312.736596	0.927769501656718	-0.108161673287	0.00460972931713679	0.944444444444444	0.0892107949184288
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	13299.0554746	13973.3592801	15360.1364602	11157.2929221	16009.2985453	11893.9662468	13104.6396035	12674.0703848	14754.5088883	15752.7204854	12556.9766461	10859.7789403	1.0249729821807	0.0355858814501	0.77040254414007	0.583333333333333	0.0282706598124787
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	1066.16480145	861.149438016	17297.3590931	1989.88796307	1551.04706373	1171.86456601	468.807105765	477.116818661	486.094871285	448.629095379	472.296180389	497.551193453	8.39765398661241	3.0699863452	0.0254503868018893	1	1.67646290032468
Com_14207_pos	Ethyl Butylacetylaminopropionate	C11 H21 N O3	215.15138	10.367	Full match	No results	No results	15678.5368362	8284.5239092	11161.9970872	12035.6651088	8374.85396767	11423.4383851	5880.53515237	10602.9282219	8447.92048446	13156.5646801	11766.5680092	6628.84247519	1.18546447045834	0.245452424472	0.281726486297109	0.638888888888889	0.222253060261095
Com_1420_pos	Linamarin	C10 H17 N O6	247.10475	8.359	Full match	No results	No results	640626.694231	739455.481262	702013.779767	673303.206399	715788.399854	663220.743363	752615.032366	748753.68111	801949.275124	697324.058537	630021.031549	740158.843107	0.945910947380803	-0.0802237271996	0.213369797722923	0.75	0.0638928832107323
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	12565.1167397	9256.92919705	10467.5311903	12828.2119885	14627.7583374	11649.5084748	11303.574168	15068.5633472	11484.2796788	10145.912518	10511.1086563	12568.6823178	1.00440244661568	0.00633744797535	0.977949515186515	0.527777777777778	0.00907972575637394
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	12868.7326117	12881.1426124	12432.6362539	9329.30905155	12733.760775	12173.7969397	12214.5829926	11509.0513849	12493.6681174	13995.5191621	13642.6450698	16618.1777853	0.899914235068117	-0.152140580709	0.187716439224062	0.666666666666667	0.123664243556069
Com_14249_pos	1,12-benzoperylene	C22 H12	276.09492	5.577	Full match	No results	No results	4657.05172052	4386.20351134	3827.78933555	3597.5845717	5416.84872492	3340.07021062	3726.5948226	3553.50438223	6568.32390024	3871.59602497	4306.29842151	3208.91866399	0.999616086776155	-0.000553976050344	0.908550313366906	0.583333333333333	0.0178562723128606
Com_1424_pos	1-Cyclohexenecarboxylic Acid	C7 H10 O2	126.06789	0.622	Full match	Invalid mass	No results	825393.922375	909422.774869	775037.84173	797560.584716	827108.461786	744157.755699	890374.583929	787122.723965	1015898.78943	825949.778683	796651.266147	831001.993639	0.947869081082202	-0.0772402858868	0.308578488552118	0.666666666666667	0.0610379624323145
Com_14258_pos	Lauryl sultaine	C17 H37 N O3 S	335.25095	14.389	Full match	No results	No results	9847.35794016	7279.87037243	8096.03851823	8218.81114951	10862.6396036	7584.5098462	10435.5447523	7381.16873145	9506.46606983	7854.69098536	6961.67317381	8843.28877077	1.01777843447406	0.0254235277434	0.850955931363177	0.444444444444444	0.0209749981982257
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	10440.840978	16797.0066656	12397.146862	9565.18609584	10016.9240011	11779.3993433	12114.924507	13676.9521028	10443.5551358	10760.5946367	11173.3985229	9644.55025088	1.04693027922984	0.0661653685738	0.740139098602999	0.472222222222222	0.0403758397512588
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	11130.4993556	12103.1207331	9322.44514052	14500.1549492	11445.264297	11130.0575914	10732.6710271	9171.86940521	9957.77122772	9370.83855983	9197.50389603	10658.8777155	1.17840740836315	0.236838405391	0.0450537002675495	0.888888888888889	0.1863995765732
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	9213.88594688	12822.1609478	10157.2322303	11258.1133275	11901.9470969	15780.8918287	12902.8022724	11962.0446436	4938.65684825	13142.6407447	11011.01354	15765.0658635	1.0202518994145	0.0289253964802	0.74168851170234	0.583333333333333	0.0752372275862147
Com_14297_pos	N,4-Dinitroso-N-methylaniline	C7 H7 N3 O2	165.05424	6.227	Full match	No results	No results	10619.3527926	12963.7846595	9055.08337543	11972.9068429	10085.2273742	12573.4303574	11375.249715	12039.1386932	15981.2302105	11458.8523943	11441.5680917	10645.6211392	0.922240941282327	-0.116784381779	0.353336021920889	0.611111111111111	0.0943258018502263
Com_142_pos	Leucine	C6 H13 N O2	131.09446	1.629	Full match	Full match	Full match	1773412.15712	1733634.14541	1011593.7817	1529523.7428	1832104.37077	1533264.30134	28271651.5366	29270024.4485	28350708.4765	27082346.9001	28952295.2002	27906674.3339	0.0554279418601117	-4.17324275104	3.78533594889185e-07	1	3.43987258226523
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	12557.4505604	13926.8081554	10002.7617012	8904.1495667	12882.1076901	10704.7792832	13303.1776283	12686.8434639	10728.8117764	12303.4304755	10790.2356601	9823.07480856	0.990557744845645	-0.0136870150031	0.85642973172805	0.472222222222222	0.0194008642373162
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	8119.20459184	14087.4707528	10482.3096128	13712.2691763	13299.6894073	8830.09371086	12198.5065124	8063.78751142	9425.27275216	9550.16344975	14327.4090798	12307.7442794	1.04035277525908	0.0570728176136	0.793240384353883	0.555555555555556	0.0420654165042709
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	5917.65720623	9434.01345092	5074.17775311	9175.62709566	6170.38582232	6124.47767191	5987.03246518	6704.94835086	6952.24990902	5727.27575271	4858.74766626	6483.78994381	1.14115293046746	0.190492145914	0.36949241756002	0.416666666666667	0.131648277893557
Com_14344_pos	Dimethyl (2-oxopropyl)malonate	C8 H12 O5	188.06804	1.967	Full match	No results	No results	9231.72592287	5765.28521953	8566.8821586	5139.41934065	11798.0698445	6282.06814274	8984.15607174	8828.66200806	9270.83638737	6943.7251508	6693.29917692	8373.41973332	0.952934304354478	-0.0695513372568	0.577239968727677	0.611111111111111	0.0984376187709653
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	12909.6460547	13372.6901423	11465.9916829	15850.3609584	11505.9419764	13697.5264659	2190.07505497	2088.58118463	2114.58392789	2081.34620939	2148.10203795	2164.66727886	6.16250608556118	2.62351716617	1.57154024286588e-07	1	2.14185335447896
Com_14368_pos	Nikethamide	C10 H14 N2 O	178.11025	9.398	Full match	No results	No results	10836.6396177	12728.2308813	13792.5678397	15680.2273126	12859.9004524	13760.4675222	14639.9844197	14031.5500017	15084.2134978	11458.0798968	13709.5656104	12448.5169955	0.978937734322399	-0.0307109952638	0.73272617691859	0.555555555555556	0.0298720677396274
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	8266.64444617	8246.98634317	6049.56144589	9235.62190201	11150.1410302	7117.48524464	9435.47044383	6872.46813669	7317.96895634	7318.85300535	8509.57864488	8866.10744771	1.03613364318579	0.0512100975481	0.81808679988147	0.5	0.0295764931303471
Com_14378_pos	Tyrosol	C8 H10 O2	138.06789	0.905	Full match	No results	No results	9793.57928558	11158.3371365	9038.77823962	15634.6424698	15520.319286	10407.5640653	13790.6106599	10612.9685219	10637.7154509	10273.4643238	15010.8296377	11333.1606799	0.998527342545481	-0.00212616154492	0.903343254010284	0.555555555555556	0.0171508694957412
Com_14380_pos	2-oxo-8-methylthiooctanoic acid	C9 H16 O3 S	204.08237	6.098	Full match	No results	No results	12481.2661293	12164.3813635	10373.4532565	13079.2915326	11311.1202238	14909.2432188	5928.44506007	5510.42381371	5458.98742707	5283.69090314	5392.72475038	6035.42330494	2.21122968093302	1.144848886	2.49662846453877e-06	1	0.931610749541914
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	9223.58634895	14344.6320344	9691.46192658	12198.9650618	11121.1269273	14721.1531654	12904.6786337	9724.83682168	12342.176122	15037.0197565	9642.99303407	11411.5430537	1.00334459866955	0.00481718462275	0.999024130710073	0.555555555555556	0.0118820268271362
Com_14409_pos	Isoniazid	C6 H7 N3 O	137.05882	2.391	Full match	No results	No results	6526.97016902	7563.12856902	8381.16557515	6266.39469457	9134.92912215	9189.70627225	8225.64769184	8861.89298033	6331.02802478	6132.07557506	9051.52204192	8034.12745281	1.00913453023413	0.0131185165295	0.924950645811262	0.416666666666667	0.0155947095048778
Com_1440_pos	cyclandelate	C17 H24 O3	276.17145	12.269	Full match	Invalid mass	No results	608603.203444	671312.357659	650700.655712	611348.764714	681130.799553	660048.735763	701307.684861	793955.514104	793001.960013	766514.408085	831426.919022	713404.2828	0.844233286675759	-0.24428638147	0.000676020233258227	1	0.199077337528948
Com_14410_pos	(Z)-2-Butene-1,2,3-tricarboxylic acid	C7 H8 O6	188.03169	1.623	Full match	No results	No results	10710.2030438	7137.54043729	15840.7087597	11671.1780099	8479.96307537	11382.9281028	8248.97106155	11593.9381411	9002.34658882	7662.2466648	7448.9830319	9969.60711584	1.20947983210654	0.274386712797	0.231642572517048	0.694444444444445	0.202852377126335
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	13278.2603728	12279.8216789	12933.2321957	7375.46962711	10744.6524176	8694.94555427	12081.5308731	8856.37742418	13697.2187807	14784.5331804	8364.24320366	7114.75115444	1.00628252206936	0.00903541047693	0.900549625958639	0.5	0.0272314054211197
Com_14432_pos	LSM-3627	C20 H11 N3 O2	325.08619	7.002	Full match	No results	No results	14944.2668537	11400.583882	15735.341924	10643.6249837	11196.6508952	10762.4205004	11211.8353993	13818.57991	12350.6458708	13702.6531476	11698.7697045	7409.57258256	1.06397921133566	0.089469962873	0.571622582188767	0.527777777777778	0.0816338540991175
Com_14450_pos	methyl indole-3-acetate	C11 H11 N O2	189.07853	1.732	Full match	No results	No results	10444.8057588	12270.0590246	9092.15881627	10415.0189549	10856.2832447	9672.94265906	10252.9501981	12269.8753135	12995.794377	12341.1057558	11166.8386501	9092.35592029	0.921201749241842	-0.118410944264	0.281052532420864	0.694444444444444	0.0935011590552863
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	12359.993417	11242.186677	11969.6308979	9475.89202799	8426.29894855	14920.3659866	11213.625668	8255.14448535	10092.009788	13239.013768	6490.16045056	7784.47661377	1.19833640087008	0.261032963001	0.186527160059561	0.75	0.227592141781106
Com_1445_pos	Succinic anhydride	C4 H4 O3	100.0159	1.114	Full match	No results	No results	788730.210464	808539.478279	792930.377671	800254.174363	751534.990661	627256.056423	708774.363025	719583.087883	669751.852362	765181.688033	761543.267453	734157.815938	1.04823436463388	0.06796131124	0.347748714358237	0.777777777777778	0.0525710611996245
Com_14464_pos	Queen Bee Acid	C10 H18 O3	186.12534	15.79	Full match	No results	No results	15314.8353464	12629.6701354	12058.4494149	12596.7800056	15194.2809059	11219.7854293	13109.2534171	10690.5929806	11093.1125187	14406.590657	13320.5663282	12610.4624802	1.0502883659421	0.070785486937	0.508951545977498	0.416666666666667	0.0582088039143635
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	5877.66894543	6000.99098134	10192.9983963	10287.8351652	11834.6693881	9084.90115527	8028.00276627	6885.57723976	10723.9186381	6739.93007725	7798.92615546	12206.1129402	1.0171163416304	0.0244847095725	0.963086152675872	0.472222222222222	0.01333500079655
Com_14477_pos	Oxocamphor	C10 H14 O2	166.09917	2.182	Full match	No results	No results	12014.6836406	15336.7430356	12364.9112089	11413.1855285	11755.0111105	7695.14606289	11928.9540441	8920.2080338	13812.01179	14299.7529712	13594.5778201	11612.4663372	0.951619407121382	-0.0715434008121	0.633149599373957	0.583333333333333	0.0692236931000644
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	11415.4320402	8324.74707884	11746.6894533	10680.4616844	10794.4222671	14788.2774164	5236.34446248	8310.80782433	6171.87160483	6982.33614078	7103.37758336	8275.4328114	1.61002270790423	0.687081036383	0.00108355696321522	1	0.561101001345974
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	5941.53515727	5481.11478572	3888.31035918	2802.78248941	2955.46691306	4415.70761155	3526.0991199	5455.95318506	3818.62843789	3608.62335005	3631.8697068	3620.22757123	1.07706711520055	0.107108151229	0.75088864013983	0.611111111111111	0.0561891533726557
Com_14489_pos	13-KODE	C18 H30 O3	294.21859	0.532	Full match	No results	No results	8679.56809274	8938.9002849	7943.77400371	12283.3723844	9068.34028559	9924.64684749	8743.36672272	11719.7585927	15423.7547439	11676.5495001	8659.02071466	8180.57512236	0.882545525601533	-0.180257393993	0.383146076549564	0.555555555555556	0.128438389689648
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	185286.676294	175905.66426	166812.614018	155450.946661	143792.864445	162168.23714	632037.710703	798893.545297	684938.356331	734773.63778	734754.223151	961971.487259	0.217580102122314	-2.2003814679	1.11473967384336e-08	1	1.79587125706307
Com_14524_pos	oxmetidine	C19 H21 N5 O3 S	399.13579	1.187	Full match	No results	No results	12463.6719681	7599.10950235	8048.22746134	8779.49951712	11494.0178008	9699.85764273	11519.6442874	10562.9267602	11968.0775086	14295.4191814	10858.2671194	10433.9292984	0.83408718750977	-0.261729897772	0.0739398358800179	0.777777777777778	0.227174771289531
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	7824.56990078	9546.8025298	11042.4436536	7912.38073186	8981.05576437	10935.9806772	5398.92212586	5353.22063932	5732.23649246	5440.67131176	5719.00294494	6818.39611396	1.63201495727175	0.706654279542	0.00013097334324498	1	0.571895783878849
Com_14539_pos	Hexylresorcinol	C12 H18 O2	194.13037	14.332	Full match	No results	No results	12552.5507526	12149.96452	13676.8482312	12238.7525713	9967.16066128	14385.6537767	11986.2145591	9300.58818951	10632.3644483	12060.343295	12699.3042208	9840.36325469	1.12705738110327	0.172560968328	0.130784378986051	0.805555555555556	0.141369475961061
Com_14540_pos	Azulfidine	C18 H14 N4 O5 S	398.06673	8.412	Full match	No results	No results	3418.65119819	3561.03715439	3609.21821116	3411.89904288	3426.57721506	3191.98908846	12752.5020049	7740.86528912	9994.27700916	14200.8658305	8459.12944467	11046.6811496	0.321202431559688	-1.63844528053	5.80717298671687e-05	1	1.31634230162838
Com_14546_pos	Coumarone	C8 H6 O	118.04164	1.884	Full match	No results	No results	8054.37912318	7387.22374653	9941.5872708	7416.08814809	8543.02054343	8021.91259744	14945.5274594	13223.6046208	13542.8982194	9431.54988967	9212.26375388	9646.44626355	0.705179948880377	-0.503936641304	0.0107756249733002	0.916666666666667	0.396200135851911
Com_1454_pos	Phthaldialdehyde	C8 H6 O2	134.03654	7.922	Full match	Full match	No results	516155.86973	426631.833403	636312.658932	433970.718859	443030.819109	503906.927955	441405.260934	439771.006921	691278.758181	553599.114839	456076.847269	511021.694654	0.956955291747978	-0.0634765702598	0.678513987793039	0.611111111111111	0.0479122594483145
Com_14564_pos	6-Amino-2-naphthaldehyde	C11 H9 N O	171.06815	5.976	Full match	No results	No results	11056.6823768	9486.46962014	9905.30601013	9904.47746365	9408.16330698	12117.7241839	10152.2091169	12092.6075158	14934.4462395	9242.79298331	8895.70438945	9343.95502076	0.956962287612012	-0.0634660234124	0.748573460221809	0.583333333333333	0.0377064329357224
Com_14568_pos	N-[(2-Naphthyloxy)acetyl]valylglycine	C19 H22 N2 O5	358.1514	9.393	Full match	No results	No results	13433.2075818	11114.6223056	11690.3974221	10051.0596307	9716.40153205	11604.2989135	10704.4388357	11429.1706579	9006.80784839	11166.1102444	8519.49251567	12924.4045969	1.06054175646696	0.0848014248872	0.447622731459637	0.638888888888889	0.0746226199174645
Com_1456_pos	Vanillin	C8 H8 O3	152.04712	7.967	Full match	Full match	No results	664715.146335	698584.090451	669675.644399	798346.782456	701842.045283	707159.110165	639191.749363	748599.650079	689419.009015	779307.66263	649732.048473	899361.198176	0.962482278456662	-0.0551681173281	0.592281945430354	0.5	0.0391072902275879
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	5641.77704155	3751.75200143	8795.41427755	4348.36235748	3856.24545333	4840.43398353	5031.74776132	5191.28873125	4521.06709601	14001.2959352	4097.65030932	11900.2893733	0.698070051740849	-0.518556275891	0.301246696842818	0.694444444444444	0.330932342394639
Com_14578_pos	mephenesin	C10 H14 O3	182.0939	5.837	Full match	No results	No results	7139.73362472	7373.27386539	10766.138358	7676.94100276	5151.89127338	7553.11568288	8275.16008368	7939.04804778	10101.3281151	7912.2391417	8335.18358166	9011.11260231	0.885349797197632	-0.175680525594	0.216347821192348	0.833333333333333	0.166869129080336
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	7326.36487462	7325.49570365	8591.56162727	9848.25811361	9225.47834178	8884.19406181	8652.13138616	8044.24758452	8537.24946712	11209.6580185	7209.73824825	11303.4863312	0.931670365490138	-0.102108489999	0.500958049259836	0.472222222222222	0.0747869772083293
Com_1458_pos	Sulfopyruvate	C3 H4 O6 S	167.97275	0.535	Full match	No results	No results	419605.774661	446818.182324	595780.487949	491542.336651	462437.05055	440674.741337	432482.816203	356362.917184	381412.848513	353474.927762	416997.231359	469302.435797	1.1854021765974	0.245376611651	0.0343903084186294	0.861111111111111	0.199431698299195
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	908794.072955	842211.746377	822449.094726	840241.161346	944853.732957	789689.252974	910361.057863	847180.561442	805498.787686	920714.005694	841023.991758	869572.893911	0.991122618712059	-0.0128645405387	0.782274879242248	0.611111111111111	0.012620884694013
Com_14607_pos	Zeranol	C18 H26 O5	322.17641	11.042	Full match	No results	No results	1967.23712125	2594.95575815	2716.53864731	2707.3595802	3161.68792721	2702.8709002	2100.94551613	2419.23119454	4067.89153589	2036.94589086	2255.96219144	3545.0988213	0.964968794396731	-0.0514458062859	0.953680538302174	0.555555555555556	0.0146927558903924
Com_1460_pos	alpha-Acetyldigitoxin	C43 H66 O14	806.44824	9.693	Full match	Invalid mass	No results	721932.524583	772538.796783	781166.900371	731376.20327	688943.732433	779684.263598	26136.9947336	25223.8316005	25134.8221653	25554.7977039	25478.1200763	26911.5866076	28.9797849676238	4.85697498491	4.99020967281064e-14	1	3.97774803897239
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	10112.4600819	14644.7375666	10681.0267416	9172.59025672	10233.7446308	10673.882822	13932.9242084	10780.7062184	8787.63031369	10623.4859294	7219.7340828	8443.74935158	1.09584180674619	0.132039549124	0.392709099287665	0.638888888888889	0.121601314165373
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	8849.51521212	11677.4690077	9840.00194692	9468.75781761	8827.49389603	7535.52904744	7481.02375031	11649.5339569	11769.347752	9050.47415401	10874.1603825	9055.36989924	0.938524574041655	-0.091533574249	0.542399521766018	0.611111111111111	0.0707028012296595
Com_1462_pos	Acetyl-N-formyl-5-methoxykynurenamine	C13 H16 N2 O4	264.11006	8.749	Not the top hit	Full match	No results	886703.094228	912585.182727	943874.537549	882176.345756	762355.198104	932429.349073	38428.5719185	46449.4671915	51954.0209229	42099.906033	39561.8189803	45791.6358953	20.1302201554834	4.33129104536	1.86275426384215e-12	1	3.55152083399001
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	3639.31351203	3205.32822575	12155.5162737	3093.56168236	7281.28682251	7451.56731054	3211.88711574	1992.46692952	3588.32953109	4044.28501016	2163.64697923	6768.1459612	1.69171653524318	0.758487850101	0.136907468200807	0.722222222222222	0.56377499784777
Com_14717_pos	Tryptophol	C10 H11 N O	161.08364	14.109	Full match	No results	No results	5842.51873012	5766.15903113	8708.32673628	5751.54676358	9403.45324956	6412.23418609	8231.76411316	6268.95416355	6829.17569324	9429.32654377	5725.98174208	6722.45662607	0.969370703728053	-0.0448796127801	0.753000650746009	0.583333333333333	0.045810063556732
Com_1472_pos	Mapracorat	C25 H26 F4 N2 O2	462.19477	0.989	Full match	No results	No results	784411.402552	865698.269097	646675.559798	649825.478036	823929.819374	811737.638338	614640.67791	644817.963297	885149.224227	627317.430339	624049.485972	526722.290318	1.16814479502622	0.224219111649	0.0938753531552284	0.833333333333333	0.191092335419166
Com_14730_pos	DL-Cycloserine	C3 H6 N2 O2	102.04274	11.259	Full match	No results	No results	8163.49972019	10328.6709385	7539.12406281	8610.48307155	7730.80353061	10377.9760657	10218.8614066	9223.99559942	11293.97734	8574.97094403	10685.4095978	8395.88222685	0.903369747382015	-0.146611494188	0.201836918873599	0.722222222222222	0.122796863963763
Com_14749_pos	3-Isopropyl-2,5-piperazinedione	C7 H12 N2 O2	156.08964	1.61	Full match	No results	No results	5575.6970996	4180.63879519	6869.52112275	5141.1088145	5032.93101923	5498.87829766	7230.2353931	10377.7888381	8968.71849441	13069.7620599	10193.3653058	6167.23585927	0.576690664527998	-0.794130426659	0.00314019447872912	0.972222222222222	0.628156529565957
Com_14772_pos	N-Acetyl-L-aspartic acid	C6 H9 N O5	175.04794	14.486	Full match	Invalid mass	No results	8326.54477168	8771.78497272	8339.66615344	8363.55839131	8116.71805043	7406.76052788	7331.1362729	8888.68477874	12490.0292698	10788.6212827	13226.0808848	9842.77503301	0.788351282067397	-0.343089470322	0.0578677972696997	0.833333333333333	0.259450691739722
Com_14779_pos	N.pi.-Methyl-L-histidine	C7 H11 N3 O2	169.08479	0.59	Full match	No results	No results	7491.74819393	8389.9690533	8680.09634333	8294.56731352	9675.37353213	9287.0875976	12045.5071423	5480.78583679	6287.7638296	9347.64480711	7522.28699948	8493.22946109	1.05371641708845	0.0754866518819	0.521396631065324	0.583333333333333	0.0987738881252293
Com_1477_pos	Nootkatone	C15 H22 O	218.16641	13.197	Full match	Full match	Partial match	669973.660698	719486.091106	689667.581178	622826.257265	806963.619144	711118.06251	654780.451188	729510.279694	756601.78617	762834.111348	764792.938752	814895.117278	0.941254728579164	-0.0873428874209	0.212266499868401	0.75	0.072713266220868
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	695050.715986	723375.696287	712159.85321	751451.20218	753615.489794	787723.149458	840964.737233	796564.753815	897321.52854	804919.240262	908752.806027	939385.911826	0.852631787860221	-0.230005251955	0.00117961643698905	1	0.18713323630582
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	10593.2654304	12171.6559938	7142.62452952	12479.2795378	7924.16648833	11352.9957531	10214.5048866	8767.61569502	7551.9822009	7088.75463627	8670.72408765	10565.2379582	1.16657898071674	0.222283985188	0.248460606370607	0.75	0.168635862079368
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	7561.62504173	11403.4213487	10358.0126234	7939.90422116	10987.6695608	9430.334853	10099.0089777	9251.11531095	13566.2560471	12781.8578935	11170.2874207	9231.88396244	0.872626478217438	-0.196563844628	0.187279572947064	0.666666666666667	0.161853500158253
Com_1480_pos	mefenacet [JMAF]	C16 H14 N2 O2 S	298.0765	0.961	Full match	Invalid mass	No results	612603.380292	921892.102924	633510.97713	590702.633104	523673.627346	581770.676696	913997.878841	658216.16133	640039.301863	561749.501498	840165.517194	547415.407683	0.92852952446258	-0.106980310609	0.54937248995876	0.611111111111111	0.0858558703309567
Com_14825_pos	2978	C14 H16 O2	216.11435	11.662	Full match	No results	No results	6810.58171455	6460.747983	6836.76719399	5023.75791359	8273.02917255	6549.31352189	7794.59448521	7755.71657562	8904.83368354	5649.73340608	7261.89565214	9220.02685447	0.857629133918968	-0.221574179476	0.148146297342084	0.777777777777778	0.179599537561369
Com_1482_pos	N-Acetylmuramic acid	C11 H19 N O8	293.10974	0.985	Full match	No results	No results	822907.909953	879621.733178	846865.256203	926496.189286	840399.664228	727982.615183	802497.63962	813648.685548	808490.486279	818554.583068	776969.2141	821539.0863	1.04183937168362	0.0591328634716	0.304015488220279	0.833333333333333	0.0454794548528442
Com_14836_pos	Sialic acid Neu5Ac	C11 H19 N O9	309.10665	8.9	Full match	No results	No results	8640.07673646	8917.10128229	7467.67422225	8845.02811141	8020.37833961	8305.96438422	11514.7273584	9237.75335589	13336.8378721	7058.4109548	6375.8412775	9392.2042752	0.88193867154466	-0.181249758078	0.452731642733422	0.666666666666667	0.112769753079846
Com_1483_pos	Tilarginine	C7 H16 N4 O2	188.12711	0.982	Full match	No results	No results	747191.270525	813244.197926	781779.744341	813814.040226	805192.477482	777124.403083	821928.032334	776259.602513	760729.316061	719549.00643	727058.274356	757271.36291	1.0384743377912	0.0544655655337	0.144009590883392	0.75	0.0453098185582686
Com_14856_pos	5-Methylangelicin	C12 H8 O3	200.04675	9.198	Full match	No results	No results	7390.23116735	8381.9247834	8328.04507838	8207.07246464	9769.34292663	6604.26462082	9642.52706671	9133.17301824	13213.0374745	9555.51966804	11448.4630215	9595.52624701	0.777795892465707	-0.362536478957	0.0106079989949817	0.888888888888889	0.295010619038541
Com_14874_pos	dipyrocetyl	C11 H10 O6	238.04715	7.595	Full match	No results	No results	8449.02099879	7240.89116671	8181.87582186	9427.89850709	9083.16325396	9616.3139466	9602.25477413	10608.9103752	9874.44965706	12382.0804831	10779.2997345	11882.8172378	0.798392654442159	-0.32482964757	0.00356175114715451	0.972222222222222	0.26661641117302
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	9242.77120624	10481.9258035	13082.2221064	6300.81360992	6731.24160138	10902.6298869	10211.7366747	9424.08659532	9132.48951724	8642.21178266	7727.31131791	9053.74671614	1.04705567705977	0.0663381594438	0.898709862305667	0.611111111111111	0.0208212741725128
Com_14898_pos	Sebacic acid	C10 H18 O4	202.11977	7.472	Full match	No results	No results	7680.18881492	8871.45527588	8041.97057562	10380.6927548	9868.80269282	12444.2805167	9724.69712382	11295.4743019	10638.1838644	7855.19745642	9177.04277502	10940.8877545	0.960690351530111	-0.0578565965612	0.625598197029088	0.611111111111111	0.0559832299989617
Com_1489_pos	Senicapoc	C20 H15 F2 N O	323.11061	1.076	Full match	No results	No results	692847.604688	913201.367218	743842.310973	692960.5996	937436.104949	749645.116541	768083.865918	763961.126864	781883.835416	787025.968166	657769.56708	756081.928573	1.04764917873274	0.0671556893607	0.527489478572115	0.555555555555556	0.048099614884784
Com_148_pos	Hexose	C6 H12 O6	180.06282	0.981	Full match	No results	No results	23292516.6269	23679945.8042	21801780.6637	24294535.8615	21567835.9643	23518906.5613	22329553.9329	21373364.7086	20336681.3237	20332243.9061	19777366.2086	20606656.6487	1.10740701102618	0.147185560754	0.00323248481333766	0.944444444444444	0.120384738571631
Com_14902_pos	Dibenzothiophene 5-oxide	C12 H8 O S	200.02931	2.279	Full match	No results	No results	10048.8195136	11339.7992462	9640.53285226	9507.01285505	9745.14076635	10986.6950936	10141.9751087	7915.61994828	10564.9012887	8767.14905458	8923.36247486	10049.3494302	1.08703757713975	0.120401812873	0.147084688002102	0.666666666666667	0.101877606115121
Com_14907_pos	Dimetridazole	C5 H7 N3 O2	141.05363	6.367	Full match	No results	No results	8578.66827346	7980.09873506	10759.9619672	8730.35827132	10160.3644558	9707.26392151	11726.5982886	8893.78230395	12387.7930902	8595.09815299	10186.1587856	8599.73949993	0.925939460867922	-0.111010223606	0.400492142599343	0.666666666666667	0.0845841688300427
Com_14915_pos	[5]Cycloparaphenylene	C30 H20	380.15679	6.21	Full match	No results	No results	7315.83725422	7717.62769038	8158.03726795	8746.3542071	9929.13655461	8341.02331493	10772.7544777	9072.32591771	7091.84709927	11159.3816707	8936.47633791	8597.15729189	0.902535824529739	-0.147943896577	0.261225201528608	0.722222222222222	0.113897030193402
Com_1491_pos	Vigabatrin	C6 H11 N O2	129.07872	0.901	Full match	No results	No results	334642.982229	329995.918922	338935.124551	284577.353801	287207.21547	265880.009179	951596.525907	591223.638846	858831.948015	809662.762515	759751.916813	820710.057087	0.384249655629505	-1.37988412794	1.0996612042503e-06	1	1.12343547896742
Com_14923_pos	6-O-Phosphonohex-2-ulofuranose	C6 H13 O9 P	260.029	2.159	Full match	No results	No results	8641.69982168	9381.70437486	8287.64329425	7004.73318184	8527.30229979	7928.47594401	9387.39161839	7308.12437082	8648.38175485	9166.17216255	5782.91586095	8240.88164007	1.02550160485677	0.0363297495624	0.695675050423607	0.527777777777778	0.0412482005081578
Com_14929_pos	Indigo dye	C16 H10 N2 O2	262.0735	6.921	Full match	No results	No results	8485.59015337	7270.4945234	7271.41690427	6557.62655004	4995.7108623	6757.74889513	5034.4010551	7643.1186284	5101.4957884	7753.13461774	7324.43292459	5973.3789828	1.06460541711763	0.0903188123763	0.553842852020595	0.5	0.0788278601104703
Com_14939_pos	Alexa Fluor 594-Pyridostatin	C75 H80 N14 O15 S2	1480.53032	8.015	Full match	No results	No results	6367.95592976	6316.19084618	3084.83427692	7530.56181549	5119.79560168	5063.34775968	5302.4368928	6351.79136729	5118.23497573	6169.26116662	6329.43259662	6221.40890882	0.943371812469502	-0.0841016004625	0.518004928253379	0.527777777777778	0.108371298625379
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	686293.019418	591438.308775	585712.978826	548364.082892	707551.341867	642426.543099	798109.599122	925726.12549	352410.1922	571111.713539	795782.397072	928226.906779	0.860551477718427	-0.216666598813	0.541292543341867	0.694444444444444	0.121601218346699
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	6966.92253393	9283.16759352	6984.49350529	10653.8200287	7513.93402834	8523.14571897	11543.1554246	9545.97233053	7977.85060312	9151.56099199	8202.20796161	7968.91844919	0.917922232287595	-0.123556163302	0.352035001874263	0.666666666666667	0.105249985527136
Com_1494_pos	4-Oxocyclohexanecarboxylic acid	C7 H10 O3	142.06283	3.24	Full match	Invalid mass	No results	500892.085584	425837.367471	557011.446443	553072.227624	544416.548308	303508.692355	170106.234555	159679.044016	176382.701808	169282.704737	174275.283287	167993.736112	2.83451165874767	1.50310020318	0.000109625187466265	1	1.20648908056203
Com_14976_pos	5-Methoxybenzimidazole	C8 H8 N2 O	148.06326	8.395	Full match	No results	No results	6485.83441631	7523.9011802	7085.79696767	6425.09835539	7850.93403168	6906.64582223	9688.2767769	9057.13100355	8825.91261803	8380.41267303	8263.30584605	6951.10968368	0.826292615904559	-0.275275319591	0.00879401869582001	0.916666666666667	0.222536069131683
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	11042.1523452	8577.32269379	9673.27349638	12147.581178	11060.7262162	8480.4153091	1957.09540945	2309.22479572	1998.91746413	1997.21189125	2000.3283739	2035.95881255	4.95835243026444	2.30986081909	9.66254231777452e-08	1	1.88318200832039
Com_14980_pos	D-Xylulosonic acid	C5 H8 O6	164.03225	6.378	Full match	No results	No results	9962.180218	9473.84385222	9534.18969165	7895.35738598	7559.448127	8903.33728016	8695.73437541	5869.89475071	9212.98617551	8534.12764426	7652.39113202	8168.92687923	1.10791309718279	0.147844723282	0.211277574142064	0.722222222222222	0.127440452912135
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	3914.63920622	2380.41673857	2946.42743727	2835.59270482	3625.96463517	3389.23641325	4185.00702516	6097.9284751	1263.13787645	3234.940267	12149.8431218	1288.54828789	0.676565544141395	-0.563698388879	0.818405891172496	0.583333333333333	0.105864072802139
Com_14990_pos	Theophylline	C7 H8 N4 O2	180.06499	6.368	Full match	No results	No results	10049.6286023	10426.2346873	7882.38936522	10799.2268345	7779.79066679	9314.99204664	7797.2057639	11981.9906553	7909.13818547	10635.935859	12135.5940083	11248.3554617	0.911584587324272	-0.133551562538	0.423725598915738	0.722222222222222	0.0998227290122603
Com_14993_pos	Acorafloxacin	C21 H23 F2 N3 O4	419.16733	6.543	Full match	No results	No results	5194.48601169	8407.50722554	8590.69686446	6953.7878202	7455.57625982	8609.60047021	8483.23808782	12311.6214183	10578.5029081	10153.1625911	10111.7495641	7934.44863422	0.758932145797181	-0.397957191194	0.0219413999969835	0.861111111111111	0.331508482809028
Com_149_pos	5,6-dihydroxy-2-indolecarboxylic acid	C9 H7 N O4	193.037	1.007	Full match	Invalid mass	No results	23118475.8513	24515749.3854	24164984.1104	22340799.37	25258101.0799	21533298.5968	22199102.6919	25045143.1014	23812647.9364	21263031.1429	22404228.7945	23795242.0705	1.01741281531988	0.0249051715974	0.629328321801333	0.611111111111111	0.0208479699894217
Com_14_pos	N-(3-Carboxypropanoyl)-5-hydroxynorvaline	C9 H15 N O6	233.08928	1.015	Full match	Invalid mass	No results	189926112.669	193623318.413	199787677.865	193213771.346	194130926.447	183097867.096	188499009.906	187584880.138	194895308.173	186718685.286	187461119.809	191970623.058	1.01464217190361	0.0209710300325	0.325350331496019	0.694444444444445	0.0169363127328406
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	677827.17628	618815.147769	605255.057253	596381.472436	562497.615852	609355.509301	603695.988259	588524.826111	682591.333338	584260.495502	600130.230296	577398.701692	1.0092202577048	0.0132410704012	0.798589985553325	0.638888888888889	0.0109176105250946
Com_15023_pos	protizinic acid	C17 H17 N O3 S	315.09422	2.2	Full match	No results	No results	6838.23654851	11123.2381602	8120.15240922	5690.37826401	7557.2270511	7249.79375864	9389.56721171	7405.30096015	7782.29131505	11670.210951	11579.9498264	9443.5597138	0.813310817111303	-0.298121292882	0.106267580991814	0.805555555555556	0.252056404341039
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	5284.27114922	5315.64399211	6693.30207968	7749.68621746	7788.50176343	9310.0391817	7309.38218383	12097.4078586	4988.07936837	8585.04952519	9172.89334652	7609.23567326	0.846859124870757	-0.239806097885	0.33761839675929	0.611111111111111	0.180916181805876
Com_15035_pos	Erythritol	C4 H10 O4	122.05781	1.191	Full match	No results	No results	7058.03616309	7809.61846039	6060.59674429	6259.70654425	9049.85626877	9024.25839364	6848.67029052	8424.51913553	11118.5000338	9203.42465076	6331.93647217	6744.40213873	0.929951132410452	-0.104773188217	0.582683694493604	0.611111111111111	0.0768136242093935
Com_15039_pos	Simazine	C7 H12 Cl N5	201.07843	6.24	Full match	No results	No results	3759.16201826	4009.93638052	10160.8164397	3524.00268202	6570.65903664	9050.1824216	4928.40130652	5354.20443809	5256.49326479	11562.4716533	4057.14602795	5214.12661247	1.01929779505469	0.0275756066393	0.970274641897753	0.416666666666667	0.0147231573895009
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	714730.48391	711305.428141	692628.91641	699071.752097	736674.455266	826960.848042	782567.380045	833704.309014	836539.973602	873027.754248	812938.006846	878856.683041	0.873194774790726	-0.195624597639	0.0022793574032368	0.944444444444444	0.161492582493948
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	8700.06176049	7612.58337708	8568.34092874	9403.99764562	6819.22275568	8124.03821858	7304.84480491	7872.48454157	11213.590158	6711.39069029	8224.31500372	5899.11434527	1.04240283289951	0.0599129097828	0.586668237318989	0.666666666666667	0.0683705554091455
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	6153.53500661	5316.75869962	7969.9302755	4382.74309727	4656.89006253	4225.36933992	4620.42130354	4949.72054313	5689.93201476	3663.24093179	4326.27732581	4622.15440886	1.1734186247971	0.230717796124	0.24921709628442	0.666666666666667	0.169665389358445
Com_15075_pos	Dulcin	C9 H12 N2 O2	180.08933	2.099	Full match	No results	No results	7752.9453918	8255.73446632	7954.08364531	8728.04535887	11842.5119503	7594.54213069	4573.45794129	5093.67244104	6102.70156646	5277.40715396	7517.79460102	5263.0828179	1.54096261640512	0.623831862644	0.00129353531322263	1	0.512094450886465
Com_15086_pos	Coronene	C24 H12	300.09432	2.171	Full match	No results	No results	5593.61530363	9928.57133324	7176.04712922	6613.76118274	11801.4212464	6276.33247563	6993.39098505	5383.70624875	5700.93268634	6187.53753583	4594.32266315	5209.12886265	1.390992464333	0.476114604137	0.053994070457254	0.861111111111111	0.357569279473906
Com_15099_pos	5-Methylcytosine	C5 H7 N3 O	125.0589	1.183	Full match	No results	No results	6186.69253403	4206.1004431	7871.09858506	4594.96012079	7894.76907387	6350.65243859	9723.22077151	5842.03481604	4657.21367264	4331.98721741	7823.72097296	6824.75868351	0.94646668985576	-0.0793763625723	0.799863996640471	0.527777777777778	0.0520768412006153
Com_15108_pos	3-Methyladenine	C6 H7 N5	149.07085	6.358	Full match	No results	No results	9690.18491585	8430.39368058	9584.95865843	8753.43267733	7577.34874749	10104.1834815	5245.54767251	5825.01243001	7062.01942923	4697.55426056	6681.00813533	5979.09696077	1.5255040218639	0.609285983467	0.000308347635899712	1	0.504676336588251
Com_15112_pos	(2xi)-D-gluco-heptonic acid	C7 H14 O8	226.06795	8.18	Full match	No results	No results	10724.5666866	9281.06833074	7671.89436639	11609.1030792	10498.6139152	9555.23902242	6357.70773766	5299.66697224	4864.57410782	7255.03923977	7292.48709427	6270.26899884	1.58920439200697	0.66830468565	0.000417574998832767	1	0.55067008290682
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	11786.8363037	7229.86963752	10893.0554444	6175.18151913	10929.2288609	9648.35216875	1991.58357548	1891.32489864	2096.93439894	1830.13267264	1887.92077653	2039.80527951	4.82739516278045	2.27124492831	1.68812900577676e-05	1	1.83022662009148
Com_15119_pos	Pictilisib	C23 H27 N7 O3 S2	513.15973	7.378	Full match	No results	No results	8926.64482155	10106.9406144	9513.4529629	10833.3793511	7718.28920484	10161.8775859	11110.4646695	9485.04978182	10303.7068082	8284.96832582	10039.6658749	6551.03167712	1.02663738968527	0.0379267089411	0.715180000307123	0.527777777777778	0.0423358058576695
Com_1511_pos	2-Amino-4-cresol	C7 H9 N O	123.06824	7.733	Partial match	Full match	No results	774789.50148	169698.447876	785862.782698	768051.304407	762196.274383	749000.624356	805801.325475	865813.993171	817049.523054	816009.662593	777679.98429	849695.67806	0.812967994996923	-0.298729537628	0.261081489209162	0.972222222222222	0.377228930444803
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	4639.7317768	3843.61987451	9553.74596767	8924.49036962	8233.84734833	11307.3783004	3595.25129242	7838.33836524	6454.19627811	9244.70536242	7943.92252609	6660.31995188	1.11419388701404	0.156000305833	0.735222366760614	0.666666666666667	0.09184382881499
Com_15135_pos	lawsone	C10 H6 O3	174.0312	7.696	Full match	No results	No results	7681.09369239	8275.30698404	9876.23597807	9035.74948742	8970.89546439	8651.22418239	9953.91769352	9553.40968274	9595.27189484	8525.5834095	11362.0008395	9853.92619278	0.892026509447057	-0.164841509765	0.051274572573783	0.805555555555556	0.134595017626922
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	5418.0144406	6344.62617804	6938.30517289	6131.45978428	6458.05035359	6852.8285264	6437.18633309	5783.07789974	8564.0617743	5843.06085498	8090.05621093	7854.18147833	0.895979067225249	-0.15846306792	0.245510199821223	0.638888888888889	0.119003375270705
Com_15142_pos	Zalcitabine	C9 H13 N3 O3	211.09484	1.899	Full match	No results	No results	10974.4768584	9641.59460039	8804.79146354	7497.77768922	7111.68553633	9000.37254218	5202.64919979	7874.1772868	5861.81735944	6136.78492844	5562.00283582	5582.64116129	1.46412457601881	0.550038311517	0.00160246822141976	0.944444444444444	0.448982940174519
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	9771.05788395	8931.53320412	7912.69259093	9961.02329181	10839.3498148	9762.50726915	7261.27548584	11414.3736253	9781.82130732	9198.34985175	9966.25641952	9786.48358262	0.995986727127505	-0.00580157833188	0.998782356692929	0.583333333333333	0.00247652457630201
Com_15162_pos	2-Amino-6-hydroxyaminopurine	C5 H6 N6 O	166.06039	8.551	Full match	No results	No results	4930.70976727	6432.22652908	5207.29923666	7248.70017324	7000.54167754	5067.77149027	11537.2497776	5722.21815989	6659.91266279	5830.82683759	6949.06079334	7687.72486243	0.808508222180117	-0.306665649527	0.158663306465711	0.722222222222222	0.230617841551891
Com_1517_pos	Methyl-1-pentyl-1H-indole-3-carboxylate	C15 H19 N O2	490.28142	9.293	No results	Invalid mass	No results	614106.961723	843876.850626	892045.955353	636307.652504	757783.765306	748797.950432	677073.779388	684943.934444	664956.202296	592429.866561	543469.318032	605769.895145	1.19218486358949	0.253607961559	0.0429137757548775	0.833333333333333	0.20124384302626
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	6546.82894408	8999.03372999	7986.96299846	7253.3071662	9205.2547608	5773.17197813	6291.48243496	7819.62143512	8152.57503568	9351.44781199	7921.8818678	8104.39796456	0.960604711146051	-0.0579852108068	0.616857512820053	0.583333333333333	0.0560880783130665
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	6723.25826362	8238.43120678	5853.14344267	7031.55336424	5008.98896044	9572.08617315	6551.97143187	6270.71428826	5614.0016594	8273.74614336	3893.65664972	11063.2430177	1.01824278547221	0.0260815924898	0.789814649332414	0.555555555555556	0.0576002769621814
Com_15211_pos	7-Ethoxyresorufin	C14 H11 N O3	241.0732	10.525	Full match	No results	No results	8907.47281735	11386.7737284	9875.37354632	7360.42891367	3488.31477456	8376.64881193	4177.88876286	7803.59555708	5928.05865188	6213.6925408	5541.70553621	6720.95269805	1.35753193080397	0.440986132373	0.210051039896277	0.805555555555556	0.309776633193551
Com_15214_pos	TEMPO	C9 H19 N O	157.14627	3.224	Full match	No results	No results	9938.40292148	8252.55588308	9358.87735499	8081.21088693	8929.39107461	7764.50707387	6824.56412362	6512.22149484	8274.63246122	9079.43384496	8843.98468437	8495.8039378	1.08940760729528	0.123543846615	0.226288551790886	0.638888888888889	0.106759073716025
Com_15224_pos	L-Lombricine	C6 H15 N4 O6 P	270.07275	2.592	Full match	No results	No results	6092.45425353	5235.91651415	6395.72023752	7677.46300484	6555.06566751	9621.67867372	6070.36378673	7084.88957995	9383.47390009	9864.30584745	8916.20908022	8018.94122559	0.842720494942064	-0.246873882967	0.154203348020576	0.722222222222222	0.208493126996572
Com_1522_pos	ingliforib	C23 H24 Cl N3 O5	457.1419	1.056	Full match	No results	No results	496354.5079	583728.90985	666852.765542	537104.216703	617641.760165	458180.676455	720108.179349	622108.115508	898040.017811	786103.243691	717317.287903	676051.959129	0.760196606189315	-0.39555551042	0.00514664594384606	0.972222222222222	0.325581992560105
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	9241.92315085	9465.0228816	11288.9864186	9154.51639052	10429.4792119	10098.1100614	4157.36387443	4211.15937397	4834.07470119	4236.66662755	4102.51029368	4295.37554795	2.30977631618058	1.20775314464	6.37997952717842e-09	1	0.987814764923234
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	775363.452766	740153.707865	719064.536581	712272.121317	748902.649457	832503.665657	784879.692685	848211.387085	867310.900102	813586.071056	778319.682832	851553.638623	0.91593590365183	-0.126681451499	0.0151669167535715	0.916666666666667	0.10440658233517
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	606334.676546	576555.741005	544608.284208	545906.403092	553785.8937	583683.87365	282661.573327	282737.96246	161915.749491	269776.292264	247194.838117	288685.693121	2.2250077823761	1.15381038218	0.000207727122625302	1	0.965992582750736
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	4208.43665944	6609.51123693	7687.71482953	8575.79853632	7284.26014888	7356.20737552	7226.41229905	6973.8305927	11187.1505749	9465.35029671	6387.11175039	7239.54642603	0.86061145800532	-0.216566046726	0.280281262985259	0.472222222222222	0.181397200143454
Com_15267_pos	Benzylideneacetone	C10 H10 O	146.07288	13.864	Full match	No results	No results	4693.02117467	4815.6716654	4918.46901293	3993.51507779	4127.52519286	4045.73160727	4433.96362692	4636.71113661	3436.69006767	7139.33371238	3384.09222709	3857.26667041	0.989061176665346	-0.0158683357411	0.873965332543178	0.666666666666667	0.0275530546006569
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	577226.778109	774636.391316	764727.337488	869212.198775	745033.657469	594075.074241	618442.426067	663364.858072	740690.677256	793646.091995	678822.933776	699871.625796	1.03100782567274	0.0440552832554	0.767079925562813	0.583333333333333	0.0272332349065499
Com_15272_pos	4-Nitrobenzonitrile	C7 H4 N2 O2	148.02749	9.159	Full match	No results	No results	4136.6778183	3052.44197882	4544.69793185	3171.35985275	4316.51857098	3663.76546449	3187.29240901	4017.2176533	4278.62092204	4365.94777936	5160.05309035	5063.20005505	0.877768114373902	-0.188088230785	0.219412610795197	0.722222222222222	0.152721090847286
Com_15285_pos	SN-38	C22 H20 N2 O5	392.13667	8.413	Full match	No results	No results	3959.95475319	3606.81341437	4374.53775578	3838.4679093	3838.17572967	5857.79170033	11025.0698051	5877.39585321	9114.66212389	8361.55005566	5185.90311356	7710.38588765	0.538884381439392	-0.891952321384	0.00191285614693278	0.972222222222222	0.709203329372605
Com_15290_pos	1-stearoyl-sn-glycero-3-phosphoethanolamine	C23 H48 N O7 P	481.3154	15.173	Full match	No results	No results	5731.12744402	6686.77504909	5958.88969759	7654.01044976	6655.17154721	5713.11770042	6539.80801619	5192.6512399	7007.33165053	5362.63880883	6459.280313	4475.76858359	1.09594335577831	0.13217323402	0.27483687602701	0.694444444444444	0.115965077348693
Com_15305_pos	Ethyl methoxycinnamate	C12 H14 O3	206.09373	0.719	Full match	No results	No results	5939.36631733	5765.28188529	6306.34821926	5565.38859283	7339.19481882	7331.05311014	4445.30692828	7628.60558813	7208.92429795	5780.07704285	4704.55781528	6434.58387946	1.05647683150991	0.0792611293815	0.523220667454752	0.555555555555556	0.0818652272229197
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	8607.32733695	9389.39270338	8345.13388576	9430.88764332	7739.04284588	7373.32021168	7870.17544552	5040.59598896	7418.32047852	5127.36101451	5121.00387838	8022.25209215	1.31827690103523	0.398653436956	0.0253772081668228	0.861111111111111	0.348093909663616
Com_15322_pos	8-Anilinonaphthalene-1-sulfonic acid	C16 H13 N O3 S	299.06029	2.328	Full match	No results	No results	5421.33003343	10405.232379	9223.08121192	6630.21904901	7111.2406231	8456.88490619	7721.7650449	7070.35229376	8209.84658339	6459.70737427	8241.59506497	5260.26807958	1.09972302832014	0.13714021831	0.503212473944916	0.666666666666667	0.0996538897530618
Com_15330_pos	2-hydroxybutyric acid	C4 H8 O3	104.04717	6.441	Full match	No results	No results	4942.70907906	7122.88831221	5139.02437084	6313.30889103	6264.08214833	4930.59518134	4723.86520125	7297.24211795	6167.40764087	4564.42572548	3919.5005898	5722.05812964	1.07155870966979	0.0997108960519	0.49208365273241	0.666666666666667	0.096085522310925
Com_15337_pos	5-methylbenzimidazole	C8 H8 N2	132.06855	6.55	Full match	No results	No results	4158.83959125	5640.55315398	6999.78634056	6689.57472115	5031.18216463	5541.06995505	4846.68150203	5368.47302804	5631.15333993	6566.02924976	6307.06858083	6119.60904797	0.977668460846122	-0.0325827820456	0.731697460498925	0.5	0.0380309808601647
Com_1533_pos	Nifedipine	C17 H18 N2 O6	346.1151	7.784	Full match	Invalid mass	No results	481125.821368	507592.463861	905057.427638	556960.034726	492298.326494	521061.658706	444291.723751	397556.733309	576516.860669	556529.626402	637088.243304	529525.535922	1.1026853775823	0.141021214365	0.506139326549128	0.5	0.0988534999209863
Com_15350_pos	DL-Histidine	C6 H9 N3 O2	155.06944	2.406	Full match	No results	No results	7252.77991126	9838.81575675	6763.45431039	8034.56253877	7823.83531095	5989.63278627	7655.07760334	9949.7314145	8874.73642169	10177.7314029	9534.98780514	7330.96401657	0.853892445487142	-0.227873732459	0.0996846922054263	0.777777777777778	0.191705744414524
Com_15366_pos	7-mercaptoheptanoic acid	C7 H14 O2 S	162.07196	1.572	Full match	No results	No results	10114.7551433	6253.76148362	7327.6080094	8726.85407507	10167.3706141	6631.6771874	6635.33982504	6729.67394003	9141.18287718	7297.11165952	6340.35712702	5167.80426907	1.19148572715726	0.252761669545	0.167710675115701	0.694444444444444	0.202444027078877
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	696705.788099	642074.449201	703238.436213	632872.628754	572266.086463	661909.435177	567005.592999	668789.566695	610076.864689	558226.688673	586206.163015	587901.314282	1.09246550253197	0.127587723559	0.0563029816143013	0.805555555555556	0.104068125289641
Com_15375_pos	Diethyl (1-ethoxy-3-ethyl-2-oxoheptyl)malonate	C18 H32 O6	344.21859	10.982	Full match	No results	No results	5623.44638864	5027.70248405	6003.26346676	7464.98856316	7747.59420466	5667.66282292	3463.0388109	2648.48117021	2667.48210333	3410.699243	2645.18093741	2655.69635088	2.14599292309481	1.10164531848	9.45570247472369e-06	1	0.896762283741095
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	570042.207183	884283.337406	583309.441531	545073.507716	484489.05328	544099.722127	889651.150285	580696.774128	598554.068588	524436.800261	810606.286586	513276.745953	0.921902672311532	-0.117313645301	0.552594759330227	0.611111111111111	0.0922709879016263
Com_15382_pos	(2E)-4-Hydroxy-2-nonenal	C9 H16 O2	156.11532	14.502	Full match	No results	No results	4437.36915937	8212.02221293	5818.14917341	4843.98134274	4713.40229898	5206.69165027	4907.01893824	5619.35483321	5164.79762802	4044.57469355	5677.08518874	6050.58588326	1.05619855794449	0.0788810767741	0.719712654195347	0.527777777777778	0.0488958316202249
Com_15385_pos	1,2,3,4-Tetrahydro-6-isoquinolinol	C9 H11 N O	149.08385	15.219	Full match	No results	No results	7794.84200109	7132.58351065	10657.6972296	6094.8662648	6517.69554532	9663.58937036	7205.96988106	8518.04106893	9248.44905344	5695.64443878	6538.25908175	6679.99372373	1.09057294620504	0.125086272141	0.510379202518261	0.583333333333333	0.0960158987129645
Com_1538_pos	Deidaclin	C12 H17 N O6	271.10475	1.088	Full match	No results	No results	639039.406346	711375.46159	617745.638424	641615.574977	716931.914861	624204.542042	587620.304908	772267.751972	804633.566551	595838.48667	560165.781321	677824.505919	0.988135642355771	-0.0172189993101	0.954153776699506	0.555555555555556	0.00879548644998504
Com_153_pos	Muscimol	C4 H6 N2 O2	114.04271	0.993	Full match	No results	No results	649105.999552	588453.098775	507714.12201	517823.036291	623288.755911	480874.25083	24026086.055	22340225.859	25140903.6823	22721211.4994	23783840.2346	23607104.7472	0.0237768266725988	-5.3943000083	3.20609617569686e-10	1	4.42533468231896
Com_15402_pos	(+/-)-Tropinone	C8 H13 N O	139.0994	7.798	Full match	No results	No results	7368.7002384	7152.98550445	7240.41929556	7860.25462136	7954.66806092	6905.51723778	5685.93842883	9007.06961551	6728.33077641	8292.18692578	9498.00915348	6636.70683441	0.970212668484412	-0.0436270773415	0.867852197316828	0.5	0.0175578101835772
Com_15403_pos	METHYLCHOLANTHRENE	C21 H16	268.12515	9.357	Full match	No results	No results	8806.64173544	8730.40161657	8183.08719637	8716.61721251	8507.14564231	7645.17394357	8673.14959206	6770.43929729	4514.38438622	6364.60839496	4723.26981363	6846.59340469	1.33507002504491	0.416915413925	0.0258918922431141	0.916666666666667	0.369815414189057
Com_15407_pos	Isoniazid pyruvate	C9 H9 N3 O3	207.06382	1.868	Full match	No results	No results	5037.08145093	6314.45155615	7434.37666064	8548.58167908	6170.36807777	5143.04499057	7065.77514809	7366.34434686	6047.79635167	7570.17537102	5344.13671264	10253.8660706	0.885443117272447	-0.175528466696	0.360944412483136	0.638888888888889	0.140031049443339
Com_1540_pos	mexazolam	C18 H16 Cl2 N2 O2	362.06009	1.085	Full match	No results	No results	756617.803285	816279.715872	516859.267377	716368.18355	827313.28754	610899.941814	799543.90528	739321.43411	806258.879807	794503.319407	849518.876435	825299.499222	0.881583940296376	-0.181830152133	0.126443103973822	0.722222222222222	0.164091572917745
Com_1542_pos	methionol	C4 H10 O S	106.04489	0.523	Full match	No results	No results	13370.4989267	501545.385024	361165.802081	385030.62194	550297.165202	263912.031594	429677.805154	411227.9171	553667.509167	477206.012282	532823.598316	510511.055316	0.711917811055328	-0.490217399239	0.246562282708557	0.777777777777778	0.895186072606197
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	9192.81747637	9394.25780951	5324.75808429	5690.08727508	5779.06790878	6081.61168976	9191.94156353	6806.25818532	5200.04483859	9341.02297633	7880.50539262	7131.55221991	0.910239166112398	-0.135682430422	0.469045972089212	0.583333333333333	0.123879566215519
Com_15432_pos	Nicotinuric acid	C8 H8 N2 O3	180.0532	1.823	Full match	No results	No results	6084.6482778	8965.41167691	5936.47342028	8442.29838177	7979.22831121	8695.1982792	7361.82603612	6368.83960132	7991.88384081	6991.81165426	6537.54463881	6207.51862108	1.11200912754643	0.153168629979	0.289992203824045	0.638888888888889	0.114041129773984
Com_15444_pos	2,5-Dihydropyridine	C5 H7 N	81.05765	14.473	Full match	No results	No results	6314.94185775	6073.02303417	6963.48165389	6432.48877018	6951.699268	6316.75815338	9004.79019274	6391.04762615	7812.88322535	6868.77108594	7534.94614502	8677.10943502	0.843654662211095	-0.245275521394	0.0273880746453198	0.861111111111111	0.193942030625377
Com_1544_pos	2,4,6-Trimethylphenylacetylene	C11 H12	144.09352	11.581	Full match	No results	No results	807975.901095	846932.304791	810658.355388	814470.244307	782272.148837	783174.157425	794964.896541	759251.298042	780401.586713	793881.974692	697336.039132	770222.071842	1.05426938739696	0.0762435521784	0.0498491671611347	0.888888888888889	0.0631938777459095
Com_15454_pos	musk ambrette	C12 H16 N2 O5	268.10577	2.255	Full match	No results	No results	3713.13764185	5566.17936643	4180.13624855	5150.98540034	6217.65998376	5373.96796853	4284.50040492	5210.47503316	4879.43855916	4811.32141379	4923.37177572	6714.81924399	0.979825418326335	-0.029403376835	0.803772772443166	0.527777777777778	0.0301164713688805
Com_15457_pos	1,2,3-Benzotriazole	C6 H5 N3	119.04818	9.537	Full match	No results	No results	5173.85667309	4335.08877309	4445.97302807	3950.78543897	3511.28680991	4606.73334349	5205.49018002	5263.09012097	4112.36358593	4925.12444279	4380.4929298	5598.17585691	0.882616791320396	-0.180140900798	0.112641766918715	0.777777777777778	0.149420693451741
Com_15470_pos	Flurazepam	C21 H23 Cl F N3 O	387.15204	5.658	Full match	No results	No results	7505.821561	8804.87703968	6805.2729705	9601.6700096	10030.5624847	6830.93551389	6993.30759129	8994.38573103	10074.0836292	8246.67697007	8077.65999178	8924.68608941	0.966251541131376	-0.0495292848089	0.651130526960693	0.611111111111111	0.0475807535264859
Com_15485_pos	Chlorozotocin	C9 H16 Cl N3 O7	313.06881	15.238	Full match	No results	No results	5527.9854097	6114.21825443	7677.28739698	4342.00500038	5800.19782036	5304.59474737	5865.49791774	6089.28088401	7936.6113163	5693.27269419	7580.02354323	7252.89627758	0.860177337790389	-0.21729397231	0.136450238586371	0.75	0.185214530684919
Com_15494_pos	4-Nitroacetophenone	C8 H7 N O3	165.04209	15.981	Full match	No results	No results	6618.07773248	6262.7434538	7352.06406227	6538.07614297	5149.71815336	7988.44801011	8292.67867204	7607.3808955	8197.48418305	8839.27389289	7872.80830971	9850.07143048	0.787788510711763	-0.344119718377	0.00892679658275823	0.944444444444444	0.288446418912302
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	4232.09165937	5196.15930132	5216.88109096	5563.6710078	4449.52470979	6129.98476629	4972.11474031	5119.07236247	5414.20787599	5014.81385719	4430.65442711	5467.91218384	1.01214832231708	0.0174207210517	0.922009515621617	0.583333333333333	0.00930912461383934
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	2789.88603789	1923.48444438	2508.60575143	3028.29627684	3329.80156747	2742.70378088	3282.46221495	7818.17580098	4495.92396408	6349.62266725	4732.39381154	7526.0834578	0.477209156421111	-1.06730636997	0.00216208043971663	0.972222222222222	0.836995944063387
Com_15512_pos	1-Naphthaleneacetic acid	C12 H10 O2	186.06765	9.609	Full match	No results	No results	3835.99986395	5642.31826701	5080.54424054	5568.07767087	3376.86337068	4294.28648779	5593.01659163	6872.84339945	5547.83656265	4802.65362135	5122.82385735	6910.59149326	0.797655005177818	-0.326163195481	0.0531533399424454	0.777777777777778	0.277542549582456
Com_15513_pos	phosphanilic acid	C6 H8 N O3 P	173.02426	11.623	Full match	No results	No results	6334.32969887	9137.73376977	6720.84598928	5595.28012442	5529.85052845	5735.86571032	7639.4369949	5669.12620708	8036.41142102	6272.49101907	5631.5398811	8698.48794794	0.931018818752714	-0.103117765506	0.518852617802332	0.611111111111111	0.0862528241822461
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	6593.2786262	6213.74183211	5203.0186673	5625.73506696	4984.99633243	5070.49827602	6795.32047266	5372.30402473	6156.28862284	6363.90749333	5665.24399533	5994.46547774	0.926920446058395	-0.109482571573	0.208442281992529	0.722222222222222	0.093203905125963
Com_15520_pos	Indole-3-butyric acid	C12 H13 N O2	203.0941	9.233	Full match	No results	No results	5863.9247309	7703.96704101	8989.41963151	7571.72113698	7652.45632409	7180.47933274	5092.42845702	5121.66130415	4960.67500781	4878.06705109	4178.78707863	5273.22048026	1.52388452686486	0.607753586013	0.000209838810498509	1	0.491909849059717
Com_15522_pos	N-NITROSOSARCOSINE	C3 H6 N2 O3	118.03758	9.536	Full match	No results	No results	6146.5511623	5888.47139065	4836.22219479	4999.75823221	5077.08712028	5156.13095746	5142.09305888	5764.37357631	4579.48377476	6360.42176666	3425.28340812	5653.47936508	1.03812711277715	0.053983104337	0.61094325890621	0.472222222222222	0.0626738137113825
Com_15523_pos	DIHYDROFARNESOL	C15 H28 O	224.21341	14.857	Full match	No results	No results	5574.30391324	7350.52236716	6097.07300825	6715.04745651	7766.80267349	6332.29386161	4844.57356169	9787.72241797	9152.25672389	6700.32939813	5917.86332758	5312.98939246	0.954940466720934	-0.0665173000046	0.897427241706606	0.555555555555556	0.0245765621525458
Com_15535_pos	3,6-DIOXA-1,8-OCTANEDITHIOL	C6 H14 O2 S2	182.04274	4.759	Full match	No results	No results	5186.64473712	6614.4138977	5680.39222225	4223.21852696	5309.97513828	6341.88966426	5241.8567694	4534.45136977	4711.97642437	7317.48523196	5409.75340135	4570.70348517	1.04940213634852	0.0695676321014	0.609239774288992	0.611111111111111	0.0634988208140089
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	6960.92683971	8470.35317908	8095.14221047	5938.33274337	5795.93882059	8806.0862407	4823.28330661	3528.04186149	4431.10223299	3488.48192058	4238.943539	3664.37931579	1.82288230344832	0.866221415073	0.000109230395321566	1	0.702552186182339
Com_1553_pos	3-Hydroxynorvaline	C5 H11 N O3	133.07365	1.086	Full match	Invalid mass	No results	426188.103812	560628.763343	732917.243019	664626.114018	756419.549796	756390.596272	395831.932285	349452.204582	363079.50063	324605.11313	344085.766067	354996.85339	1.82789703144275	0.870184803213	0.0010214993231776	1	0.691388502799778
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	803206.046404	632140.669073	704056.495225	705539.292813	757707.96452	649881.215245	787218.534317	751875.000923	671125.886557	729391.044543	746715.218235	841443.589103	0.939211215554184	-0.0904784584498	0.215343402874423	0.694444444444444	0.0753624023751159
Com_15553_pos	all-trans-hexaprenyl diphosphate	C30 H52 O7 P2	586.31759	9.556	Full match	No results	No results	9780.34468183	8503.52492828	9077.20160021	8576.81143779	7827.77442215	8553.16765425	4424.49138962	4385.83221857	4887.11992479	4523.41630328	4629.35092699	4838.84137563	1.88951302710163	0.918014465182	6.81050130768955e-08	1	0.750269481589796
Com_15568_pos	N-(4-Chlorobenzyl)-N-ethyl-2-pyridinamine	C14 H15 Cl N2	246.09221	1.212	Full match	No results	No results	8796.36968289	4527.19177953	4442.84892666	4584.24859413	6020.37406058	7442.59108998	4599.16577571	9613.37429739	4900.2640813	7673.74834574	7667.11365204	6057.06481516	0.884052775118848	-0.177795598427	0.469385433734518	0.722222222222222	0.148556196656725
Com_15574_pos	Isoprenaline	C11 H17 N O3	211.12011	7.821	Full match	No results	No results	6296.56160922	8468.43575431	6860.25765773	6510.37970258	6641.74005602	4264.66011212	8061.8858107	5433.1053399	7818.7652615	6849.67818678	7189.91305189	6418.2654415	0.934654709305561	-0.0974946081514	0.487339050571094	0.611111111111111	0.0933370517417634
Com_15582_pos	Plumbagin	C11 H8 O3	188.04691	5.188	Full match	No results	No results	4480.6013711	6028.37940822	5925.21044904	4909.58119071	5757.37022314	6584.01763874	6349.89633393	5871.43767471	5278.55990204	5587.07778078	5982.44082105	6586.56607548	0.944726848481342	-0.0820308357185	0.380026101830382	0.611111111111111	0.0738767276427254
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	445575.366262	523984.729678	597964.564417	390740.934338	372117.232179	357101.093429	540276.458518	528661.462538	468969.581957	455826.084749	515025.962293	433651.782612	0.913361055426287	-0.130742818573	0.287727240655569	0.694444444444444	0.124763748103619
Com_1560_pos	Fasoracetam	C10 H16 N2 O2	196.1208	7.201	Full match	Invalid mass	No results	811214.787867	813217.794992	872709.420719	841023.803927	799958.653014	774026.050395	38457.9714542	42003.0769022	49252.1274631	36962.2909665	34941.4104117	40609.8290774	20.2791450474301	4.34192492564	1.0539486945841e-09	1	3.56318869038992
Com_15614_pos	fludroxycortide	C24 H33 F O6	436.22695	10.571	Full match	No results	No results	1687.48714576	815.586056655	9675.01569915	938.913781771	1045.01992462	1623.11629732	637.439428858	1008.5846435	1278.8261938	1005.91206675	706.243845837	1326.28198411	2.64705284638109	1.40438699742	0.208193621106702	0.722222222222222	0.652268310859179
Com_15623_pos	L-Azaserine	C5 H7 N3 O4	173.04334	8.781	Full match	No results	No results	7062.94194192	6108.2633805	6508.55900478	7793.46214431	5166.62032009	9203.71054753	8314.83569454	7256.00364116	6657.81277461	5502.06820798	8623.37165498	5938.46919937	0.989383385137704	-0.0153984225797	0.901137323738509	0.527777777777778	0.0200534118447118
Com_1562_pos	Methyl vinyl ketone	C4 H6 O	70.04173	1.095	Full match	No results	No results	795952.482914	179766.380237	851441.470952	605216.838523	701828.13013	452201.052552	790420.245298	798120.81289	822049.106303	855647.200231	802314.16413	819993.900499	0.733634658230869	-0.446866298816	0.135760367685317	0.833333333333333	0.497118199732084
Com_15633_pos	hydroprene	C17 H30 O2	266.22366	14.226	Full match	No results	No results	4509.54900066	4736.53943399	4651.54560357	4560.62823939	5024.73742336	4031.06769974	5147.61263583	4631.54328073	4094.08426418	3298.38555151	4269.38437085	4591.67440559	1.05690473034103	0.0798453376865	0.392916556146978	0.611111111111111	0.0743195176878225
Com_15644_pos	5-(Benzyloxy)-1H-indole-2-carboxamide	C16 H14 N2 O2	266.10442	8.721	Full match	No results	No results	5347.76403002	6008.67884999	4627.02277368	5687.08515495	5886.32361579	9098.65726225	3624.90167162	2594.70711323	2863.567262	2876.49296223	3480.9780805	2792.14393232	2.01041802336526	1.00749551013	0.000210084693897972	1	0.806888173657571
Com_15645_pos	epicatechin	C15 H14 O6	290.0779	5.794	Full match	No results	No results	8805.19925871	7898.08096179	6581.28480142	7233.44569802	8374.72297998	5375.67425406	7998.74239497	6020.01738834	7253.49775469	5991.41435668	8134.06685706	8225.82014886	1.01478212850193	0.0211700171942	0.915492854954904	0.472222222222222	0.0136977070444592
Com_15647_pos	1-[(Benzyloxy)carbonyl]-4-piperidinecarboxylic acid	C14 H17 N O4	263.11459	7.056	Full match	No results	No results	7195.31623999	8293.23589469	6596.52071196	7116.09446905	5459.63734668	8540.20170423	8461.06856447	7809.98894714	5919.28537722	5423.33611573	7092.97903426	7171.20312197	1.03159533866187	0.0448771593326	0.7457710861742	0.583333333333333	0.03877725202319
Com_15648_pos	Kynurenic acid	C10 H7 N O3	189.04231	2.679	Full match	No results	No results	7176.20626994	6975.00376507	6737.34597048	5605.0948492	5541.01938921	5162.98393247	7666.36178934	4611.96885154	5372.6421972	8469.23453575	7951.91499521	5348.25745239	0.943614809011768	-0.0837300345972	0.750937978442726	0.555555555555556	0.0503952562690815
Com_1564_pos	Bis(2-phenylethyl)silane	C16 H20 Si	240.13302	11.133	Full match	Invalid mass	No results	599331.541219	644121.754611	707340.0929	665538.239628	673582.830113	557184.114985	695387.511352	642701.42888	699363.816619	739497.982918	766243.225735	695990.818085	0.907509054181627	-0.140016057996	0.0484275894716073	0.805555555555556	0.116585269487537
Com_1565_pos	Eterobarb	C16 H20 N2 O5	320.13605	5.982	Full match	Invalid mass	No results	629654.83453	624626.798451	614071.154785	584256.839872	629451.655252	694768.519331	845637.088172	767646.976905	671248.81552	744372.481482	695817.832175	632003.515351	0.866896193854543	-0.206068846051	0.0209765736341325	0.944444444444444	0.165037701134131
Com_15671_pos	osalmid	C13 H11 N O3	229.07312	6.161	Full match	No results	No results	8280.89446115	9296.86803564	8181.55626142	6363.73135873	8994.45065696	7551.78750561	6186.76838279	8670.71305793	7606.54087053	7494.35711486	8371.76800738	7179.54793841	1.06942680854684	0.0968377479917	0.39908595064464	0.666666666666667	0.0773969659531624
Com_15699_pos	5-hydroxymethyluracil	C5 H6 N2 O3	142.03789	5.382	Full match	No results	No results	4143.1499673	4526.20825201	4798.48872064	4786.44078926	4979.90462448	6167.62070255	5716.75212886	5744.68840515	5525.89337205	3911.80978788	5963.29298093	5010.77266353	0.922461643070799	-0.11643917125	0.370983469292507	0.694444444444445	0.094211773367129
Com_15740_pos	Myxochlin A	C20 H26 N2 O7	406.17282	6.347	Full match	No results	No results	8886.69558625	5585.4635006	8129.59818503	6268.59879896	7730.85928709	4525.71080043	5039.14308394	6836.97337538	6309.58824657	6487.01307791	6450.56260682	7474.75335643	1.06551868491237	0.0915558924111	0.719153473966255	0.555555555555556	0.0519583762653398
Com_15743_pos	Na,Na-Dimethylhistidine	C8 H13 N3 O2	183.10057	1.712	Full match	No results	No results	8321.49156878	7126.13724788	6607.51843778	6288.18641761	8934.23667165	8264.38685806	7318.46726986	8728.39580131	5126.63638018	7905.97012024	7018.32618737	7993.34644019	1.03290490856547	0.046707442726	0.702967023905543	0.555555555555556	0.0447432561674564
Com_1574_pos	Delavirdine	C22 H28 N6 O3 S	456.19418	0.981	Full match	No results	No results	470783.375188	561053.565193	643352.449612	562576.062175	434475.254135	550216.50458	553849.725796	876823.414333	813040.09283	798953.394493	527409.80325	755345.941268	0.745004055965832	-0.424679814942	0.0249277566609689	0.805555555555556	0.335868728509914
Com_15751_pos	phthalazinol	C8 H6 N2 O	146.04774	9.902	Full match	No results	No results	5258.98954053	6265.8191604	4939.3778731	4887.81425464	5585.02339567	5411.54611799	7411.13312398	6335.58449586	4255.58651561	7281.33373706	5078.85394591	5883.66928779	0.892468867186814	-0.164126251727	0.335592056362128	0.694444444444444	0.11704207399784
Com_15766_pos	Dimetofrine	C11 H17 N O4	227.11494	8.21	Full match	No results	No results	6699.41056364	6378.92547349	6117.50872144	8245.88053257	6289.45349817	5978.71206241	7978.49859737	7569.6179752	5225.56919824	7211.69545894	6230.45685428	6229.49905113	0.981816289947534	-0.0264749913006	0.861700365414503	0.527777777777778	0.0169293570714197
Com_15773_pos	2-Aminosuccinonitrile	C4 H5 N3	95.04816	9.817	Full match	No results	No results	6215.38309011	5824.13879586	7320.48577572	8220.13988992	6258.27985067	4718.46962141	6769.86910539	6414.79813832	9001.954169	6262.18427115	7220.45206007	5994.52249223	0.92542963708863	-0.111804792617	0.419144312054318	0.666666666666667	0.0986276523162505
Com_15778_pos	pentenylbenzene	C11 H14	146.10924	3.468	Full match	No results	No results	5797.88129813	5908.00961357	4887.00065898	6058.01297536	4606.35745511	5058.58733504	5369.20000327	4059.74377542	4402.53112948	4669.32865248	4210.5819435	4160.95827211	1.20256906525359	0.266119752405	0.015598462199409	0.888888888888889	0.217104240629409
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	515730.619769	798955.708364	600054.198545	615707.547133	445676.694956	575318.559534	18433.8886932	20071.9699061	18259.8677372	21145.6190347	18493.5464703	19913.6605875	30.5320454402042	4.93225233846	1.71355720702116e-08	1	4.02303816944657
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	5894.39243047	5087.21213596	5565.25572689	5999.78872358	4702.9311459	6339.24619165	4511.95418074	6503.34622333	6874.29577888	3832.24552219	4337.56567124	4652.84340506	1.09366215434619	0.129167140759	0.342515716779942	0.666666666666667	0.129346398289101
Com_15788_pos	Cedriret	C16 H16 O6	304.09394	7.895	Full match	No results	No results	6457.51111664	6859.80405064	6053.75640787	4540.12678511	4256.02900965	7137.8841062	6790.50753583	5665.65379711	5435.58660501	6203.22558431	7004.40052145	5950.2583238	0.952913948670383	-0.0695821550771	0.540478127284562	0.5	0.0748863281187224
Com_15791_pos	Phenylisocyanate	C7 H5 N O	119.03686	15.094	Full match	No results	No results	6457.09811495	6250.02189294	6197.85233483	6338.22779333	7436.71948278	6199.73191277	5572.7625145	6170.47147873	7738.45649308	7246.69732848	5608.5368658	6639.76968081	0.997510234477552	-0.00359645139272	0.963211415563346	0.444444444444444	0.00613630214686382
Com_1579_pos	Cyclopentanone	C5 H8 O	84.05736	1.172	Full match	No results	No results	709475.5292	728988.810544	896511.783661	675917.404855	625872.550657	721685.480858	358369.85714	376115.812428	385684.897627	479245.665201	357985.692804	366397.468677	1.87557134719078	0.907330144514	2.87548065694144e-06	1	0.742305775971928
Com_157_pos	7-Hydroxycoumarine	C9 H6 O3	162.03138	12.231	Partial match	Full match	No results	16950801.0883	17769086.3884	18113052.0428	19193630.0256	18558838.2329	18273038.9655	20001139.7658	20353081.8985	20606453.7951	19521318.2312	20722380.397	21574651.4964	0.886620872137675	-0.173610769182	0.000315011778445454	1	0.142527594065721
Com_1580_pos	5-O-methyl embelin	C18 H28 O4	308.19752	12.062	Full match	No results	No results	371462.959641	352764.004392	289604.866136	379970.46801	350001.991141	332013.832724	765421.205981	808014.495306	893086.427026	779128.903142	685431.360586	798965.755534	0.438857715033668	-1.18817482503	3.00533359887977e-08	1	0.974260233321333
Com_15812_pos	Halcinonide	C24 H32 Cl F O5	454.19392	5.655	Full match	No results	No results	6637.38322013	5354.13632641	5915.63092266	6897.31048014	8687.93229438	5831.26374982	6815.90771387	5028.93701984	4779.89457353	5492.97690206	5413.80053304	5460.63983073	1.19190926202254	0.253274410118	0.0794501672041837	0.805555555555556	0.200126619712153
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	7295.95747397	6673.56967392	6606.77898013	5514.90337355	5514.97779715	7589.731161	5109.08540428	6847.05974011	6361.46242073	5463.56475584	5090.07349831	7559.19295804	1.0759112372847	0.105559060412	0.398726649906914	0.694444444444444	0.0911177517941724
Com_15823_pos	4-Imidazolemethanol	C4 H6 N2 O	98.04791	12.196	Full match	No results	No results	5660.2577928	5067.33946699	5134.85965147	4426.57245402	5862.0244973	6390.29358702	4900.8664937	6551.06004175	7256.73882364	5676.90809279	6295.09707685	7935.64674674	0.842683863856459	-0.246936594903	0.0906516240503298	0.777777777777778	0.196040095460777
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	5112.50923471	4798.88919205	5259.7131175	5330.57446073	4555.36755922	7565.59419627	6234.21835636	5570.78332243	6421.01715434	5987.92180045	6178.89622137	8068.41941988	0.848195064856191	-0.237532006115	0.0861728390741	0.861111111111111	0.203360601156267
Com_15839_pos	Estradiol cypionate	C26 H36 O3	396.26483	15.1	Full match	No results	No results	7833.7479974	5476.5438515	6969.33573699	6433.49465377	5028.89911444	4502.64421197	4135.46361253	3240.1537034	3240.5573056	2633.81918447	3364.23950834	2906.21745325	1.85675351443458	0.892782309024	0.000254301802710732	1	0.721362978718506
Com_15842_pos	1-(tert-Butoxycarbonyl)piperidine-2-carboxylic acid	C11 H19 N O4	229.13076	9.653	Full match	No results	No results	4372.80133182	3914.53760356	2799.55895221	2899.57417385	2699.02989199	7857.82435436	3278.3310894	3052.10341275	3065.08626687	8263.33670902	1817.16064168	3701.05955078	1.05894827021394	0.0826321151767	0.734010494815624	0.5	0.113903152217164
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	8521.83859334	7149.84329293	6028.34963221	5666.79125359	8589.3811082	6303.52600286	7373.29794174	8088.60342778	7902.81056944	7586.49946979	6367.8942402	7579.84580744	0.941218636791029	-0.0873982076658	0.406116218743181	0.638888888888889	0.084122540500704
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	5114.71424859	5685.53529006	6990.23014627	4566.74522282	3670.53320659	3866.62375253	2128.63762866	2218.23771878	2194.26630327	2177.69864397	2188.56961995	2210.39211142	2.27891698681641	1.18834837309	0.000462252961761722	1	0.944057665151484
Com_15847_pos	5-Formyl-2-furoic acid	C6 H4 O4	140.01062	15.065	Full match	No results	No results	6486.57172682	5382.96238189	8776.88373381	7843.45563885	6656.70261755	4378.54763474	6588.50803326	6340.90377558	5903.91598246	6595.16931538	6506.89711086	7263.30140608	1.00832752480272	0.0119643309595	0.889274167905147	0.527777777777778	0.0185646283686243
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	728546.262494	781453.430538	769012.170691	660347.374457	583507.261758	616969.45358	677891.865469	824147.14515	615385.207204	646563.906736	636786.5904	702149.997834	1.00899632416113	0.0129209186225	0.908470311202935	0.527777777777778	0.0113629787572405
Com_15871_pos	4-cyanopyridine	C6 H4 N2	104.03725	0.025	Full match	No results	No results	5965.26894304	4942.48188223	7638.31131691	7204.15152785	5790.99586348	4018.01631143	4808.62811776	4530.73924696	8687.47852665	4992.29623436	5056.87421299	3985.26282797	1.1091019063857	0.149391929145	0.455068168443528	0.666666666666667	0.135040987311233
Com_15874_pos	Aceclidine	C9 H15 N O2	169.11003	11.577	Full match	No results	No results	5800.21062748	5727.2465598	6714.85404018	5594.85229437	5755.94185333	7590.20445623	6653.37268149	6055.83383384	8683.98448652	6340.51298934	6754.35268508	6953.47941618	0.897247383601792	-0.156422283779	0.161044598688589	0.777777777777778	0.127615092403856
Com_1587_pos	Toluene	C7 H8	92.06242	11.889	Full match	Invalid mass	No results	556336.125034	647029.925678	656192.846044	633813.968847	666763.035652	581905.268025	570849.603229	569059.246853	529172.056475	626393.224506	608521.357514	196252.282533	1.20701358264027	0.271441910971	0.228619264389161	0.833333333333333	0.297034006654558
Com_15882_pos	tolnaftate	C19 H17 N O S	307.10443	6.088	Full match	No results	No results	3673.99149153	6070.01579302	5860.52023839	3924.9349044	5365.93891891	3683.12420835	5401.32039551	8435.29018605	4508.62011136	4427.06358232	3615.05598394	6177.6175884	0.877584946140942	-0.188389316542	0.474914398918049	0.611111111111111	0.138316960968175
Com_15883_pos	1,4-Dihydroxy-2-naphthoic acid	C11 H8 O4	204.04174	7.281	Full match	No results	No results	4676.12026207	4672.31107952	4968.41599005	4609.99132128	4845.74552123	6357.18948411	5267.75917216	8434.35263648	4876.96191649	6064.07459823	7005.02863686	5824.47077741	0.804047097744943	-0.314648083915	0.0595125089521787	0.861111111111111	0.245653204084915
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	265866.444692	246019.56585	258185.711028	195435.4061	280618.452822	205449.836918	242005.447992	215678.30982	272096.969566	291962.603133	334830.452944	358888.961632	0.846171344476725	-0.240978265115	0.137481190294413	0.75	0.190067820038728
Com_15910_pos	Myristicin	C11 H12 O3	192.07848	5.353	Full match	No results	No results	4778.35218156	5873.55159975	5169.83417676	4824.85457191	4403.49725443	4241.55000445	5885.91468164	5283.39450219	3964.28485167	4563.80004393	4957.38148935	5179.12427665	0.981824030402346	-0.0264636174093	0.825058446497477	0.611111111111111	0.0198447891796315
Com_15911_pos	2-oxo-7-methylthioheptanoic acid	C8 H14 O3 S	190.06663	6.074	Full match	No results	No results	5369.60669274	6139.53568711	5283.34212474	6094.40919671	4383.64079397	5064.44854602	7046.4510692	6318.8553469	5699.10290619	6490.63845716	4904.4648306	6059.89992994	0.885419035858863	-0.175567704235	0.122524231308328	0.75	0.14398233597231
Com_15912_pos	(9S,13S)-12-Oxophytodienoic acid	C18 H28 O3	292.20273	9.373	Full match	No results	No results	4758.02029991	6451.67341601	4941.40604863	5716.7808798	7730.63017618	4720.96631226	6362.35385384	4847.24405559	5337.32052743	7666.73852222	4942.22676692	4876.10396165	1.00844762426981	0.0121361566644	0.953407188598801	0.472222222222222	0.0175751907449769
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	5906.97811792	6438.76884072	6697.38924949	5055.18846707	5683.47054623	6906.66668289	5074.93555624	5298.15238214	6765.1644232	5981.76413479	4740.55101596	7017.34120436	1.05191117398514	0.0730128849899	0.50769134066933	0.555555555555556	0.0658063199252542
Com_15945_pos	Deanol	C4 H11 N O	89.08382	6.815	Full match	No results	No results	4894.85600371	5928.65935838	5145.63800327	6616.07363698	7122.81028069	6777.67802115	6957.7097831	5873.39071045	6537.66025339	5497.22102802	5526.10292296	7535.13030345	0.961992999034125	-0.0559017001597	0.62556102896068	0.444444444444444	0.0490040260746201
Com_15952_pos	Nisoldipine	C20 H24 N2 O6	388.1621	6.367	Full match	No results	No results	6228.71281576	7669.84785191	6473.87187895	4099.85046546	5846.12421074	6123.16644868	5026.06387069	5809.3309563	6830.0249887	5897.50790008	4363.30538209	7040.09923742	1.04219033675235	0.0596187831942	0.742162869650024	0.583333333333333	0.0450280785256051
Com_15953_pos	2-Deoxypentose	C5 H10 O4	134.05765	10.453	Full match	No results	No results	5426.85829435	5652.33887337	7487.78199889	6544.72890015	6123.59619574	5147.92384228	7345.68835636	5194.14419969	8405.121717	6957.30401133	6382.66440353	5377.15258348	0.9173304184369	-0.124486614962	0.417428368444794	0.611111111111111	0.0945273508524675
Com_15965_pos	Bortezomib	C19 H25 B N4 O4	384.19828	6.947	Full match	No results	No results	4831.56864244	6107.89214717	6458.96672895	8150.19438945	4419.11518774	5522.12293239	3537.4211801	3728.94708548	3549.79449128	3224.84169528	3604.34541902	3644.5085644	1.66698431253362	0.737240527638	0.00223625637233093	1	0.581195515188069
Com_1596_pos	Kaempferol	C15 H10 O6	286.04668	9.765	Full match	Full match	Full match	764075.399429	751859.30512	726018.369605	776585.770709	755310.024211	804087.308705	740384.101785	799360.338987	842329.042769	787014.447667	722470.521625	777190.445988	0.980548810182331	-0.0283386475854	0.494709206984445	0.611111111111111	0.0223105704758163
Com_15979_pos	etilefrine	C10 H15 N O2	181.10994	8.906	Full match	No results	No results	4354.41223536	5185.51774284	3737.98321418	6840.6225758	4311.53989107	5417.5129619	5157.95831879	5227.95185801	4514.94521339	5784.74164421	6096.59536522	5140.60952261	0.934992758275554	-0.096972903834	0.424735961903577	0.638888888888889	0.097140253230743
Com_15984_pos	9-Ethyl-9H-purin-6-amine	C7 H9 N5	163.08606	2.785	Full match	No results	No results	6210.80989972	5286.87009777	5041.95657885	5448.17609395	4543.27655069	5866.17303511	3035.81560609	4095.78751935	3953.38392878	7830.44711766	4798.29646899	4769.09511335	1.13743146609286	0.18577962091	0.263331045807503	0.777777777777778	0.199151884836238
Com_15990_pos	Tivantinib	C23 H19 N3 O2	369.14802	6.135	Full match	No results	No results	6303.88514578	6009.64573252	8299.50422499	5217.72085255	5569.3490335	5458.16726557	1352.47880684	1457.74124614	1461.01068858	1460.76642304	1354.81659592	1401.34894205	4.34231453218377	2.11846423023	1.99036001855397e-06	1	1.72106595090746
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	5467.46342308	3290.1951415	7814.40219889	7670.66690141	5313.40772277	4832.86427598	8003.94999589	4653.07078408	8136.71507885	4269.70725922	7981.88967865	6864.5903332	0.861665394636524	-0.214800349952	0.397644954889239	0.666666666666667	0.185807855623706
Com_15997_pos	nitecapone	C12 H11 N O6	265.05761	2.711	Full match	No results	No results	3066.50217074	4403.2875298	3543.10399292	3696.34972506	3153.48464539	2644.31429078	4696.86603848	3918.77687097	6078.60032661	3254.07955004	3473.17819899	4299.97779416	0.797273070132866	-0.326854155549	0.0944124116833021	0.777777777777778	0.257223010435955
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	5493.77340255	4999.66794287	6485.75828896	8039.89792813	4891.01925344	4312.67655547	7599.36340148	6067.20416031	4937.36255879	5805.26203	5772.3526587	6796.58635738	0.925487370283216	-0.111714792478	0.434656089581896	0.666666666666667	0.106478143565928
Com_159_pos	¦Á-Eleostearic acid	C18 H30 O2	278.22347	13.743	Not the top hit	Full match	Full match	16258377.7532	16459815.3174	15187901.0982	16278189.9252	14354046.0637	14862755.888	17653738.4084	19232628.579	21922663.4754	22252495.9598	19203913.4599	22463549.9723	0.761035238342647	-0.393964838261	0.00044091063338385	1	0.319479635071022
Com_16004_pos	DL-Carbidopa	C10 H14 N2 O4	226.09482	2.966	Full match	No results	No results	5690.43776077	4961.88860323	4085.16565231	6239.69990946	3895.593282	5102.21728198	5022.47579488	4784.52224424	5389.21537317	4918.64923397	4143.92217715	7336.69724964	0.948711667713967	-0.075958404653	0.650535071294768	0.472222222222222	0.0598187220069502
Com_16011_pos	(S,S)-secoisolariciresinol diglucoside	C32 H46 O16	686.27579	8.343	Full match	No results	No results	4424.50989506	5083.88770123	6060.50244572	4514.24966054	5369.09341602	5477.35924683	4003.31081751	8035.1378715	5571.97141333	6060.36065	6976.13595482	6422.65873654	0.834366242267188	-0.261247306036	0.170567697501414	0.777777777777778	0.195118255119405
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	6368.84762849	5595.46273374	7086.98286972	4767.52361441	6590.89396727	3807.45201928	5742.35946293	5623.63039035	4601.5900313	6323.54053134	6245.25506407	7948.0663351	0.937856278748323	-0.0925612401889	0.561353717555592	0.527777777777778	0.0858849042384581
Com_16029_pos	(+)-Sesamin	C20 H18 O6	354.10895	9.828	Full match	No results	No results	6326.26730695	4708.29350966	5182.86225632	4676.78590052	5310.21634404	6314.09955936	5283.40004439	4449.85245112	6441.27556428	5169.94806805	5900.26115698	4059.98573868	1.03877376114904	0.05488147791	0.643777297728541	0.583333333333333	0.0503934075313475
Com_1602_pos	oxandrolone	C19 H30 O3	306.21826	11.583	Full match	No results	No results	803729.791054	815850.920071	798184.958207	791749.912665	822222.024468	808171.834789	816495.361829	756540.173659	762353.396924	764476.307217	688404.635556	748017.650076	1.06693180586597	0.0934679676496	0.0309033822660182	0.861111111111111	0.0779390963564417
Com_16041_pos	Tyramine	C8 H11 N O	137.08384	14.173	Full match	No results	No results	4002.09202719	3834.31845327	4620.17634526	4588.92048037	4183.5441198	3424.82070594	3840.22123711	3703.09734728	4250.08281261	5028.45890494	3954.0282429	3734.51171599	1.00585350991715	0.00842020981056	0.925800649241536	0.555555555555556	0.00943907782676726
Com_1604_pos	Histamine	C5 H9 N3	111.0794	0.883	Full match	No results	No results	724605.148543	810346.607888	724644.105122	708695.143727	738683.402705	747634.444011	665171.637613	675600.61138	693098.29798	687318.261701	645737.361635	538748.79998	1.14054776341678	0.189726864538	0.015948117575881	1	0.158505097317043
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	7335.27050592	6866.70007039	5849.66632061	7796.18071606	6921.07164971	4377.31179218	6826.85116715	6996.44556051	4168.13699423	6053.44141672	5704.67264586	6816.40343113	1.07056427505622	0.098371415547	0.586692770815258	0.694444444444444	0.0779604793012558
Com_16055_pos	Precocene II	C13 H16 O3	220.10915	8.718	Full match	No results	No results	6193.41113383	5126.24327873	4132.35306821	5616.93693224	7844.04043022	4515.27842863	4260.57077633	4961.82419507	5430.38315858	5191.66890483	6680.08461505	5479.03217116	1.044516900018	0.062835835033	0.795042968419253	0.527777777777778	0.0366582524149727
Com_16056_pos	Punicatannin A	C43 H34 O28	998.12334	9.987	Full match	No results	No results	1464.50824816	2879.82955538	1095.54141331	2862.24747875	1281.62090588	3176.76349331	2274.79514695	6977.66500308	5135.97666704	3082.07069781	1446.04538238	2379.79344706	0.59918780848497	-0.738919824924	0.161138941010967	0.694444444444444	0.547410425202595
Com_16059_pos	Diethyl ether	C4 H10 O	74.07299	0.028	Full match	No results	No results	4518.50065859	5358.23065093	5076.93036754	5978.55981103	5297.04268255	4154.32224737	3547.99007038	4548.24075396	3980.2732674	4049.32764256	4385.9544521	4018.95931146	1.2385920526003	0.308701094176	0.0097809071119196	0.916666666666667	0.248314229590592
Com_16068_pos	nitrofuran	C4 H3 N O3	113.01105	0.587	Full match	No results	No results	4497.89515194	4274.15464874	4753.21873393	3393.51837284	3401.69730783	3777.01018027	3491.42333971	2927.82142141	3224.48273677	3986.73249025	6870.26098586	4419.22276169	0.966996340406576	-0.048417665048	0.99870758878288	0.583333333333333	0.010833746107833
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	7837.3849484	2301.7334287	7252.45320191	7317.227191	5976.06879244	4960.95816719	5493.60650898	6634.24064159	5838.76825952	6336.8918715	5047.49144695	6173.1578054	1.00342497071208	0.00493274582022	0.746567858315062	0.583333333333333	0.0774501083714703
Com_16081_pos	4-methylthioanisole	C8 H10 S	138.05079	0.755	Full match	No results	No results	7836.58487716	2945.22609196	6134.18000582	4521.63469324	5072.90879999	3027.67255832	4283.75060404	6048.39253477	4129.4658451	4513.01510347	4079.5112808	4022.88049778	1.09089595296297	0.125513507434	0.839116570161162	0.611111111111111	0.0429193267328077
Com_16087_pos	2-(Carboxyacetamido)benzoic acid	C10 H9 N O5	223.04747	4.154	Full match	No results	No results	4534.70184052	4999.27298136	3464.48124816	4899.80698434	4512.29667878	3961.64739379	4129.88728111	5719.24514647	5115.41225694	4964.7524146	4679.5126889	3261.90510938	0.946233608432133	-0.0797316913224	0.640326495151204	0.638888888888889	0.0563526594585842
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	4834.1617012	4879.92029824	4662.80501583	5146.43106843	5619.75096836	5875.885565	4715.12713203	4389.94017567	5785.94075632	7435.88108682	4631.94610472	2663.15074296	1.04715985682425	0.0664816973245	0.562336642198483	0.666666666666667	0.105366863872248
Com_16098_pos	Succinate	C4 H4 O4	116.01077	5.365	Not the top hit	No results	No results	3915.42704417	4258.84497057	5620.87873818	5045.0703304	4117.63710923	4421.01231678	5686.28763194	3918.89134112	5511.37317795	5214.3249338	7587.48174898	5531.68447556	0.81850030076574	-0.288945148056	0.0988284087681258	0.777777777777778	0.224265500559106
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	652676.708713	669818.391235	604017.267297	661701.292788	685585.976815	577018.879206	527661.655431	435325.53136	581917.589453	729120.156703	481785.180958	619224.781633	1.14097146703432	0.190262713728	0.11945720914985	0.75	0.171459798889919
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	5844.09670813	3928.76765489	4126.60358615	5063.28004228	3351.38489234	3830.6994913	5463.98763624	3282.86935695	4786.62724258	4933.60240146	4703.88687961	4655.73832395	0.939558814015726	-0.0899446213388	0.545501502873751	0.583333333333333	0.0817966300381865
Com_16107_pos	2-(4-Phenyl-2-butanyl)thiophene	C14 H16 S	216.09689	8.074	Full match	No results	No results	4148.17618328	4506.99432616	5757.16595171	5723.6794686	7183.82740856	6266.737374	5790.81120089	6810.60296322	5698.82166618	7396.60778096	4137.85014482	6720.7807604	0.918783880022611	-0.122202549899	0.491141081635926	0.611111111111111	0.100644548745512
Com_1610_pos	Remikiren	C33 H50 N4 O6 S	630.34392	9.1	Full match	No results	No results	753348.199568	680779.482744	820574.523251	734138.964829	754456.211689	787969.338156	24777.8602535	25327.9221359	25542.6512404	24061.2820058	24544.9626166	28375.5565501	29.687870991657	4.89180173183	4.50256021593917e-16	1	4.00695730988644
Com_16111_pos	3,4-dihydroxyphenylpyruvic acid	C9 H8 O5	196.03714	6.538	Full match	No results	No results	5220.19331591	6463.15886897	3958.42884392	6518.51411958	7684.70398113	5984.99126326	6030.72994704	7511.79169531	6251.38776545	4765.6599453	6783.85992537	6168.76132522	0.955155905750955	-0.0661918579735	0.621865215507969	0.444444444444444	0.0681786925942299
Com_16113_pos	3-Aminotyrosine	C9 H12 N2 O3	196.08427	11.202	Full match	No results	No results	2863.04657508	2941.52388678	4032.09330438	4207.4568032	3539.7452987	3073.17738382	3352.51285471	3720.51051215	4287.02820952	4083.7470242	4644.95504885	3846.90929658	0.863023652135921	-0.212527996258	0.0947727912124335	0.777777777777778	0.181350496750589
Com_16124_pos	Domoic acid	C15 H21 N O6	311.13596	7.616	Full match	No results	No results	6707.64540927	5917.0772427	4561.84702919	5407.91153565	6662.27077151	6090.6007715	6245.91310575	6850.82772596	5659.37175505	5146.16909102	5805.44355782	6802.64548652	0.968145544969901	-0.0467041452984	0.644359064071067	0.583333333333333	0.0421680906645383
Com_1612_pos	Dibutyl adipate	C14 H26 O4	258.182	13.274	Full match	Invalid mass	No results	499494.91649	496736.861815	524404.741155	546291.374846	596074.899675	617393.261316	610915.566367	637597.294607	863293.296962	657828.440467	636952.204903	687146.470483	0.801321394410436	-0.319547099289	0.00701201717329253	0.972222222222222	0.25777397146952
Com_16134_pos	pnb	C12 H9 N O2	199.06301	8.633	Full match	No results	No results	6718.89526149	6193.36551368	4864.30603955	5552.79616702	4922.15319109	6051.42352172	4957.74322251	6720.11266876	6212.59453816	6177.19332106	7490.11157685	5613.40107819	0.922837571161674	-0.115851353735	0.340446818205706	0.722222222222222	0.0932910865288336
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	3843.80973534	3940.05987104	3130.2265872	3468.42602666	4583.30804034	3796.32111961	6752.28953993	5191.8046805	7729.94442307	6264.77163616	6664.10358413	7424.05164165	0.56867042237055	-0.814335325957	2.94751063479066e-05	1	0.665697118932416
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	2049.17785317	3342.17225594	5197.64229152	4804.45529192	6698.62121039	4333.19744923	2992.991765	6887.41651288	4710.83090582	5607.54320291	6829.29212759	2326.39649102	0.90021265746778	-0.151662244963	0.717482584258878	0.611111111111111	0.11140181693818
Com_1615_pos	Scoparone	C11 H10 O4	206.0574	9.247	Full match	Full match	Full match	763274.739906	818802.442715	488105.625457	627435.839377	663010.320014	688145.135427	706385.496532	733663.28142	831875.55623	685910.34316	683713.90244	783409.322361	0.914985903241065	-0.128178578246	0.257293473613463	0.694444444444444	0.11738927493189
Com_16170_pos	Clozapine	C18 H19 Cl N4	326.12975	7.961	Full match	No results	No results	5306.52499367	5084.35422249	7404.33457241	4997.85931295	5700.92964979	6493.36724632	7281.15324327	5557.72022207	5713.31836815	5243.43572355	6827.45712415	5973.35024731	0.956032194556281	-0.064868892848	0.566298294644859	0.638888888888889	0.0577333393653063
Com_16177_pos	Diethyl 3-cyclopentene-1,1-dicarboxylate	C11 H16 O4	212.10421	8.925	Full match	No results	No results	2465.46193814	2615.87225139	2352.40458017	2367.71489326	2147.65761751	7312.61430543	1975.37449256	1903.5150601	2170.69258561	1508.87354805	2610.4913416	2414.8213306	1.53068024117423	0.614172935579	0.152046469226338	0.777777777777778	0.39067731072136
Com_16183_pos	1-Ethyl-2-benzimidazolinone	C9 H10 N2 O	162.07902	0.582	Full match	No results	No results	3941.04055791	4249.16972221	3764.48998231	3843.47480284	3340.4730413	3507.42228665	3348.10612443	5148.80930452	5463.63479045	4005.88344289	6070.06027282	3793.02870163	0.813742682144432	-0.297355430473	0.114821876855069	0.75	0.220472304510239
Com_1618_pos	Pyridoxal	C8 H9 N O3	167.05792	6.764	Full match	Full match	No results	491348.936721	694422.858347	629807.282746	836612.29864	618714.902465	725827.582486	105760.101351	97798.1771875	120225.086368	105758.613312	102991.21392	107719.326501	6.24243364149169	2.64210858005	1.9686233084404e-07	1	2.15113816727718
Com_16201_pos	4-Vinylpyridine	C7 H7 N	105.05762	14.94	Full match	No results	No results	4649.65845546	4580.3747351	4827.64724097	5074.93149912	4427.34490073	5737.05856117	7060.43567094	7383.25736691	6534.05600131	5373.89005712	4771.62768531	4415.52890158	0.824367141017784	-0.278641094177	0.105280857737345	0.722222222222222	0.210854315300621
Com_16203_pos	Ergosterol	C28 H44 O	396.3401	14.931	Full match	No results	No results	2483.12630553	2187.51558651	2249.73958357	3671.55826935	6497.44270783	4076.25643042	6263.99559622	5452.95408028	6323.89041867	3863.87815001	3005.09614249	5447.06858849	0.697227014375352	-0.52029962647	0.0878732313624377	0.75	0.481068495386898
Com_1620_pos	7',8'-dihydroaigialospirol	C19 H24 O8	380.14747	11.585	Full match	No results	No results	641233.432502	689634.144825	117292.40565	632229.200298	608374.122294	559145.026624	532517.865443	486766.720769	500138.363198	453247.117755	503945.782442	513192.366315	1.08632664626999	0.119457970635	0.861646473630787	0.833333333333333	0.0659285533565
Com_16211_pos	5,6,7-Trimethoxy-2H-chromen-2-one	C12 H12 O5	236.06816	5.877	Full match	No results	No results	6073.83378335	4594.09896446	4796.54089816	4395.98362293	4302.9428745	6112.67327845	4711.38072983	4559.5064088	5725.33978043	5908.76220524	7096.39694057	7027.33562544	0.864321390015933	-0.21036022976	0.190745211341899	0.694444444444444	0.167967259831338
Com_16228_pos	lipid II	C94 H156 N8 O26 P2	1875.06038	14.5	Full match	No results	No results	1756.15989626	2836.06785701	3102.23620581	7223.89286391	2897.87556563	2193.46219613	1013.52640078	1031.19964806	988.468122266	925.364041026	939.55628541	908.983790885	3.44573030985672	1.78480978924	0.00215770928555581	1	1.33248831995901
Com_16229_pos	Cerlapirdine	C22 H23 N3 O3 S	409.14662	5.481	Full match	No results	No results	3541.25063409	4356.25146344	3493.7211705	3210.25932838	4277.93697236	4177.90673276	4342.17084221	4260.11146373	3989.30564307	3129.1502818	4563.74791822	3222.42865667	0.980874202000299	-0.0278599735171	0.856382175233514	0.527777777777778	0.0202023956931144
Com_16231_pos	1-Phenyl-2-propanyl methanesulfonate	C10 H14 O3 S	214.06621	2.42	Full match	No results	No results	6466.10103758	5749.83560265	4211.43157189	5932.11140949	5249.23783626	5560.97244532	5248.0878306	4968.99449064	7313.7148609	5752.79204904	4183.65224681	7208.52634961	0.956566847145307	-0.0640623038641	0.764413607158172	0.5	0.0402925058588056
Com_16232_pos	2-Hydroxyfelbamate	C11 H14 N2 O5	254.08995	8.647	Full match	No results	No results	5751.95675942	3802.4298238	4733.4857571	3520.17385725	3207.40609051	3810.13964174	5251.89060621	4837.55951739	3068.85227267	4395.53433285	7145.38520284	3440.92690903	0.88221253093225	-0.180801842295	0.501558023183606	0.583333333333333	0.125587269177907
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	528550.742467	497458.761233	467582.762812	650605.178823	840663.30279	752368.587993	527226.542761	508087.0236	459998.578082	587965.179711	543571.597206	451410.718594	1.21407216194858	0.279854174964	0.144559497665865	0.722222222222222	0.206123022975125
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	5567.41632727	3742.13669476	5578.38908771	6150.18622257	6162.47583053	5358.71711839	2896.25762059	3397.52684056	2894.31115909	2614.5618951	2683.28434431	3439.41760457	1.81638317190906	0.861068575923	0.000131886285591425	1	0.696583828929296
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	5599.12741435	6111.20735619	5320.79624455	4536.53519584	5019.24635693	4140.26474691	2472.65967786	2479.14208327	2551.05985369	2517.23574325	2544.89683821	2610.13214692	2.02483831895995	1.01780671504	5.63440769668233e-05	1	0.82409542192866
Com_16266_pos	Triethanolamine	C6 H15 N O3	149.10481	5.078	Full match	No results	No results	3099.49498116	4094.16798771	3919.64530582	4322.13545432	3825.83772734	4326.77503278	6692.07734428	3913.35730839	3408.42294897	3966.29239776	4611.28811611	4647.48332529	0.865968813794458	-0.207613024894	0.276189175150603	0.666666666666667	0.149126015259947
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	2966.04533753	4536.79080219	3487.9277489	2809.37715931	4448.39380276	2806.34793494	3917.31732049	3901.74820931	3595.54414297	3095.88885932	3808.40863664	3136.25881674	0.981343271820359	-0.0271702184567	0.737603404952919	0.611111111111111	0.0418929599023211
Com_1626_pos	isopropylmalic acid	C7 H12 O5	176.06819	1.219	Full match	No results	No results	623676.550976	630712.919076	642468.270093	675115.978143	599634.785071	575511.395559	676457.335667	735222.405341	755450.299005	805084.181409	678664.040543	758479.355527	0.849810839577427	-0.234786349136	0.00122940811483485	1	0.191556809790449
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	2222.39022414	1323.50018199	1624.09400567	2235.59423008	2649.18763013	5206.07252819	2007.2920116	1356.07344071	2033.97214235	2751.6485849	1986.35216828	2399.47502795	1.21747634708907	0.283893744161	0.601293502240692	0.555555555555556	0.141278780905407
Com_1629_pos	Ethyl Linoleate	C20 H36 O2	308.27033	14.959	Full match	Invalid mass	No results	599900.955474	621024.50055	672246.518904	680352.73843	634083.384738	692177.801578	28040.7180771	21248.7157387	27393.363234	23606.6060998	27372.7572125	25958.6448528	25.3857925963778	4.66594939955	1.13403076952131e-11	1	3.82623535053675
Com_16306_pos	N-(4-coumaroyl)-L-homoserine lactone	C13 H13 N O4	247.08386	10.474	Full match	No results	No results	3495.21807656	2543.19979597	2257.82296536	4215.24557213	7073.98271628	4137.91550595	2632.97001961	4029.79884911	4908.17574089	2985.76811634	3380.34654283	3257.02207193	1.11934007664119	0.162648420895	0.754695121207694	0.555555555555556	0.0728163442257634
Com_16311_pos	2-Aminoadenosine	C10 H14 N6 O4	282.10709	8.167	Full match	No results	No results	3909.93235079	4859.45031756	3746.57206196	3665.6872327	4826.84711787	4654.96716184	4444.51361691	4304.67732518	4074.14179867	5012.20686579	4066.00754955	4944.11993325	0.955962694363479	-0.064973775538	0.477260422364082	0.666666666666667	0.0582369998877615
Com_16313_pos	glaucarubolone	C20 H26 O8	394.16279	9.391	Full match	No results	No results	5256.11027985	5793.87981705	6910.60473103	4401.91565779	5751.96597269	4495.94307489	6063.02760934	5374.33754611	5849.53444585	4565.9423551	5231.03903151	6854.05710081	0.96088393608505	-0.0575659146135	0.6353152602328	0.611111111111111	0.0524760482339781
Com_16322_pos	Mannopine	C11 H22 N2 O8	310.13804	7.577	Full match	No results	No results	3688.17316165	1779.86815041	5124.69449202	4299.21728193	4954.12577044	2509.4058768	4376.40201884	4223.84200607	3535.60991027	6744.09482216	4067.01401785	4961.56427529	0.801027037106407	-0.320077156072	0.208000725203752	0.638888888888889	0.315011340186276
Com_16323_pos	4-Aminopyridine	C5 H6 N2	94.05289	15.526	Full match	No results	No results	6595.39830542	5938.85280591	4162.22332917	5150.33332326	5338.46763281	5170.77932285	5580.98653506	5410.79993122	4077.15931798	5273.59703458	2606.20935209	5141.12621032	1.15187592770133	0.203985327779	0.264482252548343	0.666666666666667	0.193188405954696
Com_16324_pos	Acetylcarnitine	C9 H17 N O4	203.11531	7.552	Full match	No results	No results	3797.75177393	4936.69017243	4404.99086006	3844.4620663	4348.02602971	2069.4198974	4915.82479473	3674.0026792	7151.71098844	2699.62364768	4855.9226095	4377.27065493	0.84559659956559	-0.241958519727	0.406071000835126	0.611111111111111	0.188263834513622
Com_16327_pos	Chlorphenesin carbamate	C10 H12 Cl N O4	245.04495	8.181	Full match	No results	No results	3954.00681359	4301.79967529	4952.97807473	3403.18089389	6693.78507579	5747.3367558	3747.10136916	3204.55644798	3886.5688046	4708.51276419	2222.10643667	2395.1430867	1.44084027321053	0.526910411974	0.0388721542265936	0.861111111111111	0.442046381793213
Com_16332_pos	Casimiroin	C12 H11 N O4	233.06815	8.027	Full match	No results	No results	4175.52127702	3390.33380873	3958.78863761	2996.79390851	4367.07774792	3452.13146591	3709.92879493	4153.89325215	5726.00875521	4605.47394476	5132.87751769	5769.72542475	0.767775026441826	-0.381244460744	0.0201930762413765	0.861111111111111	0.307071380338548
Com_16336_pos	3beta-Fluoro-5beta-pregnan-20-one	C21 H33 F O	320.25135	15.566	Full match	No results	No results	4804.25745496	3935.63200356	4578.96890279	3910.12273676	4629.61572752	4667.75719749	3401.52987727	3971.04520015	4486.87188472	4182.04277724	3497.88335811	3840.95236477	1.13455880098411	0.182131381765	0.0495935594272169	0.833333333333333	0.150616032400071
Com_16349_pos	N-Heptanoylhomoserine lactone	C11 H19 N O3	213.13598	0.606	Full match	No results	No results	5285.3135389	4193.93283278	4667.86333713	3961.45985566	4379.9675117	4268.69834603	3205.95628888	6136.363379	4894.31509672	3540.80493332	4114.0983135	5393.98703469	0.980638465889249	-0.0282067419327	0.985094145441712	0.5	0.0138016153837628
Com_16354_pos	ribisin A	C13 H12 O5	248.06782	9.849	Full match	No results	No results	3749.62534941	3817.2901074	3594.89703036	4922.38794165	4464.92560795	3249.33479734	5096.26672171	4660.03663086	4131.32796268	6626.10970251	4063.08819776	4392.38727045	0.821508612275923	-0.283652395156	0.0765256013515125	0.805555555555556	0.226761936803107
Com_16358_pos	Atagabalin	C10 H19 N O2	185.14112	10.115	Full match	No results	No results	5949.25865658	3660.77449741	3790.86131737	4744.78973959	5377.93453282	3316.86746477	4329.90629809	6302.79938927	5868.12275507	5003.20459511	4467.95571272	3601.25089036	0.907593707510946	-0.139881488273	0.441810649391091	0.611111111111111	0.120661579557497
Com_1635_pos	N8-Acetylspermidine	C9 H21 N3 O	187.16812	0.933	Not the top hit	Full match	No results	707054.384335	757168.544599	806786.610379	695810.100803	559625.754883	809022.818511	41405.746764	55076.5031738	46578.9172342	46986.6060593	49894.969648	42068.1599305	15.373406383632	3.94236496247	1.07937477168367e-11	1	3.22627227920631
Com_16369_pos	4-Nitrobenzamide	C7 H6 N2 O3	166.03756	4.771	Full match	No results	No results	3198.95280271	3479.57751412	4120.90750092	3280.71755089	3705.01445532	2831.21815031	2193.55143944	3257.15668178	2914.16907398	3717.49547083	3178.04477658	4379.88460158	1.04969811196813	0.069974475521	0.575485601840232	0.583333333333333	0.075361187694614
Com_16379_pos	Hydantoin	C3 H4 N2 O2	100.02709	7.763	Full match	No results	No results	4379.92143224	4828.52632715	6864.94416757	5297.95079768	5491.45583906	4428.03828237	5124.21026674	5262.53136489	5353.98270264	5985.60863873	3335.55719235	2957.70350122	1.11674841607011	0.159304208409	0.365610054718221	0.416666666666667	0.154857758830607
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	2233.07377329	2009.6576865	1720.97304273	2617.30087899	2779.36332861	3376.1648458	6798.1555451	2041.21718394	1499.60533995	2395.51844229	1634.01721592	3564.19534163	0.821768395358319	-0.283196248364	0.786420118521746	0.527777777777778	0.084768648948302
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	4278.13025569	4743.69478397	5381.96881346	3683.23895742	3935.24675564	6360.25209481	4967.74293714	4038.32188536	4711.15201887	4189.66177751	4708.97859254	5609.71975009	1.0055607259931	0.0080002088871	0.949154031278579	0.527777777777778	0.00778311974687937
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	2596.79545293	2781.16308135	2107.92244878	3399.70356306	3737.26363413	3597.62632624	2946.6691885	3314.32376376	3918.52895739	4539.16497796	4515.77691726	4603.05566573	0.76436117981832	-0.387673585941	0.0444424123896838	0.833333333333333	0.324576867273381
Com_16395_pos	Nandrolone	C18 H26 O2	274.19206	14.412	Full match	No results	No results	4657.63943006	3258.74647466	4031.60423316	5379.41114312	3110.39304089	4828.65444836	4835.58985171	4180.64922941	3994.22760346	5308.23204087	4223.77656842	6700.64725016	0.864013366979107	-0.210874462678	0.243646487328544	0.666666666666667	0.176960879512215
Com_16400_pos	1-Pentadecene	C15 H30	210.23493	15.013	Full match	No results	No results	1845.12139825	5031.38194225	2139.85536344	4417.52317469	4476.78553161	1954.68542664	1408.10520144	6057.01244153	1850.53740295	1379.07960264	5776.95127796	4065.28948054	0.967296909264004	-0.0479693057275	0.847412288293418	0.555555555555556	0.0872119642280945
Com_16429_pos	belfosdil	C27 H50 O7 P2	548.30376	15.42	Full match	No results	No results	5005.32662042	1393.21310295	6775.75696829	5819.6089691	3554.98922665	3812.87230078	3333.63915249	4100.60063773	2513.44552533	5758.00327107	3190.12067243	4430.71967077	1.13011958476556	0.176475440977	0.858323535850262	0.638888888888889	0.0566795436472869
Com_16432_pos	3,5-DI-TERT-BUTYL-O-BENZOQUINONE	C14 H20 O2	220.14577	15.245	Full match	No results	No results	5472.14610272	5240.10119889	5102.54530575	4148.88951615	4290.90900151	4097.35106542	5131.30648224	4911.49877151	4569.13669045	4874.26858665	6118.03463053	5028.04019364	0.925557524090957	-0.111605437431	0.258551963396205	0.611111111111111	0.0947794976014101
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	3704.73483892	4421.56616566	3482.02784533	3516.4337887	3747.42078286	3251.92246907	2594.86994494	3359.23944485	4188.53948446	3391.50341838	4364.06996087	3691.02217648	1.02477444091639	0.0353063987245	0.708661549571502	0.583333333333333	0.0400831863604221
Com_16452_pos	Methylsulfonylmethane	C2 H6 O2 S	94.00852	1.61	Full match	No results	No results	4062.76084444	4623.0678355	4171.91528265	4996.38299856	4454.17858109	4278.12560349	6666.73562929	5360.69887752	3299.40049321	3866.4792906	2668.15366312	3588.30761812	1.04466269538058	0.0630371946934	0.549194142436234	0.666666666666667	0.10599609044391
Com_16471_pos	2-[(beta-D-Mannopyranosyloxy)methyl]acrylonitrile	C10 H15 N O6	245.08902	8.728	Full match	No results	No results	3601.92687596	2536.65602756	3222.47638781	2160.43217961	2790.86098068	2403.58806893	2046.92443625	2664.85392104	2955.36494488	2284.04408395	3033.15620146	2087.26016487	1.10910164539276	0.149391589651	0.360106669520801	0.666666666666667	0.119137577554368
Com_16476_pos	Methyl (E)-2-naphthyldiazenecarboxylate	C12 H10 N2 O2	214.07372	8.384	Full match	No results	No results	3619.62704162	2453.86939019	3266.31491649	5295.48395439	4451.46194759	4024.15714884	3491.82381903	4645.40949037	4636.96251566	3847.75623569	4497.66388996	3385.15524882	0.943118962872147	-0.0844883342511	0.5440346016316	0.611111111111111	0.0931230679544861
Com_16485_pos	(9Z)-9-Cycloheptadecen-1-ol	C17 H32 O	252.24458	15.059	Full match	No results	No results	3759.64567217	4619.55503703	5071.36643186	6090.24765585	5057.01676252	3694.60426968	4079.11929283	4243.5942182	6312.83125529	3630.37548459	5091.00107737	4499.3666799	1.01565706891033	0.0224133661878	0.886530554414264	0.527777777777778	0.0230048194227047
Com_16499_pos	N-4-hydroxyphenylacetylglutamic acid	C13 H15 N O6	281.08873	3.081	Full match	No results	No results	2018.94953357	4536.0549621	3181.06227397	3043.84932234	3700.44358345	3020.63982778	2680.56723306	5163.13252549	3506.49068964	3001.20807389	3293.46424879	3320.24232434	0.930164643327521	-0.10444199255	0.591545865846916	0.555555555555555	0.0953429014914067
Com_1649_pos	Adapalene	C28 H28 O3	412.20434	0.88	Full match	No results	No results	760974.451795	563109.422226	573702.38423	815000.015563	494392.663177	539487.857284	660894.962096	625462.280274	464757.618729	483663.78762	604712.933557	399447.252047	1.15675750173841	0.210086455018	0.239640600947257	0.666666666666667	0.171011901543436
Com_16518_pos	Encaleret	C29 H33 Cl F N O4	513.20642	6.303	Full match	No results	No results	3921.06014872	4296.36807106	3870.17558554	4181.5439668	4924.350854	4532.61866928	4972.29360343	4709.95100949	5455.01275433	5259.65944311	5084.44177917	5782.3353832	0.822875163691143	-0.281254515254	0.00222771958821489	0.972222222222222	0.231972092521153
Com_16521_pos	Pyruvic acid	C3 H4 O3	88.01584	7.812	Full match	No results	No results	3689.55631545	1910.20894898	2011.03826954	3506.75070411	2800.85250902	3387.21586577	3327.44089195	2517.72378569	3492.78903065	2807.56782089	2812.98472629	3443.69648369	0.940410387721875	-0.0886376198776	0.524544068703639	0.472222222222222	0.103353955574413
Com_16524_pos	Loperamide	C29 H33 Cl N2 O2	476.22332	9.092	Full match	No results	No results	5252.3332734	3808.20116206	6495.4896322	4556.44398799	5316.17459732	5996.59582779	2457.32527293	2307.02592442	2424.89285553	2322.8874462	2402.88975162	2514.04059219	2.17791280007889	1.12294619216	0.000151309510945046	1	0.902682139831065
Com_16525_pos	Dhurrin	C14 H17 N O7	311.09952	4.642	Full match	No results	No results	2562.59527591	3634.48955171	3659.51654278	3011.39609435	3740.48045008	5713.1525087	3947.36393094	4175.71221552	3536.17974609	4517.66429517	5403.63851106	3759.34762003	0.8808884351305	-0.182968782071	0.27305661703183	0.75	0.175583439905477
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	868.892401466	2182.16137374	826.417922374	2200.91944026	764.696121705	767.875902815	776.914194887	719.68910891	805.157898339	745.527647675	791.18481292	870.199091451	1.61637122809189	0.692758576444	0.14915387580739	0.722222222222222	0.427220994062346
Com_16538_pos	Rufinamide	C10 H8 F2 N4 O	238.06596	3.014	Full match	No results	No results	2096.11530731	5088.57895389	5595.38442899	2785.74550724	3590.54173756	4551.55045434	4586.08157769	3622.49105527	3994.50624657	5483.38418803	3742.28573169	5642.93625674	0.875745870280959	-0.191415815102	0.34972931661252	0.666666666666667	0.204764260288365
Com_1653_pos	(25S)-5beta-spirostan-3beta-yl beta-D-glucoside	C33 H54 O8	578.37942	12.486	Full match	Invalid mass	No results	532157.672811	628140.379703	414255.899878	445570.329742	447509.153255	508246.749777	474928.228033	458369.564415	514402.476304	725102.910925	494625.801843	580053.84976	0.916365178747705	-0.126005456632	0.385795519392061	0.666666666666667	0.101724496068994
Com_1654_pos	1-Pentofuranosyl-2,4(1H,3H)-pyrimidinedione	C9 H12 N2 O6	244.07032	11.469	Full match	No results	No results	588043.042583	584223.554265	576991.881489	598953.700579	658276.145905	627409.084774	675167.964989	657880.97029	733841.13452	668168.124269	677419.411517	700159.853105	0.883592936672932	-0.178546208865	0.000933749326232205	0.972222222222222	0.146761916782452
Com_16554_pos	Z2CN	C3 H6 N2	70.05301	8.553	Full match	No results	No results	3393.40214259	4489.78057171	3493.07204236	3439.42372499	4587.65693597	3978.29054963	5341.78988563	5638.68360802	4120.61450889	4208.6851551	6173.83831847	4818.28844193	0.771622440523273	-0.37403299406	0.0147937191627326	0.888888888888889	0.302804461073394
Com_16555_pos	Edaravone	C10 H10 N2 O	174.07897	5.845	Full match	No results	No results	2229.52252149	2431.69683684	2940.03652327	2718.79949982	2591.38643296	3041.62907657	4299.57827906	6265.86686804	6009.86212082	4644.34652769	3080.54887466	4220.7246181	0.559346150623062	-0.838186725536	0.00203446684551894	1	0.660835668425848
Com_16556_pos	Oxazole-2-ylamine	C3 H4 N2 O	84.03213	7.472	Full match	No results	No results	3559.29252291	3250.30820471	3858.71528185	4491.00855249	3992.90313713	4147.78813947	3768.31903305	3930.25967257	4212.31197327	4966.70348743	5284.60535803	4459.93286664	0.875212229297067	-0.19229519791	0.0957575016112658	0.75	0.155321520525676
Com_16567_pos	Ethyl 1H-imidazol-2-ylacetate	C7 H10 N2 O2	154.07397	14.816	Full match	No results	No results	4828.25410636	4373.18368835	5678.90296985	3952.16943031	4097.77164381	5202.17318262	3879.777013	6233.46250693	5379.32393498	4057.50408073	4159.56805798	5458.26632173	0.964500467086901	-0.0521461579465	0.779285166002441	0.527777777777778	0.037125535277685
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	5399.55281337	4594.60510178	5575.79677312	5446.14664058	4135.47248982	5433.84593724	3236.97233099	3015.79281015	3441.68757704	3553.02819113	3183.02936569	3317.90614835	1.54875302911613	0.631107104052	8.99656149493304e-05	1	0.511572389586411
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	5245.19687116	4680.94448621	5328.94181003	3518.00563793	4383.40966569	3867.53662613	3818.02992712	5095.14483649	5435.85988308	5303.44065569	4774.11917655	6189.65696443	0.882669622280324	-0.180054547713	0.213573215473703	0.722222222222222	0.148378857823279
Com_16575_pos	isoxazolin-5-one	C3 H3 N O2	85.01626	11.673	Full match	No results	No results	2945.55352568	3208.35224204	3780.78969936	3852.9714179	4443.56151198	3091.44614599	4469.35290249	4206.22447369	3681.15293528	4161.20019157	4738.49692338	4116.9879047	0.84035492521208	-0.250929313787	0.0394683518163222	0.833333333333333	0.214447674857678
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	4720.347528	3880.92088979	2954.05896738	1365.61588209	1260.29166682	2926.51911273	4709.30615144	1182.3410122	5959.09423172	2207.60882706	4182.97669433	3916.93105217	0.772071255367005	-0.373194093222	0.470886802614597	0.638888888888889	0.292540823568886
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	515006.743165	540659.620217	512593.999597	588758.335148	476884.842242	551705.358697	575520.948379	579058.929128	597598.012763	517474.925019	505347.024819	520114.629894	0.966767293842774	-0.0487594279578	0.43374438941013	0.638888888888889	0.0403840369588148
Com_16580_pos	Stiripentol	C14 H18 O3	234.12502	7.098	Full match	No results	No results	3924.15667903	4114.67638083	5750.07909997	6143.30288926	3993.81222362	3727.73877049	4318.4465768	4538.08282873	4757.61077548	5208.51926185	3631.23380072	2767.3436177	1.09644765620732	0.132836940208	0.488771980352746	0.444444444444444	0.109334907329419
Com_16587_pos	irisflorentin	C20 H18 O8	386.09834	8.991	Full match	No results	No results	5346.64062932	4054.60305911	5522.58381987	4046.36516521	5696.05072107	4002.65705954	6131.59563501	4225.85361924	3860.68720479	5027.2198685	5783.54788309	6114.84782369	0.920534572151976	-0.119456189569	0.476518373567768	0.666666666666667	0.0942449832718796
Com_16593_pos	PYRIDOXAMINE	C8 H12 N2 O2	168.08976	6.776	Full match	No results	No results	4308.51881409	4298.45105927	3720.28759362	5936.94033749	3717.71577101	4996.46491877	4632.69837478	5656.40925891	3805.61538372	4381.75549939	5820.9829313	3537.65724	0.969220889501137	-0.0451025955305	0.804382050799041	0.555555555555556	0.0341856988294483
Com_16594_pos	8-Azaguanine	C4 H4 N6 O	152.04469	9.542	Full match	No results	No results	4464.645106	5576.03338335	4741.87285727	4676.98549889	5458.3218988	5600.53446739	5740.57243212	4885.5362426	6265.9758412	4743.17666563	3744.02564204	4284.32936997	1.02881567144621	0.0409845238142	0.668592043612257	0.5	0.0460287485541778
Com_165_pos	4-Nitrophenylalanine	C9 H10 N2 O4	210.06349	1.005	Full match	No results	No results	19374796.1913	20839472.0729	20071390.7927	18710858.6212	21324704.4194	18101019.3322	18577455.4913	21051805.3223	19877905.8537	17817376.0402	18851846.2913	20387257.2293	1.01594489587228	0.0228221534804	0.672676478753935	0.583333333333333	0.0191349153835876
Com_16607_pos	Epirizole	C11 H14 N4 O2	234.11139	7.992	Full match	No results	No results	4052.2501094	4680.85704068	4595.71383334	4211.16615691	5108.43730498	4563.71984062	4083.6430614	3432.70758672	5040.87067739	4003.50844824	5523.04219151	4763.75440922	1.01358106167265	0.0194614737052	0.77608339687114	0.527777777777778	0.0276623243399108
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	4496.1801423	3011.84897011	3995.9383076	4325.88118028	4365.77090189	3148.16269724	4439.38119805	4384.4280445	4032.52990239	3818.62013078	4061.26745811	4575.81756865	0.922240097262031	-0.116785702111	0.278572776272263	0.666666666666667	0.10812925189841
Com_16618_pos	Pyridoxine phosphate	C8 H12 N O6 P	249.04039	8.149	Full match	No results	No results	4210.91165567	4267.6289878	5167.53218937	4208.12398197	3223.67458944	4670.43510692	1830.66089263	1758.07055794	1809.07066625	1785.08447639	1803.14807216	1945.07377317	2.35550737200527	1.2360378472	2.58503231755104e-05	1	1.00123510669497
Com_16621_pos	Atosiban	C43 H67 N11 O12 S2	993.43882	5.662	Full match	No results	No results	6041.57930147	4157.82201558	5021.0842296	5172.80282395	4057.53280081	5456.44319759	1211.0117396	2118.77286879	2579.01620509	3019.00130704	2690.04663298	2127.84164768	2.17575570932637	1.12151658199	0.000830435045698759	1	0.953030622600541
Com_16623_pos	medorinone	C9 H8 N2 O	160.06326	7.868	Full match	No results	No results	4332.92652695	3086.70140285	3226.5802014	2940.3145504	3996.02559257	4233.59976447	4628.56900055	5088.6849031	4801.94490416	5817.31313406	5422.02466908	5136.62993606	0.706134663668008	-0.50198475547	0.00236348892174166	1	0.42245169591116
Com_16629_pos	Morphine 6-beta-D-glucopyranosiduronide	C23 H27 N O9	461.16709	8.256	Full match	No results	No results	4234.95250995	3454.25920256	3481.81578566	4235.19619432	3897.0397146	4925.17154569	4504.10745478	3586.64464185	3968.18437717	4222.73120547	4029.02541426	5045.20686049	0.955534411979676	-0.0656202644911	0.530746622136984	0.611111111111111	0.0565025126995247
Com_16638_pos	alpha-Ketoglutaric acid	C5 H6 O5	146.02121	9.931	Full match	No results	No results	2805.11039427	3697.9468037	2619.62610011	3519.60922854	3553.44015248	4892.96682815	3952.11862782	2815.920921	4946.22459689	3177.17443025	3273.72349757	5961.84275794	0.874070347917492	-0.194178697876	0.439747462816725	0.638888888888889	0.141701653694385
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	4492.50184596	6143.99290229	4437.1660585	4202.6607653	4591.55976368	5392.84822333	4712.08879612	3285.41861172	3127.62650205	4121.60871991	3007.4561233	3602.96305639	1.33872502816699	0.420859663995	0.0098454756415606	0.888888888888889	0.349515639823511
Com_16646_pos	1,3-Benzodioxole-5-boronic acid	C7 H7 B O4	166.04426	6.064	Full match	No results	No results	3587.3633689	2280.17519843	2006.76634346	3464.05590222	2025.90609816	1629.01375763	2647.95354971	2200.87149501	2485.79322894	2708.66448109	3353.92319101	3520.73769063	0.886235407271951	-0.174238127717	0.343688203458194	0.666666666666667	0.178543000567381
Com_16651_pos	Decanoic acid	C10 H20 O2	172.14603	0.45	Full match	No results	No results	3598.69561417	3797.66105409	3218.0036842	3411.07164189	3751.35324589	4041.43067518	3072.61506384	3805.08589348	3637.21319829	3958.63288213	4914.45434217	3664.63202411	0.946452213637999	-0.0793984287765	0.517122883343709	0.611111111111111	0.0567584420685531
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	5040.4306957	3209.98763047	3514.56173851	5916.73537248	3917.23932708	3020.93049265	5282.53150374	4487.97880991	4237.31858669	3094.82255538	4189.21116283	4834.73536884	0.942330312916086	-0.0856952417629	0.575405125539259	0.611111111111111	0.0906784872288577
Com_16667_pos	ethyl ethoxalylpropionate	C9 H14 O5	202.08356	6.45	Full match	No results	No results	3713.55221247	5171.59083745	6081.34343712	3777.02653624	3612.93100736	5705.07162791	3176.44830965	3277.50722864	4720.74606976	4234.85672759	4840.51904901	4072.08998322	1.15374239614927	0.206321139681	0.301439062141306	0.666666666666667	0.156755832279625
Com_16669_pos	Jasmonal	C14 H18 O	202.13544	4.255	Full match	No results	No results	1993.78604731	1278.66080473	1686.17668207	1708.70285007	1169.496	1486.21289948	2459.02077516	1890.81871641	1876.23009869	1314.36983131	1451.22444848	2216.98035723	0.831771898065001	-0.265740151436	0.195916373741618	0.722222222222222	0.209262127957731
Com_16675_pos	UNII:O96C083460	C5 H10 N2	98.08437	9.142	Full match	No results	No results	5479.53065731	4173.13333297	4108.89548172	2964.08635359	4285.51318249	5576.91365953	4646.06367985	4021.12240843	4178.26463561	5530.85989428	4851.53434008	5724.20788415	0.918348443626492	-0.122886443958	0.401888513086477	0.638888888888889	0.117137823662552
Com_16686_pos	Hexanal	C6 H12 O	100.08865	10.436	Full match	No results	No results	3344.92749334	3500.15054678	4943.67727911	3250.15131303	3401.90043833	3038.22296888	4688.19378877	2835.30804136	3841.74688536	4914.05040928	3060.63983198	3486.92042369	0.940954236476134	-0.0878035360296	0.652526273799228	0.555555555555556	0.0637985263360798
Com_1668_pos	Metirosine	C10 H13 N O3	195.0891	1.104	Full match	No results	No results	647571.314229	690681.683206	735077.700136	727254.943015	808080.042483	669824.576168	388382.087217	398011.214683	425572.277117	388311.370973	380381.382612	456894.002645	1.75524036853283	0.811668611581	1.53725310181427e-07	1	0.664279587220441
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	3362.13281174	3042.20909774	6004.7862888	3389.04500378	1922.66037649	3179.88485089	1267.93063022	1383.72435041	2008.16260484	1367.56261005	1971.36876266	1617.15913118	2.17355638544077	1.12005752186	0.00261755742060038	0.944444444444444	0.86994615632409
Com_16693_pos	pyrazinamide	C5 H5 N3 O	123.04327	6.301	Full match	No results	No results	4410.50947702	4399.76210065	4136.99893418	4202.70750812	3650.38156587	3003.16186152	3263.58126903	3126.42509771	3706.44160515	2675.0334064	4482.03360885	4120.20991893	1.11368147348991	0.155336663264	0.27680725973288	0.666666666666667	0.134561720921771
Com_16695_pos	3-Bromo-4-tridecanone	C13 H25 Br O	276.10954	8.368	Full match	No results	No results	2209.21610236	2914.98086313	4192.49056062	3017.50502059	3736.89630319	5726.39922635	2777.30039926	2768.87571196	4019.88209049	3086.19108333	3657.45051678	3400.79538683	1.10588231638096	0.145197867845	0.678599013899836	0.583333333333333	0.0762108063728865
Com_16697_pos	trichodermamide A	C20 H20 N2 O9	432.11543	5.848	Full match	No results	No results	3189.23197636	5998.25228308	3245.40731193	3302.81773127	5039.98355387	4754.94934893	3902.48141487	3480.4679805	2587.65470294	4759.28431015	4124.70447837	2996.13326344	1.1684116138687	0.224548603563	0.340080734343814	0.638888888888889	0.171260858346196
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	4104.80546042	2953.49203388	2104.57692558	2584.65491851	2748.44323932	2754.53162965	3560.02436251	2708.87875395	2983.2283369	3013.98911683	2610.93015201	3714.96921593	0.927844541086216	-0.108044990603	0.435494682145094	0.666666666666667	0.103695060993766
Com_16708_pos	(10E,12Z)-10,12-Hexadecadienal	C16 H28 O	236.213	15.379	Full match	No results	No results	3296.49096312	4986.09168089	5105.21649361	3668.07748182	4159.07037595	5190.12723878	3852.67184077	3205.17952352	3741.65378144	3579.07597471	4402.33718381	4203.08754343	1.14884561068955	0.200184932311	0.192484611234967	0.694444444444444	0.152723316570335
Com_16709_pos	4-nitrocatechol	C6 H5 N O4	155.02146	5.095	Full match	No results	No results	4989.10990361	5120.34291426	4023.4297746	3061.25186884	4035.73134533	3128.71412719	3237.85884003	3207.0888847	3199.02959872	4152.46530036	5439.23374175	3748.40420046	1.05980223415341	0.0837950738212	0.652493809719947	0.5	0.0697759835896978
Com_16711_pos	2'-Deoxy-8-nitroguanosine	C10 H12 N6 O6	312.08329	6.543	Full match	No results	No results	3955.55039319	4962.31375677	4676.13179999	5048.09488989	4546.95190327	4776.38364396	4101.03733734	5568.24596048	4119.97236193	5363.6036073	5050.85950434	4255.45242828	0.982650766280723	-0.025249320515	0.856977249804336	0.416666666666667	0.0149762151192311
Com_16717_pos	Benzoyl cyanide	C8 H5 N O	131.03682	10.858	Full match	No results	No results	4565.66429597	3741.80473854	5644.16516543	4588.20342909	5070.03113695	3876.60366251	4493.66499161	3370.51537077	4003.59170684	2809.79071332	4615.70752854	4084.12765058	1.17577125022935	0.233607406892	0.129420116991325	0.722222222222222	0.196380006338145
Com_16722_pos	5,8,11-Trioxododecanoic acid	C12 H18 O5	242.11461	11.364	Full match	No results	No results	3879.77227741	3835.28341688	3043.41331072	3284.26430712	3891.69800927	4428.01020121	3167.1564463	3309.16097033	3734.20968381	3775.00924783	3872.18061906	4044.42693974	1.02101609858345	0.0300056136823	0.805802000778993	0.583333333333333	0.022023637819039
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	735198.613505	695233.480012	556999.677016	580952.583038	715901.176596	596353.597432	724671.543775	705439.768542	407642.080085	719578.272908	744681.759791	721340.611069	0.964528374264857	-0.0521044151313	0.843860489696207	0.694444444444445	0.0282414047856874
Com_16731_pos	moricizine	C22 H25 N3 O4 S	427.15795	5.654	Full match	No results	No results	3037.04761103	3455.38768645	4389.11956165	3012.7686271	2763.46168803	2739.0467227	2606.70034761	3640.86916757	4029.42247249	5210.73041767	3902.5606174	3418.65658749	0.850404807431747	-0.233778342282	0.218699802478293	0.694444444444445	0.182956598842496
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	3101.4018169	3231.11665058	5061.34387946	3823.57846384	5522.44251353	3752.54937824	4169.93705439	4448.15082292	5859.00927361	5263.4437139	3710.39754859	3850.29207676	0.897118271330982	-0.156629899916	0.35193093758945	0.694444444444444	0.139836019874651
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	3994.75282914	5763.43534019	3535.70842611	3944.48070557	3965.06548823	3534.20099911	3854.1606216	2366.61932174	3027.77656276	3746.91622189	3707.03633606	3821.36094548	1.20531087835108	0.269405299825	0.115895268540038	0.777777777777778	0.221693755214459
Com_16735_pos	Limaprost	C22 H36 O5	380.25576	14.185	Full match	No results	No results	991.380462367	907.121414455	995.157688513	888.344706119	1979.38374849	918.411337307	818.459453388	730.214806618	716.641219835	751.985626941	616.180985603	702.035899799	1.54071540454756	0.623600396982	0.0255125385260068	1	0.460213539606039
Com_16755_pos	1-Nitrosopiperidine	C5 H10 N2 O	114.07912	10.022	Full match	No results	No results	2539.91461493	2863.15037114	3068.91328237	2446.99698077	3267.26375849	2145.4949828	3229.05538183	2883.05670891	2389.43316779	3188.8892114	2375.21168853	2717.17001368	0.973122378448689	-0.039306847251	0.731105091021604	0.527777777777778	0.0354154455721568
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	5037.56893322	5761.84819896	4936.9767306	3059.47728811	3495.71112217	4777.50756587	2264.80957487	2364.98939284	2376.32352178	2275.78430273	2265.70409015	2318.37041278	1.95219431374815	0.965096660241	0.00123452418010602	1	0.762930609433616
Com_16762_pos	S-Ethyl ethanesulfinothioate	C4 H10 O S2	138.0179	15.98	Full match	No results	No results	3801.56428119	2839.59781519	3463.00047474	2308.78978081	3421.47420817	2880.48944974	3009.36859215	3195.99494324	3013.99697508	2680.4245559	3572.998153	2793.32408168	1.02457057222938	0.0350193603363	0.860151597480351	0.555555555555556	0.0184069776757228
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	3355.9588144	3836.34959955	4651.29979414	3496.29857477	3154.97630129	4734.80024278	3720.95210394	2998.13601049	3682.8797754	2510.51763793	4544.8286934	3681.42071914	1.09891549293443	0.136080446695	0.385642853707379	0.361111111111111	0.117705112374696
Com_16774_pos	Ephedrine	C10 H15 N O	165.11501	8.377	Full match	No results	No results	4107.82608576	3271.32200942	4627.96817559	4189.66781546	3762.37398625	3708.85526525	2503.76524118	2320.35464146	2721.94445042	2098.39949137	2852.81201563	2359.04906571	1.59312706795593	0.671861340937	4.06899558162813e-05	1	0.54953138871154
Com_16791_pos	Diisononylphthalate	C26 H42 O4	418.30692	9.865	Full match	No results	No results	4361.01976145	3497.09408491	3704.9720698	4009.78815783	3845.67437035	2954.17100594	3412.98005056	2532.84957717	4913.84622735	3561.89145249	4834.06431266	3919.48990693	0.965376575223581	-0.0508362745465	0.879512993660144	0.472222222222222	0.0233751024449106
Com_16795_pos	Ethyl Mesilate	C3 H8 O3 S	124.01926	6.125	Full match	No results	No results	2101.20082338	1859.17177165	2239.12929829	3002.35136648	2279.13054289	1970.60389916	2016.53872867	2219.24344205	2382.96805004	1485.83729853	1638.89307041	1894.90790776	1.15579469655835	0.208885155138	0.176909842695257	0.694444444444444	0.172976957320215
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	710289.328494	499474.155457	488688.323183	577502.610392	591438.001643	601355.75762	512077.115804	562138.464315	548411.399085	498618.38108	548112.437758	534077.837326	1.08282124931488	0.114795104432	0.263618534991954	0.694444444444444	0.0857480108855062
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	3716.50844797	3210.91128911	2563.31560219	2121.04795706	3898.20608409	3683.09776143	3205.5708454	2686.30474774	5624.59649661	3513.05496048	1526.90645253	2013.695903	1.03354622482581	0.0476029140035	0.660527272741291	0.638888888888889	0.113924968708234
Com_16814_pos	4-Nitrosomorpholine	C4 H8 N2 O2	116.0586	4.477	Full match	No results	No results	3186.38763938	2235.53163925	2702.27768903	3454.28803646	2119.55303675	4046.57306426	3069.77413103	4170.54676538	2201.22712908	2808.24719319	3124.67389484	3458.17620491	0.942226161279891	-0.0858547053303	0.628485381200238	0.583333333333333	0.0804320081008568
Com_16822_pos	(9Z,11E)-9,11-Tetradecadien-1-ol	C14 H26 O	210.19835	14.889	Full match	No results	No results	5490.04599163	4670.18881592	3713.91189659	4926.21475135	4455.01604447	3775.50018508	4070.37441624	4050.24088689	4887.83288465	3893.13842224	4475.02805638	4537.57249263	1.04309186003625	0.0608662146008	0.632004202159313	0.555555555555556	0.0423043898786967
Com_16833_pos	Quinuclidine	C7 H13 N	111.10458	3.081	Full match	No results	No results	3045.30966107	1954.80218293	2872.41337566	2904.73778134	3174.74309376	2034.16685696	2547.77450176	2944.79471241	2170.38057756	3099.26923522	2500.27835071	2417.08673187	1.01955337846006	0.0279373092669	0.936564536561113	0.527777777777778	0.0104833534752256
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	4965.1311951	2312.09894885	3028.0089875	4058.74867326	3048.93990732	3394.12016293	3286.15893226	3751.2534659	2956.65611506	2729.1745496	4356.73630978	3300.9412187	1.02090814699714	0.0298530701012	0.979339888424414	0.472222222222222	0.00625725637524164
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	3099.74473623	2678.30358893	3412.74053568	3070.82786536	4031.89409212	2418.20170416	3037.3280023	5362.24013093	1694.73308176	4571.11440644	3612.79512821	3457.30904425	0.860881759438759	-0.216112995228	0.581662766872464	0.666666666666667	0.12202668672939
Com_16845_pos	methyprylon	C10 H17 N O2	183.12561	3.108	Full match	No results	No results	3112.20423817	5128.13292921	2180.65025697	2505.63416473	3764.62816346	4787.6743306	3457.2635346	5116.46844925	4572.56493266	2435.07909433	5258.46157333	5104.36280982	0.827889229845589	-0.272490344364	0.308639229870783	0.666666666666667	0.239233982963526
Com_16847_pos	Ethyl cinnamate	C11 H12 O2	176.08334	7.085	Full match	No results	No results	5283.8679372	4411.72780375	4282.82806193	5252.61847021	4785.00850867	3932.61641902	3958.69075896	5280.10256329	4777.83221133	4180.87737418	3480.112154	4049.07300332	1.08636864294693	0.119513743202	0.290428586140156	0.694444444444445	0.101987434613967
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	1897.75200891	3462.12467386	4041.29385366	3607.61468675	3863.24500632	2946.77929259	3486.83690751	3530.8887903	3020.21389685	4134.46520474	3767.44632938	4288.24040282	0.89161093717448	-0.165513780992	0.3100531192404	0.666666666666667	0.162126764878996
Com_16868_pos	Visnagin	C13 H10 O4	230.05742	9.914	Full match	No results	No results	3904.81165403	5404.01095054	4063.32711304	4336.56029893	3898.10261231	3337.52169937	3788.27972365	3865.83851642	4993.91856383	4174.38268696	4845.11901366	4857.85524406	0.940394497614399	-0.0886619972912	0.443225280012836	0.583333333333333	0.0779676577978492
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	2185.94982762	1822.61360038	4044.43446572	4227.22872825	1340.24524658	1595.52073077	2311.55285756	3786.27085348	3297.58299089	2624.89152903	3944.64915387	3760.50824667	0.77138865046145	-0.374470175319	0.160880657198882	0.666666666666667	0.403213446922801
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	549370.608774	544989.695501	537458.384166	538611.628769	623505.865162	594077.910675	619111.167355	721559.791395	667025.230278	638720.494601	779687.63935	653419.686055	0.830492499993708	-0.267960955322	0.00204723633483531	0.972222222222222	0.217736987789188
Com_16885_pos	7-Acetoxy-4-methylcoumarin	C12 H10 O4	218.05696	6.328	Full match	No results	No results	3520.47755687	2879.79495799	2541.02458989	2081.25919406	3521.06569207	2307.09569738	3355.68767857	2856.67338517	3256.69797304	3215.60530563	3588.63261915	3960.70539489	0.832792118504844	-0.263971679766	0.0861528874024457	0.75	0.234026761359384
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	3669.66877537	3682.88263213	3550.97179746	4426.48796341	3855.81736559	5118.73884001	3078.12036596	4706.16570905	2474.10154109	2859.34209049	4066.41277453	3209.96880638	1.19174437323321	0.253074813805	0.127919375189768	0.75	0.225361163467807
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	596758.910209	564025.510448	589110.057518	329845.856722	505149.380869	636448.012953	440506.400309	423195.703118	476433.116999	464767.253708	380032.895309	335375.454164	1.27815097191413	0.354058253787	0.0746236351496596	0.833333333333333	0.272910566126425
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	3099.47722636	3234.47738787	2680.58163731	2458.33980881	3280.88191192	2506.1551735	2475.00118693	2944.54493381	2329.72258791	2949.57289478	3009.75567572	2781.17570803	1.04670410921901	0.0658536672031	0.54379060908806	0.638888888888889	0.0514547914905947
Com_16899_pos	N-Nitrosoproline	C5 H8 N2 O3	144.05301	7.722	Full match	No results	No results	3409.50049452	2662.44667305	3683.22486719	3849.70913693	1707.59099433	1934.073382	4312.62543307	2437.82592459	3225.2707214	3441.78406346	2895.86350286	3510.19687765	0.870002152639075	-0.200909124273	0.320965171270342	0.611111111111111	0.202155888497235
Com_16902_pos	2-Aminobenzamide	C7 H8 N2 O	136.06342	0.163	Full match	No results	No results	2422.21534517	2725.68118021	5306.88853537	3668.05263506	2904.21335345	3898.48764989	3080.65669042	3112.03825136	3711.57443865	3259.8034209	3136.61219979	4514.57835852	1.00529781139949	0.00762295153609	0.882549766350834	0.416666666666667	0.0267997518711226
Com_16904_pos	Diethylene glycol	C4 H10 O3	106.06271	14.511	Full match	No results	No results	4625.0381883	4199.36081023	4382.61542314	2998.07435858	3522.127389	3352.08165747	3786.82558952	3962.218431	3809.96462682	3605.38866799	2846.79719213	4152.25784572	1.04132232916361	0.058416707165	0.697992397630606	0.583333333333333	0.0418464753164995
Com_16909_pos	Nandrolone cypionate	C26 H38 O3	398.28226	14.636	Full match	No results	No results	3817.43167131	3203.07183714	2601.75834124	2471.62504619	2719.11971972	2655.51195363	3866.76156222	5155.23441463	3418.67864648	2841.09319846	3168.71843295	5084.27328885	0.742243341678321	-0.430035848367	0.0448861520389986	0.861111111111111	0.335652308198498
Com_16913_pos	Isovaleraldehyde	C5 H10 O	86.07308	2.683	Full match	No results	No results	2065.68986216	3675.73517859	1932.2394569	2646.62795211	5151.39473413	4015.13280327	1764.69545662	2173.7531478	2346.10543911	2803.07427688	2981.93549734	2275.54502492	1.35842956654297	0.441939764946	0.188233756407498	0.666666666666667	0.304777645829551
Com_16915_pos	SK&F 91581	C8 H14 N4 S	198.09298	8.143	Full match	No results	No results	2616.7019895	3959.25159807	2371.4540462	5111.62274526	2688.98154079	2993.70313972	4501.68910073	3535.8818807	2443.31565718	3033.56266223	3036.26893215	2947.43564187	1.01249149977189	0.0179097961075	0.961598138304897	0.583333333333333	0.00921713596381704
Com_16921_pos	N-Isobutyrylguanosine	C14 H19 N5 O6	353.13271	7.694	Full match	No results	No results	3703.65189203	3096.91284849	2693.30830769	2591.83118932	5122.94132905	3565.23604555	3877.54734213	3868.88863584	3941.77972542	3182.53620925	3078.97753821	3944.73085767	0.948819076579205	-0.0757950784588	0.52959677591184	0.694444444444445	0.0879812312297897
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	3181.30760279	3105.25813433	2409.22657667	3369.81972364	5111.72746748	3018.89786953	2941.88422768	4456.15506222	3488.01483921	2327.0002217	2691.38092037	2346.66828186	1.10657623062338	0.146102839981	0.494715130871853	0.666666666666667	0.121191031426892
Com_16926_pos	4-tert-Octylphenol monoethoxylate	C16 H26 O2	250.19255	14.454	Full match	No results	No results	3827.24578233	3354.63024005	3746.68127293	3522.55464675	3225.6056341	2897.11539323	4098.70456004	2536.42212457	3583.13543962	3308.17710196	3361.90688575	3194.360966	1.02445516381551	0.034856844909	0.706870796419221	0.555555555555556	0.0358777492733188
Com_16928_pos	DEHYDROASCORBIC ACID	C6 H6 O6	174.01607	6.434	Full match	No results	No results	4102.50199811	3061.76758485	3518.39435961	4549.80038708	3321.65885636	4242.09630665	3972.76848485	5070.13454588	3621.26949851	4384.13477571	5016.17696076	4075.90636818	0.872068815341481	-0.19748611168	0.127530847469322	0.722222222222222	0.164734192934857
Com_1692_pos	CYCLOTETRAGLUCOSE	C24 H40 O20	648.20893	1.091	Full match	No results	No results	650895.283611	654974.667703	573084.517159	591947.018652	787594.817507	561382.736393	397282.897304	509710.39642	608076.733436	348667.627059	313183.481269	519180.317411	1.41681576445043	0.502652169693	0.0154943362018855	0.916666666666667	0.436345375683733
Com_1693_pos	Vilanterol	C24 H33 Cl2 N O5	485.17303	1.045	Full match	No results	No results	542766.734253	350363.917528	317122.411589	437046.899572	343323.850555	381642.740968	516035.315484	785986.483138	174498.031774	496272.834797	656151.576412	689525.052	0.714867712965306	-0.484251800558	0.322491860240898	0.777777777777778	0.300679330808815
Com_16955_pos	phenacemide	C9 H10 N2 O2	178.07391	9.946	Full match	No results	No results	2846.40814243	3133.42377764	2291.36413757	2643.64250478	3125.6616213	3976.34716727	2770.79859409	3668.4793609	3027.40687805	3688.79927354	4951.09610621	3019.86823108	0.852810040403063	-0.229703671384	0.208101934519343	0.666666666666667	0.18269263785522
Com_16960_pos	Metronidazole	C6 H9 N3 O3	171.06424	8.296	Full match	No results	No results	3996.17062729	4521.23032131	3764.27359415	4198.44563948	2919.60405106	4253.58530014	2811.65189743	3396.07991217	2871.99133109	3034.10937766	3042.88594523	3326.94074652	1.27968760214456	0.355791661909	0.0108854262324089	0.888888888888889	0.283116238395817
Com_16977_pos	2-Methylnaphthalene	C11 H10	142.07803	7.803	Full match	No results	No results	4957.66191175	3305.26390731	4728.28794586	2850.11832077	3636.15609136	2752.34690833	4451.36543128	3920.84730231	3170.39554816	4412.11070497	2899.19036482	3243.59351163	1.00598856002099	0.00861389908496	0.960965823212399	0.5	0.00933191811617503
Com_16980_pos	L-glutamic acid dianion	C5 H7 N O4	145.03731	11.062	Not the top hit	No results	No results	2525.59717746	3998.10594902	3471.93019081	3211.93434762	3311.01961486	3647.58537502	2968.0879701	3313.83778708	2876.14409598	2811.02253598	4173.10149667	2973.21010667	1.05496973345284	0.0772016093364	0.555870087024234	0.638888888888889	0.0636790218696156
Com_16984_pos	2-Ethyl-2-phenylmalonamide	C11 H14 N2 O2	206.10506	5.25	Full match	No results	No results	1871.27097306	2628.91719185	1859.3608523	2902.93367501	2192.73473311	2118.23499443	2926.1339608	2606.85885559	3244.23388912	2608.14332364	3377.26138107	2716.7068668	0.776542693129576	-0.364862850928	0.0159635999038084	0.861111111111111	0.308988133675036
Com_16989_pos	Tetrazepam	C16 H17 Cl N2 O	288.10291	3.704	Full match	No results	No results	2822.04559605	3592.0514432	2157.9820322	2796.42089	2631.18751059	2528.74384486	2168.7052365	3723.88403108	3062.36323758	1675.91177569	3352.97443543	3778.26430726	0.930544727445561	-0.103852598538	0.785452001668155	0.638888888888889	0.0530845326036488
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	1601.63053952	1580.07500357	2349.65036195	1528.11283621	1459.0423431	1625.7142913	3361.59755438	4904.30749699	3184.58980734	2862.69344085	2676.35821271	3912.66670389	0.485318242175774	-1.04299700564	0.000123390886975279	1	0.845254824596143
Com_16998_pos	(3Z,6Z,9Z)-dodecatrienol	C12 H20 O	180.15112	8.215	Full match	No results	No results	4137.60370523	5012.93926016	4227.99146756	3599.10122763	3130.38318617	3025.37931749	4408.58427723	3576.42850395	4235.57369128	4040.62249363	3280.70710829	4211.2578358	0.973907666054077	-0.0381430946951	0.699200667587488	0.583333333333333	0.0436441977983204
Com_1700_pos	Kukoamine B µØ¹ÇƤÒÒËØ	C28 H42 N4 O6	530.30963	5.768	Not the top hit	No results	Full match	648715.685226	558993.023518	508372.701384	490826.195392	597315.08426	750373.851186	481194.460707	580180.939918	535930.705429	672287.087913	461009.299158	377401.163602	1.14369123513494	0.193697617095	0.209792998797851	0.722222222222222	0.165682179959433
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	3832.53169192	4975.89773888	2618.59562857	2881.84497346	2740.31482108	4055.39709271	2841.76316607	2275.02463142	3763.84914758	2544.11347034	2794.5907101	4089.68469101	1.15268732253234	0.205001221221	0.356130359459506	0.666666666666667	0.160898353490874
Com_17017_pos	1-(tert-Butoxycarbonyl)azetidine-2-carboxylic acid	C9 H15 N O4	201.10079	7.162	Full match	No results	No results	4267.43130131	2615.62238625	2443.11672554	4734.96265226	2074.965666	2620.71564286	2876.15559976	3268.49708125	3037.71755323	3435.71812407	2160.54029192	2176.43929746	1.10626595140101	0.145698257764	0.669516224282832	0.5	0.0827694249686203
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	2293.09023484	2170.86258277	2391.95785593	3942.62917918	2511.24548753	3006.73740197	2622.50447431	1892.47741929	2822.17646266	2753.87514797	2544.73164106	2255.53630763	1.09570830956622	0.131863787029	0.493083807969756	0.472222222222222	0.0928407079043775
Com_17036_pos	loliolide	C11 H16 O3	196.10963	2.811	Full match	No results	No results	3531.28255393	2498.53348042	4428.29021131	2549.6011385	2332.2022187	2341.88435509	2103.18167269	2520.40366943	2733.56240471	3745.00377601	3342.24382948	3246.57292782	0.999481412094312	-0.000748358261349	0.926031713462133	0.555555555555556	0.0178202896665241
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	3368.53460306	4745.72223636	4449.60857951	2517.43591504	2969.0873279	2555.03495843	2980.51640132	2163.99913579	3024.96135954	3161.87183928	3162.71502226	2490.81586822	1.21316277027129	0.278773130103	0.217592705165383	0.666666666666667	0.202631986012984
Com_17057_pos	3,4-Dihydroxyphenylglycol	C8 H10 O4	170.0575	15.535	Full match	No results	No results	3321.69413746	3545.51944733	2258.75861275	2191.13327032	4302.56021068	3137.54865142	2674.30275765	3179.02027229	3171.05230546	3826.2052792	4103.06475457	3802.52535633	0.903693392101262	-0.14609472128	0.371217006339548	0.638888888888889	0.141996181311065
Com_17058_pos	Bay K8644	C16 H15 F3 N2 O4	356.09845	7.206	Full match	No results	No results	3425.04757713	2264.30262724	2304.42891716	2769.50338671	3440.98580926	3574.2756039	3216.38428525	2240.11651095	2850.85977714	3077.6924788	2327.56545635	2394.52889052	1.10376738232946	0.142436157877	0.411794737287956	0.638888888888889	0.10853099136501
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	1530.83302117	2442.40988144	2577.84030093	2085.08387422	3671.05721822	2982.4427038	2326.13335626	2297.04205978	2331.97429126	1548.48937608	1958.93318753	2049.32028742	1.22201073326838	0.289256956814	0.247200042807378	0.75	0.206356420803997
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	2651.45760222	4751.65627736	2717.77592429	3332.0479554	2290.50480897	2504.93681702	3680.85161822	3662.54285871	2365.33613698	2878.20236867	2438.75316864	4344.43657144	0.942088991718791	-0.0860647485872	0.66535749264365	0.583333333333333	0.0779879979308262
Com_17068_pos	J42942UVUN	C8 H9 N3 O2	179.06926	5.203	Full match	No results	No results	2639.52255056	2044.5281762	1681.84214985	3028.95721965	2405.12008717	2459.18539112	2225.97157281	2294.8624455	1891.72208043	2484.75705051	2536.32715984	2891.18916256	0.995415380180967	-0.00662941659316	0.899644823621252	0.5	0.0188222753415627
Com_17070_pos	Eriodictyol	C15 H12 O6	288.06239	9.544	Full match	No results	No results	2984.44963386	2750.50187059	3774.70923311	1994.32792599	2738.78562277	2820.33785781	3760.72038875	1993.92445525	3145.36955967	2781.35629303	2894.99909627	2549.71440303	0.996323032682234	-0.00531451917027	0.984544051628197	0.5	0.00594878580270866
Com_17072_pos	1-(Difluoromethyl)naphthalene	C11 H8 F2	178.06006	8.709	Full match	No results	No results	3417.98070345	4424.9027322	3409.29767039	2899.24087252	3329.10063511	4133.9245856	2057.86147511	4343.65836634	4726.50830114	4204.85536691	2835.87452989	3440.81951563	1.00022534657318	0.000325069758306	0.847565455789556	0.555555555555556	0.0337451280293628
Com_17076_pos	Glucosaminate	C6 H13 N O6	195.0739	9.403	Full match	No results	No results	2606.23685102	3257.54098782	2597.27801026	3606.45423416	3046.11812963	2475.72914487	3387.26959633	2351.64573408	3154.04617516	3576.23141473	2861.00738652	2937.54859665	0.9628639768756	-0.0545960909492	0.664759207031218	0.555555555555556	0.0468903059176262
Com_17078_pos	imiquimod	C14 H16 N4	240.13756	10.419	Full match	No results	No results	1137.41140024	1008.57212788	1789.43862195	2252.20767256	2259.98083498	2639.27022553	670.705576954	644.754961012	705.24852273	656.505852881	666.926478022	664.560754616	2.76570333208921	1.46764641163	0.00193312125789453	1	1.1293662351536
Com_17081_pos	Allantoin	C4 H6 N4 O3	158.04366	2.577	Full match	No results	No results	1823.89968799	2341.16614049	2191.27874121	1630.71762266	2944.85085172	2084.67822772	1878.20534234	2688.2752444	1750.8647467	2504.14021335	1576.95912588	1898.69831444	1.05850531992953	0.0820285201879	0.640220435762495	0.583333333333333	0.0681115185115048
Com_1708_pos	Safrole	C10 H10 O2	162.06775	10.129	Full match	Invalid mass	No results	589544.092979	673968.63663	648892.767182	576012.988609	574432.481043	700518.594099	677039.579078	645376.090841	619728.835398	678638.889019	703896.060092	671042.225154	0.941849773915107	-0.0864311281609	0.1580717185524	0.722222222222222	0.0735253764949679
Com_17092_pos	DL-Lactic Acid	C3 H6 O3	90.03146	9.563	Full match	No results	No results	2565.00505077	3707.2152853	3300.88324794	3115.22359536	3981.96211755	3657.42580722	2705.64215158	4133.57081175	3573.52641453	3347.14038473	4470.82867882	3616.98284514	0.930428521601011	-0.104032772645	0.485595577891938	0.611111111111111	0.0826733821675965
Com_170_pos	Indole-3-acrylic acid	C11 H9 N O2	187.06298	5.858	Full match	Full match	No results	6678153.70771	7108911.41693	5842268.47238	6455400.14721	6278731.84522	6311779.97331	19908464.1854	20744030.4274	20058514.8946	19212794.3931	19552635.8914	20862739.909	0.321385318222098	-1.6376240707	1.20208797243962e-09	1	1.34311204422133
Com_17105_pos	1-Methyl-1-nitrosourea	C2 H5 N3 O2	103.03843	9.511	Full match	No results	No results	3366.30011388	3570.46860824	2136.9969992	4513.46634223	3019.28898723	3466.51617956	2532.74677072	2976.50432015	3740.67632685	2483.13719652	3481.84998084	2374.94989225	1.14117065795468	0.190514557599	0.35612654298129	0.638888888888889	0.145734857804245
Com_17108_pos	7-Nitroindole	C8 H6 N2 O2	162.04257	6.06	Full match	No results	No results	3673.39143167	2889.79262729	2542.70045675	2112.18240074	4531.7733529	1620.78644069	2568.26393796	1853.59421495	3074.05953776	2953.52281275	2002.49911652	3914.57834949	1.06135139694867	0.0859023892432	0.856658942389996	0.5	0.048680025290241
Com_17115_pos	Rhizocticin B	C16 H31 N6 O7 P	450.20069	7.527	Full match	No results	No results	3422.6237161	4233.43614834	3163.02786332	3808.75517544	3226.3885679	3161.02335074	4479.81867615	3245.2052359	3279.28420825	4255.74617537	2501.94717409	2661.60628525	1.02896878327899	0.0411992146014	0.683307410927288	0.5	0.0549430574239532
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	1838.67992959	1699.77841009	2284.54558602	3389.35145157	3135.01081542	2877.44752527	3026.55406626	3037.4851899	4604.58043345	2784.62168375	4163.05959538	2887.07224939	0.742551655085591	-0.429436705413	0.0605474516462541	0.75	0.368509293329679
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	552219.484104	432493.289062	570620.493629	580093.297493	596797.36145	571179.909475	623573.261098	586962.570261	592727.274496	621954.102235	610388.506019	646016.512946	0.897268549428401	-0.156388251389	0.0663458287133356	0.944444444444444	0.133987710905647
Com_17125_pos	(2-Ethyl-2-pyrrolidinyl)methanol	C7 H15 N O	129.11513	11.087	Full match	No results	No results	1754.85774481	1164.72236822	1483.89507155	1047.05996834	1240.83152494	1034.54161003	1070.15533522	1329.03551257	1551.99723086	1378.47563091	933.975636097	1464.82187949	0.999669670690888	-0.000476643185058	0.976748310563228	0.527777777777778	0.00525734767502974
Com_17141_pos	Pseudopelletierine	C9 H15 N O	153.11515	8.136	Full match	No results	No results	2729.47806116	2949.82597228	3094.11108946	3754.37563123	3181.19918134	3351.14692621	2195.61859616	2820.60776836	3222.6830475	2582.65399712	2943.79894108	2200.57486033	1.19380006386881	0.255561236085	0.0448502540471285	0.833333333333333	0.215593652502755
Com_17148_pos	L-(-)-Serine	C3 H7 N O3	105.04236	10.15	Full match	No results	No results	2881.39919185	3005.58047903	3075.78071071	3499.7452021	3004.78574247	2277.65076044	3896.95789701	3556.30460967	4293.54529136	3317.5987463	3939.2903328	4359.92776048	0.759511521085952	-0.396856245647	0.00355618475191408	0.972222222222222	0.329007202214209
Com_17149_pos	D-(�6Ó1)-Salicin	C13 H18 O7	286.10451	7.638	Full match	No results	No results	2746.53437598	1703.37002505	3525.82675912	2343.91899854	1708.84051585	2593.97410098	2906.7784379	3128.96627115	2704.23046842	1573.57961386	2838.34689393	2666.87724057	0.924373799272422	-0.113451726682	0.574947005385633	0.638888888888889	0.109493028325535
Com_1714_pos	APP-FUBINACA	C24 H21 F N4 O2	438.14887	8.573	No match	Invalid mass	No results	746832.241694	719298.718686	768369.909159	691453.660334	744585.740254	706508.318406	708809.724519	730663.86158	727949.117069	728674.58106	738664.539951	729860.600208	1.00284701926943	0.00410154475933	0.897932660891763	0.527777777777778	0.00269115366726556
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	3008.48073423	2485.76849467	1532.32600127	1874.31190558	4111.15762995	4276.5987227	1100.62707764	1126.29620872	1195.77811725	1090.16835855	1082.08976121	1238.66137485	2.52993892197082	1.33910255566	0.00361778983407323	1	1.01629891089591
Com_17152_pos	4-[Difluoro(~2~H)methyl]biphenyl	C13 H9 D F2	205.08129	9.943	Full match	No results	No results	2754.12570984	2940.97100821	2682.26875981	3179.65202863	2797.33150578	2304.61282389	2462.6148681	2973.27574912	2564.28194697	2699.67654161	2274.01044923	2085.62352384	1.10621073438664	0.145626246779	0.158934505048461	0.75	0.121465472885225
Com_17154_pos	FLURBIPROFEN AXETIL	C19 H19 F O4	330.12631	7.498	Full match	No results	No results	1715.48639725	3412.1630263	3875.21761226	3460.01934931	3567.58289251	2770.15828989	3957.28312975	4019.25623663	3602.81805684	2801.74131206	4286.19553963	3380.89862022	0.85270605427589	-0.229879594989	0.222730415302314	0.75	0.217454331312385
Com_17157_pos	Propylparaben	C10 H12 O3	180.07834	15.945	Full match	No results	No results	2519.92673643	3480.66866894	3274.33273187	2706.88665774	2926.78508599	2157.90690251	2413.73781516	2196.85269702	3333.02523169	4180.64639783	4207.01116577	2340.3127718	0.914036264033722	-0.129676690103	0.65407154345934	0.555555555555556	0.0789230532273726
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	2114.25307723	3795.80047013	2089.63713236	1891.40601073	2860.82953868	2188.56727586	3562.41810777	2265.84456016	2549.07909351	2758.93297874	2913.03921192	3197.03856547	0.866298742865724	-0.207063471173	0.227590030338902	0.75	0.193180196409211
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	3114.69492279	2576.34331561	3337.25876812	3277.83838152	3172.341252	2095.27027328	2384.57231282	2674.12079156	2126.16299623	2495.64365058	1729.15450096	1919.01292669	1.31849244020582	0.398889299296	0.0216987127814949	0.861111111111111	0.32457659720853
Com_17166_pos	Isocyanocyclohexane	C7 H11 N	109.08891	11.464	Full match	No results	No results	3106.3103413	2886.86587561	3919.75672892	3017.80656925	4031.16845854	2609.75534896	2605.27822705	2932.80158277	3766.05812882	3137.67933522	3446.26668163	2844.79275485	1.04477617747716	0.0631939066798	0.676082028236396	0.583333333333333	0.0456746129681088
Com_17169_pos	Cypionic acid	C8 H14 O2	142.09902	12.322	Full match	No results	No results	2195.65374627	2291.79541268	3044.429142	3840.93381175	2953.14782751	2230.56365968	2619.30162074	2955.10501715	2913.02726781	3163.89705811	4220.33849871	3191.02940923	0.868529881905965	-0.20335260895	0.213033499850308	0.722222222222222	0.17880475834086
Com_1717_pos	Aniracetam	C12 H13 N O3	219.0887	6.828	Full match	No results	No results	703763.517607	670503.649948	711508.538218	769979.659613	714180.86142	694792.757486	29738.6513203	32461.8362813	32270.5680994	27997.7320416	39538.1232168	32341.791861	21.9436966771684	4.45573468027	3.48878139250048e-10	1	3.65585636544576
Com_17180_pos	7-Dehydrodesmosterol	C27 H42 O	382.3254	15.389	Full match	No results	No results	1241.13276304	1753.2701847	3274.17267835	3076.82753646	4225.72850625	1719.13461256	2034.16135393	2999.54080507	3326.09047188	1005.46504895	2619.12865849	3548.37017196	0.98438846132948	-0.0227003477783	0.916880084732825	0.527777777777778	0.057788034937121
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	2101.5982101	2430.19500707	2774.16052162	2967.31891169	2826.95069513	2926.05616322	3444.82839225	2476.03911465	3834.08041431	3188.90574225	2374.74334055	2547.64738049	0.897014457203648	-0.156796857605	0.337960780981746	0.638888888888889	0.117318609152204
Com_17188_pos	butyl acrylate	C7 H12 O2	128.08332	15.477	Full match	No results	No results	4222.09493945	2935.9634699	4030.61465365	3162.20763136	2977.61032539	3369.43913271	2176.4472799	3977.7646013	3322.98719549	3008.35962516	2306.61384706	2729.88699887	1.18124984657311	0.240314141949	0.147548733112216	0.75	0.210502798646283
Com_17189_pos	Benzidine	C12 H12 N2	184.1	7.52	Full match	No results	No results	2380.57334035	3941.96450336	3639.83867167	3380.26119683	3097.05341517	2263.49599842	3407.56644859	2016.54960627	2031.38837807	2555.9646862	3497.49653055	3230.43226175	1.11731540314416	0.160036496763	0.423312859981322	0.638888888888889	0.137377940788842
Com_17192_pos	Butopyronoxyl	C12 H18 O4	226.11988	10.441	Full match	No results	No results	2105.18918635	2558.84178037	2728.13453641	3925.90015662	2940.35144973	3564.13954147	2583.16805861	3847.80409516	2944.32133389	2097.38582159	2911.98723266	3327.80106995	1.00621534173004	0.00893909162446	0.983092032975605	0.5	0.0234266874809324
Com_17201_pos	Phloretin	C15 H14 O5	274.08295	9.422	Full match	No results	No results	2627.18896199	2162.78479703	3373.45864799	2394.27859824	2721.92067045	3284.15753607	3034.82714664	2925.10016125	2191.83667814	2151.9067514	3151.29111492	2963.1919864	1.00887038667382	0.0127408379584	0.937599206366981	0.472222222222222	0.0150420746180427
Com_17202_pos	3'-Hydroxycotinine, Cis-	C10 H12 N2 O2	192.08951	9.579	Full match	No results	No results	1609.27179653	1891.52474515	1891.08469518	2708.98469067	1715.75608474	2254.94522752	2521.22582722	2196.18443678	1988.63662529	2732.16581888	3109.03482019	3398.63461667	0.757033516866451	-0.40157091945	0.0356274214520316	0.861111111111111	0.327298499509681
Com_17216_pos	(Z)-3-butylidenephthalide	C12 H12 O2	188.08323	10.197	Full match	No results	No results	3460.55256413	3280.19566642	3299.29625854	3766.52376879	3057.14086385	3705.97112586	3171.96260764	4062.78767766	2684.89779317	2127.78179883	2987.06231566	2251.23257738	1.18998078014552	0.250938272178	0.104220855849677	0.805555555555556	0.231717692603671
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	4063.37518773	1509.6030659	2269.54705585	1461.75083952	993.107069124	2322.05344391	1005.96271543	1834.71045412	1550.58467487	1113.52186839	978.637091376	995.279891705	1.68738447020688	0.754788728851	0.0827948094052651	0.75	0.534903745581649
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	3261.92300832	3638.92920186	3388.5830934	3970.68341539	3119.91003251	2117.73527227	2570.10888236	3314.96948915	2459.3010607	3415.12638841	2410.92023445	3612.23292153	1.09644817737364	0.132837625953	0.468450385032467	0.611111111111111	0.103793549448969
Com_17226_pos	.EPSILON.-VINIFERIN	C28 H22 O6	454.14111	7.446	Full match	No results	No results	3206.57809319	3354.59952748	2966.42823049	2077.38318871	1919.54342342	1839.89667716	4055.73776491	2201.52675204	1838.42022691	2061.83646384	3488.2946291	2003.43760055	0.981799496184258	-0.02649966851	0.992392844432498	0.472222222222222	0.00217289618395447
Com_17230_pos	8-Nitroguanine	C5 H4 N6 O3	196.03423	9.906	Full match	No results	No results	1595.95251432	1845.56587818	1519.8681279	1571.86326671	1357.24441107	1235.72131464	1599.90302276	1647.55858099	1941.96479184	3805.10076959	2038.41484551	1544.85780259	0.725581234261996	-0.462790951021	0.109834587363367	0.861111111111111	0.325529373277905
Com_17234_pos	caroxazone	C10 H10 N2 O3	206.0688	3.013	Full match	No results	No results	2329.04747255	1934.82973919	1889.03962295	1801.69943324	1462.94740389	1635.14944529	2322.27563527	1407.76737197	1651.89143943	1333.47711731	2226.73773006	2339.76904126	0.979683843529266	-0.0296118466412	0.97668257106276	0.5	0.0047524730233924
Com_17235_pos	tetrahydroisoquinoline	C9 H11 N	133.08874	8.33	Full match	No results	No results	2265.39546375	3338.65970848	2242.99650899	1881.45185343	1758.86427845	1701.87339599	2444.46951558	1643.87205044	2761.14380586	2052.69805224	3364.86098461	1890.10711306	0.93163099856562	-0.102169451117	0.64935257252756	0.611111111111111	0.0821331631140369
Com_17239_pos	ZMVR DZ	C7 H9 N3 O	151.0743	2.735	Full match	No results	No results	3807.00637184	3858.37166664	2309.31180059	1983.29052418	1891.08345406	2771.62474567	2765.44494574	2033.96101984	2956.43776329	2063.2332054	3316.88992113	3219.17932496	1.01623601401612	0.0232354972957	0.968225804437193	0.527777777777778	0.0112537227153763
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	2440.41629061	2080.4786284	3163.12903426	2730.55884749	2634.63640867	3807.23315561	2838.52109177	2354.83526755	1992.35210815	2046.26821819	2451.40328996	2639.32203466	1.17690449420378	0.234997250428	0.173173049225041	0.722222222222222	0.18024109641987
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	3078.27859116	2766.70334743	1929.79566202	2693.96955183	1941.06586774	1970.05225434	2824.37195704	2087.48280859	1509.71955785	2539.59508498	1381.29892855	2732.20511147	1.099825959798	0.137275244839	0.474626049059684	0.583333333333333	0.135914180207311
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	2205.50943785	2438.83966465	2386.87686729	2517.38314465	2687.83950006	1591.8133584	2070.6446465	3227.29572627	3281.33731995	3074.27821085	1931.38180319	2595.48005785	0.854629477067356	-0.226629016945	0.248951643076404	0.694444444444444	0.175988903881606
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	2003.41680486	3217.24379505	1285.40810017	1580.54785987	3839.63773996	2969.71272759	1729.66550496	1421.23044734	912.661507098	1262.19250291	1547.30591015	1002.24278359	1.89147963500538	0.919515243406	0.0205854932934413	0.888888888888889	0.694440594499648
Com_17263_pos	Phenylhydrazine	C6 H8 N2	108.06857	11.42	Full match	No results	No results	3436.87457052	2972.61974148	3367.92783164	2091.36865736	1970.15628176	2829.38498618	3420.83475017	2806.4451714	2780.55845898	2650.63660793	2214.19727217	2177.53515613	1.03851194169078	0.0545178056087	0.825554587835655	0.583333333333333	0.0321241356006528
Com_17269_pos	.Alpha.-Fluorouridopropionic Acid	C4 H7 F N2 O3	150.04365	10.167	Full match	No results	No results	3557.22149034	2398.28733931	3680.88693327	2673.85526177	2388.88192207	3629.05794222	3059.93868394	2778.36749216	3835.57301865	3040.83799302	2737.36955161	3304.08987271	0.977181611585267	-0.0333013793832	0.736765266665986	0.416666666666667	0.0411458747012228
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	2917.54754883	2897.03348971	2713.87871866	2301.48363741	2050.58166658	3550.29246845	3088.28681157	2471.12581423	2638.52007136	3179.93443081	2726.67687152	3442.54933316	0.936384004926164	-0.0948278039774	0.450993658279545	0.611111111111111	0.0885206089426362
Com_17272_pos	N(4)-phosphoagmatine	C5 H15 N4 O3 P	210.08864	6.068	Full match	No results	No results	3296.76146118	3477.04928594	3399.88617166	3662.28673336	3143.43037532	2006.52679558	2122.38956991	2300.87313868	2282.82308298	2610.42629085	2845.58537461	3466.82909496	1.21479493552438	0.28071279904	0.133660243184859	0.75	0.225192021228366
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	2505.32713561	2038.77649818	2141.00326094	2246.61714063	2286.2799549	1429.47336051	3213.46208909	2453.67381367	3864.2428673	2215.68733575	2746.47600975	2166.45520137	0.759152424227437	-0.397538512805	0.0531372693440312	0.805555555555556	0.317098640352879
Com_17275_pos	(E,Z)-Gloxazone	C8 H16 N6 O S2	276.08352	8.181	Full match	No results	No results	1446.16692066	1751.16773757	1865.10788078	1567.93343797	1515.35052514	1444.50627478	1656.32112581	1690.47991028	1571.17670834	1656.67198532	2614.19889783	1482.46284769	0.898692986248661	-0.154099752079	0.353727849901814	0.666666666666667	0.109397889321504
Com_17286_pos	Diosgenin	C27 H42 O3	414.31206	11.313	Full match	No results	No results	2048.28232486	3003.64565592	2759.52577955	2055.78970334	2981.72759153	1572.42905329	1694.66803647	3249.50639544	1696.80467545	2567.9452266	1709.23293746	3709.22201696	0.985918244421704	-0.0204600763344	0.947657112935832	0.5	0.0143998929812994
Com_1728_pos	Ethyl N-acetyl-L-tyrosinate	C13 H17 N O4	251.11495	7.991	Full match	Invalid mass	No results	247604.306488	317866.371307	271868.301244	345420.846472	324841.487169	326868.388734	625843.374094	607237.282746	644571.686485	665480.826594	754285.790447	680900.787458	0.461116706975951	-1.1167961571	1.15054786499624e-06	1	0.919819762773215
Com_1729_pos	Istamycin AO	C13 H27 N3 O7	337.18444	9.274	Full match	No results	No results	647969.951768	698317.185842	303547.256197	354543.344887	638564.593693	726675.287318	40041.1450152	41255.3035219	41543.4085125	38582.84288	38894.9083412	40358.2944252	14.0006439446545	3.8074212788	1.31097311217162e-05	1	3.05477236232241
Com_17313_pos	D-ribosylnicotinate	C11 H13 N O6	255.07315	9.858	Full match	No results	No results	1850.05380902	1648.18591064	2794.29951724	1612.12264439	1993.43501907	1509.26212789	3689.41240068	2217.93840212	2325.69467874	2533.8099967	2894.78546109	3014.16151545	0.684066572459316	-0.54779136176	0.00918442746901732	0.916666666666667	0.45697004082178
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	3145.14712996	3138.15992332	2975.14888051	3383.78697863	3588.10445737	2286.80999893	2729.06356269	2493.09621694	2311.30831321	2784.62733498	2060.800959	2916.17836647	1.21066144934904	0.27579548466	0.04790543408515	0.861111111111111	0.222806212879122
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	2116.92365751	3389.66780074	3100.73931826	2341.76471582	1306.46189641	2403.90599003	3497.50471505	2169.31777508	2733.97747639	2503.82659791	3408.14015752	3526.00230018	0.821775502591244	-0.283183770973	0.201558420577321	0.777777777777778	0.263637830668227
Com_17327_pos	1,2-Dimethylimidazole	C5 H8 N2	96.0686	10.59	Full match	No results	No results	2143.56029999	2050.84056792	2521.26462901	2466.85404961	2652.91244491	1820.56359888	2000.32930887	2249.30574983	2530.48768095	2178.16774431	2291.55170885	2391.50226431	1.00107402413641	0.00154865779626	0.945178021309586	0.5	0.00667383523781715
Com_17330_pos	Triethylphosphate	C6 H15 O4 P	182.07037	14.456	Full match	No results	No results	2503.51218622	3645.44578356	2619.084622	2604.96948537	2464.15598032	3420.84893135	2401.59804498	2645.51771897	2547.3048305	2444.4506014	3000.13335552	2565.03384479	1.10599682919692	0.145347249489	0.277477812654585	0.666666666666667	0.107290411831753
Com_17333_pos	(2R)-2,3-Dihydroxypropanoate	C3 H5 O4	105.01899	2.863	Full match	No results	No results	1271.35929025	1847.23514089	2186.36149787	1569.66267611	1957.80382093	1853.62546213	1975.1544715	2503.24792198	2979.57640472	1484.73225519	3185.33270408	1660.79982597	0.774977816197265	-0.367773081172	0.163308692603608	0.722222222222222	0.272106397209667
Com_17335_pos	3-ureidopropionate	C4 H7 N2 O3	131.04661	7.778	Full match	No results	No results	1681.68150046	1610.58698353	1954.04214683	2819.31497822	3478.72797943	1549.1291179	2030.63133763	2167.26127459	3490.47350387	2762.34433509	2129.32507467	2694.37228933	0.857217043357808	-0.222267560641	0.282361446816822	0.722222222222222	0.218160659967879
Com_17338_pos	7-Cyano-7-deazaguanine	C7 H5 N5 O	175.0492	6.438	Full match	No results	No results	1409.11857969	3613.66626253	1895.99453335	2307.95217996	1477.07676228	1905.10656082	2372.35961378	1453.50079422	2888.51825483	2685.8204213	1627.38143502	1910.82022741	0.974534266298901	-0.0372151808764	0.799480412738544	0.611111111111111	0.0567088390788445
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	2264.27603369	2740.08710209	2110.87379517	1841.97071515	2830.32159772	2383.75592054	1844.24329305	2894.55169436	1694.94399784	2071.5970446	1490.60821736	2010.15564932	1.18034043415346	0.239203022155	0.15216597734713	0.75	0.209547558690983
Com_17358_pos	Clindamycin	C18 H33 Cl N2 O5 S	424.18065	6.232	Full match	No results	No results	3458.81437777	1639.37067385	1991.12317766	2072.23158891	2652.44001526	2677.4862432	2186.07487859	2817.14135922	2643.04062194	1539.17974844	1942.06059776	2431.95360636	1.06873547293625	0.0959048099258	0.698188503162564	0.583333333333333	0.0678801915960409
Com_17361_pos	Acridine	C13 H9 N	179.07302	5.895	Full match	No results	No results	2341.32678834	2203.9691386	2243.01685238	1475.05912824	2819.61713939	2173.28967172	1606.81356826	1585.79150363	2491.60470059	1948.77009247	3056.32462485	2189.78223509	1.02928716933407	0.0416455478049	0.780001978782453	0.555555555555556	0.0469383781237369
Com_17369_pos	N-1-¡ì-D-ribofuranosyldamirone C	C15 H16 N2 O6	320.09964	5.454	Full match	No results	No results	2041.66546171	1180.55380751	1491.5809487	2206.78635992	2058.45664324	1061.18664356	1492.76953128	2348.96882692	1404.62643979	1057.9142173	2070.73743204	1196.25547837	1.04899640743471	0.0690097370334	0.790519857355819	0.5	0.0615066104584373
Com_17374_pos	.alpha.-Aminoisobutyronitrile	C4 H8 N2	84.06902	10.218	Full match	No results	No results	1890.40306185	2259.63072499	2048.17087661	1700.57816021	1948.54287326	1499.06165438	2115.13064398	2857.75343128	2087.67778114	1664.31757524	2118.68808232	1671.07542407	0.906648907802247	-0.141384107565	0.395072851751849	0.638888888888889	0.107025434692892
Com_1737_pos	microcin SF608	C32 H44 N6 O6	608.32921	13.827	Full match	No results	No results	24335.1759618	17335.753061	24805.0404136	21295.6167501	30722.1006492	19661.7834532	23154.5453372	26144.5298784	32604.9323815	24271.9615261	35343.3715792	22792.756953	0.840811311280583	-0.250146017145	0.147355372203882	0.722222222222222	0.207502898677903
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	3007.08869544	3054.82249445	1555.85362896	1500.74658036	2373.47145324	1989.79609706	2216.13257932	2251.25338388	1888.09986349	2804.17029035	2805.14186379	2797.20890241	0.913275481859888	-0.130877992218	0.433233340377544	0.555555555555556	0.142950517920903
Com_17399_pos	methylxanthine	C6 H6 N4 O2	166.04841	10.138	Full match	No results	No results	2119.03728118	2079.42846959	1931.31579953	2081.77797491	2336.56496728	2269.91588316	1976.49267889	2030.04401447	2078.88955891	1754.26917021	3143.93452543	1784.17674071	1.0039344022239	0.00566500566513	0.813116903824773	0.75	0.0268172540972634
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	2864.36479956	2890.8107102	2306.90041877	2064.08005644	2330.87701057	2648.53136819	1535.36372124	2190.7938182	2536.23324138	1915.18925177	2341.15137283	1333.04984875	1.27453958521342	0.349976181916	0.0575124695190199	0.805555555555556	0.307816084657296
Com_17412_pos	Medazepam	C16 H15 Cl N2	270.0924	5.051	Full match	No results	No results	1168.1242212	1018.55889727	1021.58377799	1037.03721906	1278.57496189	1128.51722333	1035.00920905	1510.02645736	1002.52209962	2326.92610446	1368.88209758	1341.75488706	0.774875090636015	-0.367964327267	0.147138878464347	0.722222222222222	0.257314594156429
Com_17415_pos	TOLMETIN	C15 H15 N O3	257.10429	8.952	Full match	No results	No results	2431.52060762	2425.16364082	3049.46457114	2068.90684471	3097.61767023	2499.3210948	2419.22127779	2949.15541766	2630.84802951	1685.87089102	1981.51063051	2796.56480203	1.07666530231027	0.106569836008	0.465208681401417	0.361111111111111	0.0993976429232952
Com_17416_pos	Ozagrel	C13 H12 N2 O2	228.08926	7.982	Full match	No results	No results	1973.32007784	2096.90999704	2685.80991165	2602.17039713	2279.43989248	2862.42579901	2883.52896972	2237.25688076	2273.56776516	2255.86436025	1705.11342845	2107.30732468	1.07706047581101	0.107099257963	0.419991256968433	0.611111111111111	0.0912184610279819
Com_17428_pos	5-Aminopentanamide	C5 H12 N2 O	116.09466	9.742	Full match	No results	No results	1421.39782717	2565.38911017	1427.51500077	1320.81574858	1942.76877995	1371.64343825	1906.78687676	1410.41279323	1390.96859312	1401.3004385	2310.42054452	1591.36031856	1.0038237324874	0.00550595993405	0.952108633052049	0.527777777777778	0.011381064444877
Com_17439_pos	Di-2,3-dihydro-1H-inden-2-ylsilane	C18 H20 Si	264.13307	9.001	Full match	No results	No results	1466.35801898	2483.78600519	1645.3823533	1855.30441025	1573.13482764	1744.88415184	2295.92823651	2042.40306903	2889.16161396	2491.03749152	1776.74336697	1754.89103067	0.812733269563691	-0.299146142115	0.0909594852412943	0.833333333333333	0.243740156745224
Com_17440_pos	4,4'-Methylenebis(2,6-di-tert-butylphenol)	C29 H44 O2	424.33342	15.608	Full match	No results	No results	2094.27227045	1420.21744182	1562.9286493	2347.78586092	1833.3945867	2388.90394616	1564.6961124	1095.39235301	1757.23101554	1424.63235335	2434.46274988	1980.61418902	1.13556303807815	0.183407796048	0.352651379661247	0.611111111111111	0.165135052936943
Com_17441_pos	(Z)-3-(5-Phenylpentylidene)-4-tridecyloxetan-2-one	C27 H42 O2	398.31731	15.215	Full match	No results	No results	907.462775044	993.163294075	1343.32204622	1514.52451561	1064.27594644	920.333170883	1140.35597797	1632.52932064	1381.30743935	1209.03203481	970.652259217	1667.27299363	0.842764068500517	-0.246799289158	0.190084796810414	0.75	0.203371254009837
Com_17443_pos	(5-Hexen-1-yloxy)benzene	C12 H16 O	176.12012	7.417	Full match	No results	No results	1933.71758631	2880.75314571	2514.4154345	1842.87457544	2439.14346484	1610.79527141	1733.58137229	1944.62364112	1731.61538736	2209.75147315	2354.03844287	2096.92929387	1.09536937905687	0.131417455645	0.477487666935916	0.611111111111111	0.0918175915722002
Com_1744_pos	Dihydroxyindole	C8 H7 N O2	149.0475	0.652	Full match	No results	No results	585921.766997	430278.894316	595038.943416	586403.888398	346283.810721	395378.084327	645234.889604	659068.879764	676016.509086	712246.045834	712619.5335	702653.121165	0.715535687556129	-0.482904371295	0.0136313341321818	1	0.421819163214483
Com_17453_pos	1-Phenyl-1-propanethiol	C9 H12 S	152.06652	5.995	Full match	No results	No results	1452.56798749	1541.88030862	1643.18591497	1429.54778145	2200.8483967	2094.95656695	2135.91851739	2296.61928301	1989.58248323	1490.806882	1334.00163738	1727.16004658	0.944314111013159	-0.0826612659959	0.651234078957855	0.583333333333333	0.0652931287035183
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	752.073200972	1267.36877999	1047.64480994	1200.66107138	768.049713683	1226.0006605	1260.09695846	1307.65515157	1327.2055325	1810.79097288	1597.44408271	1845.77887092	0.68442646140194	-0.547032556282	0.00971452944562781	0.972222222222222	0.459851329334989
Com_17462_pos	butanethiol	C4 H10 S	90.04991	8.888	Full match	No results	No results	1895.8869547	1403.31219086	1546.92749579	2055.142117	1412.60811972	1238.78527206	1787.59440725	2084.13672017	1936.61835933	1556.84101565	1540.9125768	1685.63320672	0.901897657972161	-0.148964360645	0.258161820043397	0.722222222222222	0.133922770431099
Com_17464_pos	7-Hydroxy-3-(4-methoxyphenyl)-4-propylcoumarin	C19 H18 O4	310.11937	7.862	Full match	No results	No results	1390.38139998	1389.36037628	1817.17050186	2144.27870215	991.69117942	1941.23634794	1882.18193896	1713.95935044	1937.67427297	2163.75421462	1046.56057985	1317.72694925	0.961464490435049	-0.0566945190895	0.799286644834171	0.527777777777778	0.049969061671443
Com_17472_pos	clavulanic acid	C8 H9 N O5	199.04758	8.295	Full match	No results	No results	2467.99506903	2192.68747171	1911.54317543	1279.5108131	2246.25032574	2298.88011024	1575.13257949	1488.28320455	2017.51355274	1264.2972438	1562.43007206	1838.63314494	1.27195755746234	0.347050531738	0.0844314254605081	0.833333333333333	0.271936414946743
Com_17475_pos	3-(4-Methoxyphenyl)-4-(phenylsulfanyl)butanal	C17 H18 O2 S	286.1021	7.636	Full match	No results	No results	1855.32107493	2165.92410527	1212.26384608	2314.33925009	1232.26519907	1559.2657321	1589.83144113	1749.30998137	1637.97631638	1877.3590865	1930.17959642	1609.90659367	0.994691089192699	-0.00767954238206	0.783053428052105	0.444444444444444	0.0407840617376252
Com_17476_pos	DL-Glutamine	C5 H10 N2 O3	146.06903	2.988	Full match	No results	No results	666.186986588	849.207338745	1284.70387272	698.569921045	1140.84336197	654.188332094	2576.21626333	1771.99444079	2407.14437726	1507.10353024	1878.32911264	1793.89410939	0.443556006515091	-1.17281181399	0.000286576073074877	1	0.982673005639132
Com_17485_pos	Ibuprofen	C13 H18 O2	206.13037	15.602	Full match	No results	No results	2035.61689737	1762.81686088	1782.2479872	2181.17684095	2282.26662272	1285.72943973	1738.32105481	1280.04133257	1511.42287346	1803.29314646	1392.51115475	1895.86412145	1.17756162650138	0.235802563805	0.173794057101699	0.75	0.185370589725882
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	571494.141809	575812.850976	563817.401906	561142.303861	759624.340229	605045.426173	14534.6842139	17788.6650566	15960.2746486	11015.5202772	15621.6539383	18301.5652985	39.0135621005147	5.28590382332	4.30217419659131e-11	1	4.33858904171008
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	1582.69506732	1146.18114425	1838.35276724	1711.20382857	1351.16228563	1748.46216324	1914.48336508	2436.4072917	1582.42432785	1933.72675461	1380.62820295	2193.11198606	0.819704222584066	-0.286824665143	0.116101238478602	0.777777777777778	0.22957900752356
Com_1749_pos	Heptanophenone	C13 H18 O	208.14578	10.348	No match	Invalid mass	No results	550235.639769	455153.65494	615623.945166	611351.284212	602339.866406	567585.928976	561911.984767	552998.409775	572236.620517	566957.116818	524939.634291	561493.135641	1.0184860755846	0.0264262563741	0.789293711376053	0.666666666666667	0.0161335410176696
Com_17502_pos	N-Methylanthranilamide	C8 H10 N2 O	150.07912	9.702	Full match	No results	No results	1374.98621241	1739.12203981	1780.23432262	2280.04007837	2012.0720368	1864.16255743	1520.42242921	1980.09610338	1435.2747013	1828.8075898	1299.21075864	1311.88197134	1.1786453113236	0.237129634704	0.125681735087696	0.75	0.195889170825362
Com_17503_pos	1-Ethyl-1-nitrosourea	C3 H7 N3 O2	117.05337	9.951	Full match	No results	No results	1076.73004262	1216.89490317	1496.1024713	969.412974502	1017.81993654	996.352297145	1114.03852486	1011.78752266	977.697722257	1221.01323334	1702.7246914	982.346399987	0.966289774543562	-0.0494722002294	0.818847120352188	0.527777777777778	0.0306207602945846
Com_17506_pos	thymine glycol	C5 H8 N2 O4	160.04875	10.776	Full match	No results	No results	1328.97498447	1971.99545056	993.284488146	1046.47006615	1668.94464747	808.823853976	1518.73534946	1518.18480995	1093.53440486	1205.68319055	1051.5587775	2026.04360726	0.929253026723771	-0.105856612707	0.59487929016771	0.638888888888889	0.11161363858199
Com_17512_pos	L-(-)-Asparagine	C4 H8 N2 O3	132.05336	11.993	Full match	No results	No results	1370.36667216	1907.99035092	2000.79508186	1370.3754849	1169.33009833	1054.16712887	1603.17722295	2136.50081385	1123.12088241	1443.12125435	1136.58162977	1087.4132391	1.04022428979694	0.0568946311456	0.785905357371439	0.527777777777778	0.0521881614992624
Com_17518_pos	Diethyl diallylmalonate	C13 H20 O4	240.13509	10.416	Full match	No results	No results	1021.84090759	1924.51672603	1023.98000248	825.98656177	1423.12143632	896.015952685	1019.70148657	1019.63497579	1330.65181923	992.771376661	958.00826103	889.247317249	1.1458042075354	0.196360540648	0.507490909284082	0.638888888888889	0.117128060715869
Com_17520_pos	guaiazulene	C15 H18	198.14047	14.734	Full match	No results	No results	1261.53445772	1231.35703628	1187.9056968	1073.11666176	1112.09289144	1046.70838575	1138.26698513	1006.5481057	1104.12939472	1133.38508961	1065.34582513	1036.98664561	1.06601008361271	0.0922210849163	0.128304498295676	0.75	0.0739776963603651
Com_1752_pos	Eugenol	C10 H12 O2	164.08342	8.892	Full match	Invalid mass	No results	697174.831737	692809.474405	705645.674502	643751.44692	649663.932694	627051.483237	643709.400948	645192.52825	621122.959408	665060.838932	599043.030315	663083.299647	1.04661842590778	0.0657355631975	0.114833715612893	0.75	0.053450923088614
Com_17530_pos	3-hydroxy-quinazoline-2,4-dione	C8 H6 N2 O3	178.03746	2.78	Full match	No results	No results	672.929135376	1424.073071	660.490558353	703.873352241	1120.64886579	1081.74158491	697.130884345	861.743833714	734.57672883	1282.85919546	1020.19224417	1074.03435951	0.998804226466593	-0.00172616880597	0.891345835296144	0.527777777777778	0.034141037819353
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	937.714160377	1336.57998373	1865.3245271	1507.49590526	962.158146537	702.410588331	891.035559594	641.430408356	1378.00713496	811.922128646	846.044266135	985.126319619	1.31657453100584	0.396789194357	0.197689977540646	0.722222222222222	0.294742593722565
Com_17541_pos	Tremetone	C13 H14 O2	202.09886	7.601	Full match	No results	No results	782.689560628	834.646672151	782.726739872	942.879284355	762.205472639	772.854648625	818.479965639	785.199652009	805.15845205	1689.19606158	772.985456356	801.729352428	0.859900980954868	-0.21775755427	0.44037058005835	0.666666666666667	0.129102506980558
Com_1758_pos	chaetominedione	C17 H12 N2 O4	308.0785	10.927	Full match	Invalid mass	No results	568338.934247	554279.376354	557993.197788	522782.351081	549547.714362	643318.333603	602762.739149	679373.617715	768640.091139	694584.48947	617589.081783	667125.872228	0.842728523949555	-0.246860137776	0.00427828023054028	0.944444444444444	0.200869321538374
Com_1760_pos	Bevenopran	C20 H26 N4 O4	386.19655	11.892	Full match	No results	No results	650086.412107	609540.171789	632496.047756	687711.112655	649892.506368	726852.73506	736150.371582	642291.521705	683726.452923	669705.642417	677778.023864	585942.020859	0.990235482561703	-0.0141564493657	0.825543424486023	0.555555555555556	0.0107449220284227
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	481637.532286	508246.574232	565599.066072	549073.658132	517249.864052	510761.105708	541099.521572	604256.841711	554058.0542	598637.38727	630010.053014	658359.039688	0.873452361016783	-0.19519907566	0.00641833276392122	0.916666666666667	0.158828307085687
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	245570.112589	283851.096257	317117.921912	282039.40133	304983.066859	375391.856186	530261.37701	505524.405613	574545.664163	460635.018019	655842.208439	741076.026785	0.521630218881808	-0.938900645242	4.50481902381664e-05	1	0.763791010939656
Com_1772_pos	4-Methoxybenzaldehyde	C8 H8 O2	136.05224	7.328	Not the top hit	Full match	No results	494419.906238	474533.383008	494417.923389	474875.788474	428415.73792	488818.204556	443200.478601	474507.784233	486038.222621	355908.740408	398522.530955	435050.026705	1.10113001323228	0.138984821647	0.0951560048514193	0.833333333333333	0.119370348136229
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	710753.007945	543409.724332	606940.357902	476287.149144	593166.894647	547151.087197	577347.993495	652831.474966	658913.085016	684017.534936	620637.327708	520993.015325	0.936191447382844	-0.0951245095798	0.337688185131353	0.666666666666667	0.081997251351652
Com_1777_pos	4-iodophenetole	C8 H9 I O	247.9687	0.873	Full match	No results	No results	749155.663532	396384.034305	398236.147601	477825.406702	449429.880006	297079.704838	477714.338285	420405.416513	476789.359444	483522.995243	368072.144869	349554.866456	1.07455252661811	0.103736006767	0.782888497413746	0.5	0.0477802513884233
Com_1780_pos	Linoleic acid	C18 H32 O2	280.23906	14.429	Full match	No results	No results	163981.138923	169675.358007	147945.574934	128386.048662	130380.347248	147759.795845	303954.531767	313228.954629	390548.1953	317527.898404	299446.816664	352280.118562	0.449233344149821	-1.15446307976	1.81934180915225e-07	1	0.946776483414795
Com_1784_pos	beta-Ionone	C13 H20 O	192.15103	11.695	Full match	No results	No results	452214.938365	538778.468694	547806.399509	564225.039722	339542.677984	499477.208256	608071.30253	543070.027199	588907.124945	599734.81289	625435.425219	609214.439158	0.82308008680873	-0.280895281227	0.0436651554418302	0.944444444444444	0.24561412333156
Com_1786_pos	Isatin	C8 H5 N O2	147.03174	1.004	Full match	No results	No results	557032.762697	585178.48822	613993.703929	619480.251189	537354.032175	502593.947248	424477.251007	549715.596458	640581.472787	533837.073877	535291.084192	652286.460121	1.02381287405536	0.0339520528944	0.680860771075464	0.555555555555556	0.0363175145749822
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	489312.481674	494070.251328	450863.78352	509949.800053	406462.074815	452814.939175	523079.152703	430326.554931	550155.086146	519020.379303	481375.338473	559965.506805	0.914995001101456	-0.128164233355	0.124979577493155	0.777777777777778	0.103901869596469
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	16899794.4166	12129304.3194	15304649.0487	13724566.954	12351521.0022	14464542.2288	8876025.61531	14602557.5674	14113408.4927	8377120.37449	17700776.5245	14196972.7216	1.08999356795777	0.124319621697	0.417342392725886	0.444444444444444	0.137297652704262
Com_1791_pos	Propiolic acid	C3 H2 O2	70.00527	1.052	Full match	No results	No results	598330.168195	328624.657438	614962.915153	493673.091703	597447.932681	709503.668119	589406.591573	708816.797792	532876.498922	554969.588742	696600.14603	588408.804952	0.910506952884687	-0.135258060822	0.370452783166259	0.5	0.136938565902796
Com_1792_pos	995	C12 H19 N O2	209.141	10.3	Full match	Invalid mass	No results	455290.930831	692365.653491	586182.409597	658283.25355	562956.107716	661367.515808	623874.37664	550195.375375	650572.956017	206235.235097	648016.240715	730060.344864	1.06086656203174	0.0852432025281	0.567737642174991	0.444444444444444	0.148088334748162
Com_1796_pos	Erucamide	C22 H43 N O	337.33316	15.316	No results	Full match	No results	486563.654344	676436.448413	559300.816006	601192.789084	572200.927522	565362.34729	641950.230748	586637.423467	651544.43755	535949.311034	578429.016252	588463.881262	0.965973153186349	-0.0499450013782	0.498413325041578	0.638888888888889	0.0442946230354247
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	675233.748103	693286.578767	562998.831167	572381.361435	675250.765649	585762.607972	621848.737543	476185.932227	691457.828061	602293.527997	550950.643796	560503.234857	1.07469485269259	0.103927081209	0.275953745532864	0.694444444444444	0.0889285401422559
Com_1809_pos	Cyclothialidine	C26 H35 N5 O12 S	641.20055	15.638	Full match	No results	No results	222860.141984	320016.752684	286342.44039	435357.619056	400410.400613	295058.249167	277541.587212	190986.158752	384926.404259	319052.868572	290295.095867	312763.251938	1.10389943437974	0.142608748085	0.501337496146394	0.638888888888889	0.113652924852079
Com_1814_pos	Stearoylethanolamide	C20 H41 N O2	327.31252	14.296	Full match	Invalid mass	No results	494880.304224	496357.752264	483316.453658	509827.918944	518710.378668	381613.164363	525127.262859	439827.546387	563570.933815	552167.815757	423531.096173	607041.924647	0.927180586517482	-0.109077735648	0.358249330241017	0.722222222222222	0.0856830350883099
Com_1816_pos	Olaquindox [BAN:INN]	C12 H13 N3 O4	263.08991	1.107	Full match	No results	No results	688742.680162	598452.73693	606005.777636	476164.533744	533740.677941	667249.562197	596654.102405	560950.325764	719307.938324	542845.456454	404207.564248	590438.129586	1.04567487441438	0.0644343525571	0.605338175277573	0.611111111111111	0.0602933378853108
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	520172.213453	519002.980687	534154.361557	531374.18114	520927.049833	416033.458109	421494.082947	518974.716028	475754.038904	504422.732495	510886.469189	523292.769711	1.02938903018292	0.0417883134731	0.598224999757024	0.75	0.0331562205903187
Com_1824_pos	Sinapinic acid	C11 H12 O5	224.06792	7.39	Full match	Full match	Full match	632234.552098	616397.897875	591722.635508	581682.292772	566579.157546	598533.5093	632079.704526	586719.007476	556493.799053	551686.63716	542005.256167	596213.694919	1.03519335469525	0.0499002612578	0.249780459600565	0.722222222222222	0.0417893441287249
Com_1832_pos	(2E)-3-(Carbamimidoylsulfanyl)acrylic acid	C4 H6 N2 O2 S	146.01438	1.323	Full match	No results	No results	586972.503828	578484.958611	626574.69427	610308.430992	603835.228186	634461.0618	37752.9173951	37257.7547475	35303.001905	32380.7540393	36851.7525992	40682.6292436	16.5311562953509	4.04711573441	7.14765775483007e-12	1	3.31746066912564
Com_1833_pos	Botrydial	C17 H26 O5	310.17677	12.186	Full match	Invalid mass	No results	462521.530635	438454.424398	397772.070981	510095.733725	478945.822995	498886.164456	540642.097117	534040.25698	545665.946684	575655.934547	474371.719957	587063.670763	0.855480397827314	-0.225193297194	0.00915310946550664	0.916666666666667	0.18588173895595
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	249113.417562	245570.231231	277293.421677	233807.334004	226479.133919	209110.955915	432455.980607	584032.682654	725649.779513	504859.115738	584834.756616	553810.284111	0.4257314385848	-1.2319844635	6.94708105747398e-06	1	0.999134455562775
Com_1841_pos	4-Vinylcyclohexene	C8 H12	108.09372	11.678	Full match	Invalid mass	No results	619464.261416	633583.087421	655129.57404	638836.540763	667777.715002	631993.763442	643679.105081	656232.0936	659592.017061	655900.717873	600972.69853	634138.291686	0.999031303131975	-0.00139821149856	0.967141255147924	0.611111111111111	0.00126337699962476
Com_1849_pos	Benzo[k]tetraphene	C22 H14	278.11081	1.084	Full match	No results	No results	577510.99538	475075.226436	550479.434012	457146.588686	541230.671688	610696.712992	502416.613569	496768.763182	452700.804861	486926.362652	514392.521323	378904.244891	1.13418631735364	0.181657657073	0.0825875810185949	0.777777777777778	0.148766396390389
Com_184_pos	tenacibactin A	C15 H28 N2 O5	316.20013	13.766	Full match	No results	No results	1970792.2015	2185084.85886	2231870.386	2149864.31037	1805754.74974	2825217.03371	15915466.7775	16299986.8686	19532962.6496	18341478.387	15418733.7544	19117768.3192	0.125862917470558	-2.99007480517	6.90233027618899e-10	1	2.45581700076373
Com_1853_pos	dimethyl 2,3'-dimethoxyosoate	C19 H20 O8	376.11712	0.958	Full match	No results	No results	465898.955116	559482.962872	559591.288267	657696.542049	496447.654779	522010.037978	634425.571651	546192.904828	625655.467817	679106.332924	506110.729343	609753.040924	0.905555801844827	-0.14312454972	0.157489993481431	0.722222222222222	0.118786994163538
Com_1854_pos	6470	C21 H26 O4	342.18437	15.539	Full match	Invalid mass	No results	260478.258783	277736.900617	276131.153568	213389.5799	356911.942434	414553.363018	544549.380442	544496.284765	621841.352071	584461.708476	553480.209641	666312.273748	0.511843220875513	-0.966226118846	0.000450344767486232	1	0.816107311151862
Com_1860_pos	(+/-)-Methoprene	C19 H34 O3	310.2496	14.078	Full match	No results	No results	358209.703374	82778.9248546	373670.858994	287139.371099	339425.901171	380395.881841	360176.768223	389662.535021	458903.056512	675469.931946	400720.972215	438853.64828	0.668782360755337	-0.580391298286	0.105376859585337	0.944444444444444	0.576104558572514
Com_1874_pos	spheroidene	C41 H60 O	568.46548	7.119	Full match	No results	No results	395787.557892	484694.401558	430456.178764	366965.969915	393330.64599	424956.049151	269784.042008	377048.648396	361994.9354	346957.489985	311138.45116	453265.5307	1.17734347659741	0.235535271688	0.0698331113944924	0.833333333333333	0.203590037546558
Com_1878_pos	Sertindole	C24 H26 Cl F N4 O	440.17819	5.375	Full match	No results	No results	672099.573105	599851.434267	587753.003993	491948.188633	645786.547473	555309.204383	604674.071901	647646.749418	665622.826699	639765.092501	587202.271294	558911.525403	0.95921117066382	-0.0600796348764	0.420681999663259	0.611111111111111	0.053114260308584
Com_187_pos	4-Pyridoxate	C8 H9 N O4	183.0526	1.017	Full match	Invalid mass	No results	16509325.6667	16688870.7832	17474997.79	17345070.509	17724565.2287	15322574.0082	16490869.2894	16923413.4859	12139765.0755	16380042.8955	16933786.9714	16176651.556	1.06334793552148	0.0886137348926	0.280636865512556	0.75	0.0788126027530684
Com_1892_pos	Mequitazine	C20 H22 N2 S	322.15163	5.838	Full match	No results	No results	596601.617348	570512.287835	629957.373291	589131.100605	630429.972837	565171.612693	584616.135491	608879.434648	287701.996645	606202.32188	562369.119542	603190.846559	1.10109073721347	0.138933361485	0.347094269072975	0.388888888888889	0.149708316005978
Com_1893_pos	Vorinostat	C14 H20 N2 O3	264.14638	6.618	Full match	Invalid mass	No results	596540.975832	627538.617501	603090.134454	584323.41853	572588.008874	586819.481944	604287.595725	630438.770001	631255.516178	621904.753124	590565.942807	638266.624706	0.960766859840714	-0.0577417065083	0.047984735437367	0.861111111111111	0.0473616904056829
Com_1894_pos	(9Z,12E)-9,12-TETRADECADIEN-1-YL ACETATE	C16 H28 O2	252.20807	12.108	Full match	Invalid mass	No results	629720.655913	605834.491686	626341.960143	652681.712653	612448.019569	627765.073488	455504.29142	475482.228626	498057.481266	479168.17006	460557.030217	500429.422176	1.30865527480454	0.388085113457	2.63404881609481e-07	1	0.318320655738148
Com_1895_pos	Formylcyclohexane	C7 H12 O	112.08853	11.836	Full match	No results	No results	566978.800466	494886.300904	522078.970385	516480.343446	607363.943978	521745.971574	523563.054089	508098.264466	544091.420601	585361.65464	489405.024293	375492.213775	1.06725773845213	0.0939086232893	0.333547365257416	0.611111111111111	0.085120246379007
Com_1896_pos	Alacepril	C20 H26 N2 O5 S	406.15738	1.358	Full match	No results	No results	493708.692251	469304.671625	493441.244311	456015.610077	540213.898594	427449.598195	477360.9851	523974.947608	548734.95445	467175.576805	502628.482865	528228.52746	0.944893682038063	-0.0817760862155	0.195270696139901	0.722222222222222	0.0683072563183195
Com_1901_pos	(2-(t-Butylthio)ethyl)diphenylphosphine	C18 H23 P S	302.12547	6.974	Full match	Invalid mass	No results	563548.2304	546559.925575	660715.190983	575660.675675	594422.46073	635231.502933	583135.858287	632866.570785	634099.343717	638544.269478	593322.506121	633007.252493	0.962627531906917	-0.0549504087781	0.276305747840785	0.638888888888889	0.0469402989292885
Com_1910_pos	Arachidonic acid ethyl ester	C22 H36 O2	338.2809	15.012	No match	Invalid mass	No results	51779.0063059	46386.2372477	51529.0660084	45143.7336569	39508.1017546	40009.9852578	421868.133826	560730.552758	691211.77126	494347.880015	552707.248851	529902.307895	0.0843973298390893	-3.56665883407	1.91352760566036e-10	1	2.91545433609092
Com_1913_pos	4-Amino-N-(3-iodobenzyl)benzamide	C14 H13 I N2 O	352.00616	0.947	Full match	No results	No results	601715.51906	650653.571921	409481.483655	580071.022616	580140.675468	563427.327715	632920.558349	597267.290202	649719.724517	650572.614733	627326.377201	605926.246673	0.899503171408263	-0.152799726844	0.140171153678433	0.805555555555556	0.13661275741683
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	577172.396974	556930.145325	567662.32541	560802.100982	571688.847117	591139.576253	601669.459781	567041.962781	551155.781301	551819.46399	526061.940758	562819.050794	1.01929070895941	0.0275655770777	0.355893877104537	0.722222222222222	0.0233218976159195
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	395589.190907	406632.976423	418985.324599	371699.452918	436064.749635	352093.412683	488717.698438	420833.286851	432082.8132	491267.502519	521998.458516	611608.461314	0.802649084347516	-0.317158711035	0.0100476394053194	0.944444444444444	0.253689714811839
Com_1928_pos	Xipamide	C15 H15 Cl N2 O4 S	354.04276	0.975	Full match	No results	No results	488953.194786	467376.035354	568946.86626	533543.68148	414467.75683	565151.980263	434019.174479	554565.213036	484723.708398	464338.491656	450840.158465	428942.784962	1.07844383738637	0.108951046564	0.277288347522056	0.722222222222222	0.0870334099904923
Com_1934_pos	Etoglucid	C12 H22 O6	262.14071	9.549	Full match	No results	No results	643928.377677	645281.635969	630609.395477	663284.290797	615100.075929	627024.793097	295725.070851	308697.752549	350337.274968	306794.174721	301722.523762	358308.79239	1.9906626019489	0.993248718927	1.08998351380436e-06	1	0.816666763325321
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	565469.406462	525876.087639	503941.955024	655234.811409	582303.494984	442422.222469	563706.272379	595549.47864	541449.816803	554759.938822	591029.306326	649797.346095	0.93677754288786	-0.0942216039678	0.281781266419828	0.666666666666667	0.0838898798325266
Com_1942_pos	zygosporamide	C36 H50 N4 O6	634.37504	9.352	Full match	No results	No results	555706.915585	539302.662915	590871.331201	585153.20349	591661.574114	584657.731741	77360.5361803	65277.7072039	73497.0214878	72881.1634362	68839.5893301	89743.5420364	7.70186954953981	2.94520868769	6.33163281375202e-09	1	2.41800005643142
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	534423.265529	476169.455479	540135.616567	434963.074037	494977.071157	499448.41587	426704.798373	480720.300279	436518.606908	447503.79488	522674.328068	347055.588711	1.11984901095144	0.163304227072	0.106384205565044	0.777777777777778	0.13982222689989
Com_1948_pos	Amodiaquine	C20 H22 Cl N3 O	355.14662	0.992	Full match	No results	No results	451715.765045	483079.775753	494278.860419	518295.109639	522060.330329	532224.260048	559758.684565	553195.083928	453703.414335	524143.145426	469153.391485	657071.417973	0.933052734355637	-0.0999694731422	0.328531867215741	0.694444444444444	0.0747365509858113
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	634691.080198	536063.912264	615023.507077	623791.747557	538438.173014	492610.194755	671437.87518	632212.346185	635292.350559	600244.677923	533766.210049	589484.351243	0.939434003329871	-0.090136281207	0.256794921253952	0.666666666666667	0.0760864023997223
Com_1955_pos	Ethylene glycol tetraacetic acid	C14 H24 N2 O10	380.14178	1.18	Full match	No results	No results	526090.023221	531352.535893	532857.842153	587380.231427	508457.179088	570726.720332	566977.60707	562381.942538	641197.987872	611916.987785	540187.082132	652900.046939	0.910867955014697	-0.134686167592	0.0407416388077978	0.833333333333333	0.108862566328783
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	531246.494662	585305.228642	544265.644675	547534.167411	474980.52223	500384.790265	48323.5521799	46898.6356124	60457.286279	44201.5146034	47183.2494427	56209.0790703	10.4978468841509	3.39202155534	8.7098190625466e-11	1	2.78340065318742
Com_1960_pos	Propoxur	C11 H15 N O3	209.10472	8.324	Full match	Invalid mass	No results	554581.299939	612447.326676	619131.491918	569271.556039	656398.199032	624049.602473	19571.1785888	17886.2063375	21157.7201067	17534.1052081	19865.2127755	23578.859774	30.4020375663003	4.92609611225	3.48258593178802e-12	1	4.03939960494526
Com_196_pos	3-Methoxytyrosylleucylphenylalanine	C25 H33 N3 O6	471.23573	7.341	Full match	No results	No results	15516639.8201	15760749.9205	14688240.4035	16597660.8491	14443542.9203	15054740.347	13842958.5029	16483226.5737	15245226.7334	14551887.362	14252804.7497	14750492.547	1.03293043724418	0.0467430990993	0.335296032523678	0.694444444444444	0.0390287439587292
Com_1971_pos	4-tert-octylphenol	C14 H22 O	206.1665	13.939	Full match	Invalid mass	No results	365711.76223	406440.580824	362900.963252	409729.236812	301861.601153	381248.881566	60816.5970185	55181.1804776	56956.6047173	50015.8156613	56919.6517448	69863.0044483	6.36990663528687	2.67127222683	5.93186859497366e-11	1	2.1885321616377
Com_1972_pos	Valproic acid	C8 H16 O2	144.11468	9.299	Full match	No results	No results	167474.952193	175215.823299	149471.829892	172829.076838	133382.84566	146397.51979	136546.637777	177404.548234	225610.203975	150300.157961	156004.132941	182837.078437	0.91841111449135	-0.122787993461	0.393489064614282	0.694444444444444	0.0906499471481636
Com_1978_pos	2-(Dimethylamino)ethyl acrylate	C7 H13 N O2	143.09444	0.627	Full match	Invalid mass	No results	528050.289553	546711.175254	517183.373525	523200.368905	559485.932849	576117.315247	615508.377567	563400.800558	576986.78913	546252.862619	585784.007856	541290.801383	0.947954638553068	-0.0771100698359	0.068398946571129	0.805555555555556	0.0629264054750149
Com_1984_pos	2-(4-Nonylphenoxy)ethanol	C17 H28 O2	264.20795	11.583	Full match	No results	No results	587014.725994	566502.508945	587946.020809	550471.533718	518637.056457	489244.208039	508211.467472	521305.014008	543000.078012	495164.831609	499211.026635	536590.108733	1.06326232734308	0.0884975815037	0.115862917471379	0.75	0.0706400335313376
Com_1987_pos	Transfluthrin	C15 H12 Cl2 F4 O2	370.01665	0.972	Full match	No results	No results	481385.841953	497478.383672	412140.543144	459603.643847	425572.482526	421006.493966	493530.54016	470161.074798	452475.86982	530117.101807	406805.29179	505011.870063	0.943698869566858	-0.0836015199285	0.279508686444252	0.666666666666667	0.0675806156236438
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	236997.73409	232533.231873	198449.610905	208427.892211	213985.357455	230545.920512	649049.439881	597719.965176	650819.985005	614692.9312	606513.784765	612573.582567	0.354009347045893	-1.49814064204	3.1907006158198e-09	1	1.22905268108511
Com_1994_pos	spectinomycin	C14 H24 N2 O7	332.15718	0.982	Full match	No results	No results	531418.768304	512096.596592	453812.317825	417693.917643	535649.857262	519934.56269	590677.691107	432096.91579	476835.761255	425441.68718	471055.700871	441539.007732	1.04685546420747	0.0660622679943	0.473500855320297	0.638888888888889	0.0568181049059683
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	577922.880826	610403.951502	621750.159689	587732.829721	536409.280166	584612.386774	34196.8137217	33974.1435448	31071.7163573	36364.559506	38903.7792636	38674.2952132	16.5059756142832	4.04491650896	1.58585482958776e-12	1	3.31584534139911
Com_1_pos	Betaine	C5 H11 N O2	117.07874	1.032	Partial match	Full match	Full match	744647261.563	736906694.939	738156871.76	740670036.613	718705331.153	725316844.902	739149073.557	715505672.652	752246479.057	729732214.812	715318388.881	704297764.531	1.01105387705791	0.0158598776497	0.355832089331307	0.666666666666667	0.0131938278821382
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	539611.137403	524222.694553	541341.173976	572356.775127	541658.082765	548323.129352	570767.764712	556110.458338	559709.930504	544217.531377	525703.9837	552187.947053	0.987552618192495	-0.0180704758414	0.461769454968629	0.694444444444445	0.0148886051261447
Com_2004_pos	Tomatidine	C27 H45 N O2	415.34365	10.48	Full match	Full match	Full match	553695.853436	567953.521843	563597.626832	567273.598448	538419.34859	533975.204732	505232.277516	576967.575252	533625.588425	552441.177602	492518.747507	488376.597009	1.05580951142482	0.0783495679232	0.103000062469211	0.777777777777778	0.0660840797456658
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	305548.80805	586575.021563	405772.116503	558893.798737	547334.486927	594684.330867	542533.034688	285577.121939	484936.769689	531510.098704	551294.232923	604649.539556	0.999436015863282	-0.000813886648342	0.994851280313878	0.583333333333333	0.0159074130880123
Com_2008_pos	Ramatroban	C21 H21 F N2 O4 S	416.12056	8.43	Full match	No results	No results	502412.522558	535562.822781	479524.680392	556181.910991	543507.082678	512029.597409	580794.657729	571244.184411	518297.437476	565842.895899	469950.323196	529980.70822	0.966969113136795	-0.0484582869185	0.437528489161864	0.666666666666667	0.0381200615642725
Com_2012_pos	Laurophenone	C18 H28 O	260.21314	13.693	Full match	Invalid mass	No results	391304.445309	395711.565322	477809.400966	320863.572883	340747.068477	296975.216038	335977.250971	362808.094465	445648.844977	443615.552561	280218.478043	607899.813045	0.897924227439295	-0.155334388573	0.512453302205892	0.583333333333333	0.105661149248693
Com_2013_pos	N-Acetyl-DL-tryptophan	C13 H14 N2 O3	246.09961	8.865	Not the top hit	Full match	No results	490831.305554	523008.285925	427912.343039	467514.957966	471232.315032	451301.899594	407949.311787	353840.198821	400709.900031	364478.748279	345930.901704	406551.924439	1.24231172442472	0.313027224165	0.00039248439578318	1	0.256848591929947
Com_2014_pos	16-Oxohexadecanoic acid	C16 H30 O3	270.21852	12.11	Full match	No results	No results	586405.526966	570799.477952	590626.761734	624595.104081	577624.831159	587174.694435	427413.517867	446752.978523	459301.077852	440587.841144	427877.202473	473437.760907	1.3221445615162	0.402879927814	1.8660651246463e-07	1	0.330348400140809
Com_2018_pos	Aminolevulinic acid	C5 H9 N O3	131.05802	1.226	Full match	No results	No results	476848.88892	500245.51059	460493.243661	469179.527477	442333.840094	514127.451755	465283.434399	492771.228786	521657.78493	476991.979528	499419.942973	512503.131976	0.964495700453165	-0.0521532878714	0.228925287192125	0.694444444444444	0.0433117885541268
Com_2020_pos	threonine phosphate	C4 H10 N O6 P	199.02423	1.258	Full match	No results	No results	199531.467932	227611.532482	307375.505201	315632.231298	239166.693588	242409.175376	97393.4656318	110416.801861	102175.25405	110674.701371	109659.036784	124457.535689	2.33931107007565	1.22608371693	1.47790305342224e-05	1	0.992033414417801
Com_2024_pos	(¨C)-adaline	C13 H23 N O	209.17729	11.706	Full match	No results	No results	453568.85429	467272.537857	493218.43067	504887.062836	494642.44434	465649.813394	516742.036112	444968.640776	518395.471303	540379.475772	516535.097817	509252.687987	0.945167670818892	-0.0813578116896	0.123202335719508	0.833333333333333	0.065525068250208
Com_202_pos	Oxoadipate	C6 H6 O5	158.02133	1.251	Not the top hit	Invalid mass	No results	15413726.7485	17050230.8414	16010544.9119	11833093.1853	14262407.8238	14274420.8283	14051292.9481	10250135.7539	15713981.2978	13712875.898	14092528.9905	17108336.2122	1.04610046359779	0.0650214093042	0.578625444466101	0.638888888888889	0.0605249796278611
Com_2034_pos	CCCP	C9 H5 Cl N4	204.021	1.312	Full match	No results	No results	373827.829905	414786.359569	403691.723161	398587.398965	326347.719884	349969.727105	22615.4174273	21348.984289	31833.0747688	20725.6884526	21848.574497	28545.2252887	15.4319194033001	3.9478456086	1.65698789059939e-09	1	3.24581538401445
Com_2037_pos	dopamine	C8 H11 N O2	153.07875	8.578	Full match	No results	No results	572314.008871	531158.6579	471136.3651	547642.206909	487322.739246	468599.84671	583236.202955	589432.362608	541244.811386	569412.975249	596809.581736	614758.430053	0.880763051511634	-0.183174146556	0.01131368361834	0.916666666666667	0.152642112257474
Com_2038_pos	Docosanamide	C22 H45 N O	339.34878	15.445	No results	Full match	No results	578300.691586	372286.420506	479873.940607	193597.750102	437333.133746	441844.76077	513590.532296	421222.385656	522247.463417	346973.180662	334746.091269	447467.283966	0.967903204155458	-0.0470653179117	0.698375056207599	0.5	0.0824007496186773
Com_203_pos	Hexadecanamide	C16 H33 N O	255.25536	14.86	Full match	Full match	No results	3559926.3293	10920774.0842	5705413.33932	4995814.57574	6624319.40406	5164117.5408	2603106.45966	10229166.6274	7073078.14698	2661008.81482	16848850.4604	8008107.14528	0.7795820094818	-0.359227297174	0.785100182773981	0.583333333333333	0.120834667715012
Com_2043_pos	streptobiosamine	C13 H23 N O9	337.13605	0.992	Full match	No results	No results	464253.600844	514985.274395	539962.009963	483044.417067	588147.154608	474031.461804	523664.731688	616558.921774	495615.221335	559272.102836	473751.595142	591730.598081	0.939836329803911	-0.0895185580327	0.299313892965292	0.694444444444444	0.0722762905057565
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	525704.321249	500237.35825	532138.124841	534109.714537	538823.097097	601925.100929	173138.219731	169118.54612	179450.881304	182817.806719	153011.314469	179813.921037	3.11653305868554	1.63994201625	3.02280811756808e-11	1	1.34359365780381
Com_2047_pos	Dimedone	C8 H12 O2	140.08345	12.424	Full match	Invalid mass	No results	380410.879186	254103.108793	362676.031885	347360.826247	375244.758351	332749.070683	365707.44891	360493.185963	255325.928012	390063.672628	408495.827998	370482.119132	0.954419716478121	-0.0673042482379	0.637335218433005	0.666666666666667	0.0529659789644799
Com_2048_pos	octyl methoxycinnamate	C18 H26 O3	290.18705	12.064	Full match	Invalid mass	No results	292502.915666	298057.983417	163616.654531	298261.662836	293796.41437	190308.153479	581499.096072	566947.706622	629182.772899	587990.427158	457223.69482	538790.772748	0.457082350227445	-1.12947398308	0.000341227406965707	1	0.953123185867616
Com_2051_pos	carglumic acid	C6 H10 N2 O5	190.05863	1.22	Full match	No results	No results	502122.299713	502086.054606	498483.096762	504165.21641	605247.777179	558660.825088	440133.561187	575103.153474	579481.424296	591457.173048	528753.025275	581096.20715	0.961996862285605	-0.0558959064766	0.536348467547948	0.666666666666667	0.0430869774380784
Com_2055_pos	Modafinil	C15 H15 N O2 S	273.08139	0.985	Full match	No results	No results	479030.26105	489503.993257	453308.639267	369079.100614	334254.83124	492804.761824	357152.390462	339626.554115	410274.628094	465901.228563	335528.989182	388088.88211	1.13995155414459	0.188972513793	0.168218899392679	0.722222222222222	0.150190501495182
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	559176.723419	563071.965029	471928.632699	506291.740558	582568.811634	465719.24159	409915.605361	609873.210768	523134.386389	560016.690901	498715.95899	543199.525072	1.00124067309293	0.00178880348767	0.945987152625841	0.5	0.0059979191651943
Com_205_pos	Acetylcholine	C7 H15 N O2	145.11005	1.078	Partial match	Full match	No results	14428977.1272	13917418.7818	17395513.7136	16307173.5104	14880110.2739	13881774.0445	69613.3658129	67649.0879992	67538.8777065	66989.3235789	66273.7301508	96461.3150767	208.988714323408	7.70728122668	3.16477975143927e-13	1	6.32071334960096
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	475503.030052	621764.897409	407161.710789	531624.169188	427955.360408	454576.132002	490794.00751	481970.35744	485828.649526	534887.195947	407696.383118	439761.535325	1.02733152482029	0.0389018214154	0.791191466556711	0.555555555555556	0.0245522309163085
Com_2065_pos	(2S,8R)-2-Amino-8-hydroxydecanoic acid	C10 H21 N O3	203.15172	11.135	Full match	No results	No results	443552.873339	515835.542828	525552.985696	443691.52429	465726.088309	473252.362867	507096.919413	481548.921285	467803.586232	470889.304906	456968.624036	485694.504734	0.999167079537539	-0.00120215093823	0.941477724024245	0.555555555555556	0.00381651230396882
Com_206_pos	4-Coumaric acid	C9 H8 O3	164.04711	6.426	Full match	Full match	Full match	13959414.3885	14197271.2817	14032943.484	13436178.3179	13491482.0809	14306351.3945	15193462.096	16213357.6202	15139141.1399	16313677.0158	14569966.5246	15763201.6997	0.895172540049759	-0.159762313423	0.000714197606697066	1	0.1302573184086
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	517887.353543	403397.916695	309769.161429	371523.412616	356152.81321	400438.27732	109128.271192	298150.36056	226267.871445	176497.718283	240069.606837	309054.077928	1.73574502750784	0.79555503847	0.0111504273010613	1	0.703481720073488
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	500346.026247	484785.173201	604598.412593	492021.932057	589592.803065	483475.934467	551990.485448	380524.93139	471904.837272	464030.19594	565972.189688	534318.613672	1.06267943627834	0.0877064647535	0.400788509590256	0.333333333333333	0.077162225077013
Com_2075_pos	Hemibrevetoxin B	C28 H42 O7	490.29099	9.293	Full match	No results	No results	390596.923877	613425.230875	509033.768328	338522.045394	535321.186974	561252.717784	463079.207896	376741.850038	461932.203396	543073.664572	469412.408106	470185.060004	1.05880119408956	0.0824317269823	0.703304480477395	0.638888888888889	0.0503830956890158
Com_2080_pos	2BP70L44PR	C22 H30 F O8 P	472.16793	1.353	Full match	No results	No results	35282.9933234	48919.1188409	41852.5045009	39250.3081066	50298.2104407	56526.4565986	566296.929453	597493.135643	392784.611519	481598.844548	479728.835728	529359.723446	0.0893029823614662	-3.4851478334	2.78142168221104e-10	1	2.85936230814557
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	536812.229019	519977.753521	482470.163636	488062.850445	517295.828434	474210.189077	589022.32223	527048.508236	559483.137535	553400.704467	505721.383721	593254.109446	0.907119099224241	-0.140636114608	0.0143852073953447	0.888888888888889	0.114574487162776
Com_2087_pos	Skimmin ÒðÓóÜÕ	C15 H16 O8	324.08333	6.886	No match	Invalid mass	Full match	449570.624311	462010.64643	386680.074662	445529.893716	543350.464036	411908.238215	270187.189727	397422.526679	436059.947644	397888.518975	427653.960403	452105.810014	1.13342694849663	0.18069140966	0.177593725441182	0.722222222222222	0.157440431331584
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	529676.89714	525010.325999	485313.33489	508172.252712	515449.150921	444474.633549	473052.277891	453322.390947	475606.306237	419315.490909	382698.586895	418855.136454	1.14688082737046	0.197715488395	0.0109595305832244	0.916666666666667	0.163380253565545
Com_2090_pos	fructoselysine 6-phosphate	C12 H25 N2 O10 P	388.12331	5.985	Full match	No results	No results	541753.223075	520737.412769	487318.621167	582667.770672	514885.396892	524058.976592	565030.604694	583351.033974	548841.654039	506835.669079	477138.053167	573213.575636	0.974499471682527	-0.0372666915501	0.554056955119471	0.611111111111111	0.0294413105728716
Com_2092_pos	FENOTHIOCARB	C13 H19 N O2 S	253.11489	0.981	Full match	No results	No results	424667.62983	297606.050974	251116.63328	272251.017169	262779.66676	291897.978431	212077.79832	233703.244313	216052.56887	339720.49921	226254.091974	289955.467757	1.18616554836719	0.246305375095	0.149942973730701	0.777777777777778	0.202294453842794
Com_2093_pos	6-Methylquinoline	C10 H9 N	143.07326	6.755	Partial match	Full match	No results	573685.054751	543316.132088	525636.530359	591244.521351	519985.54639	576057.006097	217426.092118	231932.901214	230605.470687	227833.988067	189418.101451	201637.743963	2.56374005725303	1.35824999163	4.73682284758963e-09	1	1.11456095151431
Com_2098_pos	(2E,4Z)-2,4-Octadienal	C8 H12 O	124.08859	11.889	Full match	No results	No results	428982.678316	366627.088851	450335.753993	429206.669785	446746.85188	436404.845917	414676.48634	447401.607334	407407.663362	421225.870843	423685.445426	424217.777838	1.00775581911929	0.0111461138169	0.866347251279833	0.722222222222222	0.00740170567808968
Com_20_pos	L-Pyroglutamic acid	C5 H7 N O3	129.04243	1.491	Full match	Full match	No results	138934949.863	158325664.6	161460869.472	162001257.318	161350096.31	155469795.292	132912800.439	139778442.205	147653405.715	135079282.905	139719534.904	142365607.698	1.11944176142145	0.162779474422	0.0039168341872472	0.888888888888889	0.132412611985974
Com_2105_pos	13-apo-beta-carotenone	C18 H26 O	258.19737	11.89	Full match	No results	No results	533427.676057	457009.908293	538047.135242	542202.981045	525040.832884	510314.159445	506230.314748	530203.741066	459029.996381	479977.461487	469932.937504	529155.870678	1.04421281912487	0.0624157749404	0.261317837991571	0.722222222222222	0.0511195134680508
Com_2108_pos	2,3-Dihydroxypropyl stearate	C21 H42 O4	358.30688	15.692	Full match	No results	No results	167313.591619	217324.340946	268888.267142	232356.388221	230594.652074	307364.271345	192440.845857	208678.221113	253141.323826	234700.246481	275656.088876	260420.263914	0.999161089341306	-0.00121080019468	0.921291315445018	0.527777777777778	0.0128566765515927
Com_2115_pos	Hypoxanthin	C5 H4 N4 O	136.03829	1.602	Full match	No results	No results	38357.6901897	42256.8379097	49567.6735294	49327.7270463	43114.2736129	38047.7648698	594861.671362	497009.814416	472899.715869	481953.016219	234889.243048	550802.987288	0.0920316528041888	-3.44172605154	2.58032270869984e-06	1	2.77902948405417
Com_2120_pos	3-Indolecarboxylic acid	C9 H7 N O2	161.04729	0.996	Full match	No results	No results	266914.13013	243290.881821	230384.798578	275644.159161	325110.556722	290890.90609	257652.451543	320173.072559	282062.533136	299614.530452	244456.278363	253227.68308	0.984943688660728	-0.0218868499246	0.804917636789136	0.444444444444444	0.0199489656968363
Com_2128_pos	2-Thienylacetonitrile	C6 H5 N S	123.01422	0.862	Full match	No results	No results	489831.139172	414518.134829	478412.971844	359713.77027	536511.764233	519409.160359	539567.462313	558109.152281	576966.6306	530468.641622	553894.964019	573479.291207	0.83973250643205	-0.251998258785	0.0306139010194682	0.972222222222222	0.216828311257609
Com_212_pos	Pimilprost	C23 H40 O5	396.28609	14.277	Full match	No results	No results	15180287.5388	14952271.1383	14219824.1099	13625983.0882	13563612.2234	12814343.342	12513754.5429	12016456.3899	12537098.1641	10841229.7887	10644540.0107	10601231.0589	1.21982739029929	0.286677016004	0.000906617004842575	1	0.236038568449804
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	307031.35864	337685.908924	352849.589441	371791.547745	358454.476949	437188.909756	22028.4129689	18556.81908	25784.9134051	20516.2463457	17216.438481	17951.6673692	17.7379927257173	4.14877085489	1.64958961901441e-11	1	3.40320789771026
Com_2138_pos	Embelin	C17 H26 O4	294.18193	12.328	Full match	Invalid mass	No results	402375.256548	423808.048988	439308.500511	423053.749603	465466.788166	468683.792977	482908.418939	488487.779601	484619.942132	488933.646751	485920.517446	521129.852361	0.888447153489991	-0.1706421303	0.00284513584339257	1	0.141118065447145
Com_2139_pos	Sarmentosin	C11 H17 N O7	275.09962	1.093	Full match	No results	No results	439084.709512	505222.316695	472943.66521	468659.938244	454642.136565	445712.631688	472406.624758	472234.863372	438410.765365	307507.968974	216725.137517	438095.422276	1.18797997279861	0.248510515105	0.167411181754731	0.777777777777778	0.246561799750087
Com_214_pos	9S,13R-12-Oxophytodienoic acid	C18 H28 O3	292.20272	11.583	Full match	Full match	No results	14093915.9753	15146124.3799	14969862.4502	15048289.6607	14392134.7018	14566439.8199	13789450.4402	14371036.5064	13886782.4353	13533886.7543	13010384.348	14329651.9585	1.0638627398992	0.0893120256128	0.00962199000610458	0.944444444444444	0.0734851749534198
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	137718.656924	165063.554685	146128.675348	142002.650102	165583.021754	133493.623422	577164.674935	471538.46347	284565.728944	453001.510263	346611.821678	468681.645418	0.342098151481227	-1.54751778633	5.61119790493142e-05	1	1.24163941610161
Com_2154_pos	Lauramide	C12 H25 N O	199.19314	13.48	Full match	No results	No results	369554.550592	317010.622121	384457.856281	380825.628698	448669.968008	401537.831148	364665.890352	508464.364822	421860.474162	451755.565013	557816.198196	539801.941229	0.809339488819846	-0.305183106571	0.0316038920169149	0.833333333333333	0.243546781549673
Com_2156_pos	10-Undecynoic acid	C11 H18 O2	182.1303	10.413	Full match	No results	No results	509520.90649	505894.507205	478906.859072	422536.197683	467356.272638	442062.134731	476306.745739	482588.386244	479168.862733	431583.477118	431066.018887	469623.85114	1.02019231922146	0.0288411441901	0.623177572816361	0.555555555555556	0.0223668814717215
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	471336.251015	454944.422369	418821.864764	425591.702969	430860.312917	457368.922723	447879.01889	425831.241391	475497.985296	460807.025701	415749.97673	485017.241722	0.980869356663815	-0.0278671001804	0.565664261832265	0.611111111111111	0.0224726098777026
Com_2161_pos	DL-Lysine	C6 H14 N2 O2	146.10526	0.897	Full match	No results	No results	163775.431109	154244.67741	162176.068354	143935.425962	158018.644007	106625.944189	548910.636109	420856.481035	499168.359267	420601.096862	480094.146649	559101.754923	0.303467864909047	-1.72038434147	1.13560427552093e-07	1	1.41385334185499
Com_2164_pos	1,3,5-Tris(2-methyl-2-propanyl)benzene	C18 H30	246.23382	14.279	Full match	No results	No results	399308.796948	463501.597215	428039.724813	461966.105325	356930.028535	446283.058238	25352.9491026	37783.6774156	28866.3163547	28324.458947	30288.4360622	35364.2483319	13.7435645025612	3.78068432199	7.35483880104044e-11	1	3.10307842480398
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	558125.080724	547876.389038	537807.267935	524969.670512	440142.616315	478181.515577	477419.092377	491668.556123	450551.500962	450476.289787	408765.46725	421063.099341	1.14339502353514	0.193323916272	0.0201537327738178	0.861111111111111	0.156749375972592
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	396877.28767	515536.261036	530197.320898	506122.983283	486772.682649	544285.192501	16121.6630938	15277.0099882	15501.2795952	15774.2980834	14362.5011165	16069.40585	32.0042390404613	5.00019110118	1.92603282853336e-10	1	4.0908054685712
Com_2178_pos	dihydronaphthalene	C10 H10	130.07794	11.889	Full match	Invalid mass	No results	330596.160584	324268.872512	430208.63939	347549.881079	406985.611815	367447.459743	333940.126878	352497.765622	355785.537886	435495.46984	327858.173388	352213.394372	1.02283176140962	0.0325688655716	0.736717948183648	0.5	0.025645574468066
Com_2184_pos	1,5-Diaminonaphthalene	C10 H10 N2	158.08414	5.86	Full match	No results	No results	161035.543115	166618.452476	124435.395332	136362.947522	153507.092093	148528.518559	515843.315249	525310.323785	543562.602191	461392.285502	477492.121035	550513.194064	0.289673055363512	-1.78750259979	4.32473123462068e-09	1	1.46754242825527
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	371208.264707	355858.851327	349191.863248	367164.645211	361377.832577	374732.827697	40236.0069425	50102.0112647	48373.9032642	43009.8188174	39140.1460989	37766.031614	8.42729702812932	3.07506997525	3.00141655668794e-08	1	2.52536189742854
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	559160.748725	495473.077094	484917.71719	455826.431691	446451.50614	518239.424144	513716.575804	459789.464134	450246.572317	415255.464273	445079.433578	478902.144885	1.07132826199222	0.0994005990299	0.16048311918407	0.75	0.0805539887042477
Com_218_pos	Methyl Arachidonyl Fluorophosphonate	C21 H36 F O3 P	386.24028	9.617	Full match	No results	No results	12014901.5803	12898389.3365	12002599.6113	13516470.3225	10051975.336	12359493.7177	13633602.6902	14139037.2564	13506009.2947	12142460.2553	12902579.4788	15550337.505	0.889706211306686	-0.168599070564	0.0533938707459473	0.861111111111111	0.139624231055139
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	414483.033587	424877.221339	446794.442862	433411.7175	439116.088676	435114.660887	54521.2172673	43875.3185254	50758.9494693	50228.4551403	48822.1971878	59838.513058	8.42019869325395	3.07385427728	1.35391869889826e-08	1	2.52309040145471
Com_2192_pos	PEG n11	C22 H46 O12	502.29803	8.8	No results	Full match	No results	502379.625222	544921.629358	531306.164572	548740.126901	471247.840053	520492.684389	117491.817834	97549.5371987	104570.880925	113190.056056	120920.73961	133538.25217	4.5384312255705	2.18219369527	4.56633852313507e-09	1	1.79202125571896
Com_2195_pos	Methyldopa	C10 H13 N O4	211.0839	6.676	Full match	No results	No results	508488.12481	484704.636875	496370.606329	482013.353826	480940.678082	478003.02613	504208.747594	496748.861103	514270.16037	464254.047845	447008.926506	492836.393002	1.00383420189274	0.00552100648048	0.847508679333981	0.555555555555556	0.00606863596851303
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	460045.534674	502528.021187	413960.905723	527730.787898	471090.678633	495480.532566	389497.27193	379000.950768	414610.495285	374576.794798	414271.044663	396813.34428	1.21195243936171	0.277333084254	0.00148774171429985	0.944444444444444	0.22462346885085
Com_21_pos	muramic acid	C9 H17 N O7	251.09969	1.016	Full match	No results	No results	162107098.011	166121936.886	169703382.402	164880544.141	165993687.693	156133693.608	157244968.693	160246071.796	171565708.499	156892813.552	157993545.606	161125768.29	1.02059072340866	0.0294044336143	0.280738699153274	0.694444444444445	0.02431076735683
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	517593.17119	539619.134984	555020.26855	538067.710068	528818.526588	535823.952974	14666.0173647	18821.0161671	19972.229564	13321.0868465	14346.1321511	13763.6667502	33.8806799602869	5.08239092367	3.74274557176576e-08	1	4.17807788952073
Com_2205_pos	protocatechuic acid	C7 H6 O4	154.02637	1.198	Full match	No results	No results	416583.244301	443229.295433	307423.378377	376340.53362	382406.690738	369005.692235	205909.017072	367461.416601	180128.008029	341689.526739	220341.449624	152033.274718	1.56380974113748	0.645064999721	0.0168877661096907	0.944444444444444	0.583303034981165
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	319074.695063	390803.473703	399675.894851	396743.307617	418518.584494	414774.076635	483738.184975	441598.432698	457383.645665	439505.245848	440844.809217	434726.55276	0.867222457469313	-0.205525977886	0.0140407859281236	1	0.172288747778876
Com_2207_pos	2-Methyl-1-hexen-3-yne	C7 H10	94.07804	11.89	Full match	No results	No results	383272.536936	436946.544595	480427.156713	439309.932221	435125.823368	470994.609433	460815.836556	360521.038653	499539.176816	402012.146333	505203.234517	543756.085372	0.954625601100691	-0.0669930678564	0.598468120424452	0.638888888888889	0.0463422617451068
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	14573943.0065	13915565.2898	13962934.4735	12958102.4431	14986169.1162	13264572.8542	14189606.2953	14370443.8589	13995058.5557	14037446.0736	14087316.391	14341490.4632	0.984003144289835	-0.0232651693187	0.479655309778898	0.666666666666667	0.0204976462033461
Com_2210_pos	Cyclo(leucylprolyl)	C11 H18 N2 O2	210.13636	8.568	Partial match	Full match	No results	460912.46549	469057.677462	483571.543256	524652.168901	458245.934955	478098.015352	49362.7255178	67290.8200239	61237.3355386	52925.8548339	54424.9106567	59359.9316094	8.34162693216688	3.06032879111	1.3558539272582e-09	1	2.51191310989792
Com_2213_pos	Pyridoxamine 5'-phospate	C8 H13 N2 O5 P	248.05648	8.174	Full match	Invalid mass	No results	514522.198816	536874.493758	549852.736361	535057.670341	525399.685274	532637.042743	13303.5648515	17524.6155964	18618.4559463	11980.8959937	11268.624326	12427.4626207	37.5259399478401	5.22981630374	1.0425802997191e-07	1	4.30615107754357
Com_2219_pos	bikaverin	C20 H14 O8	382.06876	1.122	Full match	No results	No results	465929.852075	491747.13349	425282.870049	441205.646618	471840.211301	451229.828639	420409.698375	471544.669597	417125.855502	502609.839009	403525.257747	540488.439226	0.996927021906857	-0.00444019606788	0.976194924547019	0.555555555555556	0.00629252740087043
Com_2221_pos	cyclohexylformamide	C7 H13 N O	127.09949	0.608	Full match	No results	No results	452594.964266	447700.012067	286775.773173	341844.000507	401966.741333	393934.129167	386386.521772	253002.4047	343880.764754	334567.580493	310107.793817	323549.015988	1.19130036955964	0.252537214242	0.092452564395998	0.805555555555556	0.202526192950096
Com_2237_pos	Cromakalim	C16 H18 N2 O3	286.1307	7.318	Full match	Partial match	No results	471064.861289	483052.600228	464800.046456	454244.674531	440902.245085	492800.105339	480048.394788	522179.136122	510913.794928	473981.979894	496517.262073	531815.91674	0.930825746388287	-0.103416979038	0.0173738248976385	0.888888888888889	0.0845204695558839
Com_2244_pos	gagunin H	C37 H58 O11	678.40091	9.509	Full match	No results	No results	451333.219694	477685.424521	544812.23897	444528.267489	468030.739537	448917.367586	42727.5855087	41023.6063615	45598.7280938	38579.7703988	45352.5356448	54833.9492521	10.5749205733324	3.4025749224	6.06318652029582e-11	1	2.79176349303329
Com_2257_pos	Methyl acetyl ricinoleate	C21 H38 O4	354.27596	14.633	Full match	No results	No results	5586.08836741	5976.391442	5660.31325056	5397.36948852	5723.29736716	5252.08164341	349448.462098	390482.194656	446601.322041	508973.934483	379630.533844	402596.153145	0.0135589859678319	-6.2046069017	2.42286357698532e-10	1	5.07474951509357
Com_2259_pos	(E)-p-coumaric acid	C9 H8 O3	164.04711	6.798	Full match	No results	No results	472146.352881	459152.950525	454256.879269	488920.992776	430798.687401	467338.757967	418757.051071	463531.840919	483524.47907	439138.044367	412246.478746	420731.891475	1.05105702051047	0.0718409385448	0.139913698948279	0.75	0.0600452522427333
Com_2263_pos	2-Hydroxyphenylalanine	C9 H11 N O3	181.07349	8.574	Not the top hit	Full match	No results	453129.603002	429459.433846	412199.91067	431906.587109	429352.044067	403813.922337	473903.796286	507596.769212	496813.215134	465837.708981	502875.043384	515937.998582	0.863952799214515	-0.210975599859	9.00740829111352e-05	1	0.172826759445888
Com_226_pos	¦Á-Linolenic acid	C18 H30 O2	278.22346	13.647	Full match	Full match	Full match	2493609.82133	8589142.52277	8473064.18644	8284165.90769	8209187.19953	8541203.50431	1070383.40087	1258183.166	1609380.67477	1192632.38519	729005.826361	1242492.77973	6.27849647380335	2.65041911493	7.14425161787585e-05	1	2.11058586149853
Com_2271_pos	3-hydroxy-L-glutamic acid	C5 H9 N O5	163.04775	1.194	Full match	No results	No results	489786.919243	506733.970023	475774.329133	474746.821168	428018.380154	474172.888841	517233.66187	522210.984874	531331.35652	380518.01554	414706.256253	501021.316376	0.993795553223543	-0.00897900837939	0.994389990838688	0.638888888888889	0.0102908496764478
Com_2273_pos	3-(3-methylthio)propylmalic acid	C8 H14 O5 S	222.05572	13.537	Full match	Invalid mass	No results	266406.477809	295532.014608	282079.436249	333273.722225	303508.946466	336939.396962	307480.65278	239505.633397	357839.820361	232408.900623	259742.379385	234580.050811	1.11411339417116	0.155896077277	0.185676309807497	0.722222222222222	0.139429276474475
Com_2287_pos	{[(2E)-2-Decen-1-yloxy]methyl}benzene	C17 H26 O	246.19752	11.582	Full match	Invalid mass	No results	489199.745774	484301.41195	499558.591312	500356.277228	438962.801777	391701.769997	396498.236348	451110.40167	444566.241594	415238.780906	427055.908377	454437.468236	1.0831136683631	0.115184655853	0.128476219517747	0.75	0.0912668531995931
Com_2295_pos	dapdiamide A	C12 H20 N4 O5	300.14282	0.978	Full match	No results	No results	413204.335556	367770.271586	406938.565996	390312.352761	433687.950465	284000.823999	348493.898808	356694.950711	334241.00212	347716.884017	325935.267755	334976.102447	1.12102009889078	0.164812144611	0.152441977744374	0.833333333333333	0.124840709836887
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	411653.909428	405201.694595	394104.370463	402350.803651	437294.564996	457637.721396	409310.521273	505237.993245	437550.525266	443882.679376	432002.305759	423865.054049	0.945846837371723	-0.0803215105342	0.177567465353743	0.75	0.0648495978227461
Com_229_pos	N-ethylmaleimide	C6 H7 N O2	125.04751	1.084	Full match	Invalid mass	No results	6838110.25751	12650539.7796	12134833.1933	12375732.093	12057999.4177	10185584.2483	14262805.119	13008523.8384	12036000.3871	13097742.8058	12408236.4231	12461299.8232	0.857238883042009	-0.222230804953	0.13609752620476	0.833333333333333	0.205332786971576
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	434526.309726	461582.866357	479453.202967	402036.611978	394854.961672	482610.298451	17286.9156548	11090.6614578	13286.1923089	14770.2799326	11271.8422344	10507.5875832	33.9463770090371	5.08518570323	1.55610753852437e-09	1	4.18087707393325
Com_2304_pos	Phenylethyl alcohol	C8 H10 O	122.07293	8.892	Full match	Invalid mass	No results	435819.93575	448785.401409	421792.888023	399696.09871	425055.487652	397219.849042	409117.38689	420135.089588	435279.358309	437505.885262	396322.392323	453676.652399	0.990726189954742	-0.0134417044549	0.748038925937386	0.527777777777778	0.0112476388072098
Com_2306_pos	3,5-Di-t-butylcatechol	C14 H22 O2	222.16123	11.909	Full match	Invalid mass	No results	378215.950438	408062.983799	440896.675023	414024.502752	397427.308084	376113.325201	413959.969972	455780.233092	413078.516016	462642.739046	501057.153964	496596.43128	0.880291459570146	-0.183946823798	0.0152088193149673	0.888888888888889	0.148977411299689
Com_2308_pos	Isophorone	C9 H14 O	138.10425	10.44	Full match	Full match	No results	294407.737851	272028.858553	305160.505786	256874.208296	304130.805749	274247.382787	299662.834979	266892.165064	311210.467419	306824.861376	326521.078141	318590.058742	0.932856824459836	-0.100272422698	0.117625864776801	0.805555555555556	0.0822148429320384
Com_230_pos	Benserazide	C10 H15 N3 O5	257.1019	1.005	Full match	Invalid mass	No results	14118055.9755	14076065.4278	14310747.3355	13990704.0321	14182519.9524	12837142.3549	12920127.9986	13030110.3036	13073668.5755	12771153.4095	12351295.8271	13757500.6022	1.0720295322749	0.100344649713	0.00987540239494515	0.888888888888889	0.0820387460727992
Com_2310_pos	2-Methyl-2-propanyl 2-nitrooctanoate	C12 H23 N O4	245.16192	10.794	Full match	Invalid mass	No results	478484.90401	519917.642277	497911.220717	495052.170483	476317.480699	473892.567213	20198.5551337	20861.1351545	18504.311724	18268.6723207	18529.277908	20345.8201652	25.2046279759621	4.655616755	1.49575423269244e-14	1	3.81480318956505
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	434528.346331	339110.18756	467360.46488	376963.479991	467541.711291	494963.739481	18816.9771821	16774.6521305	19168.0840109	18336.3750762	18443.0537307	21640.066319	22.7998407559784	4.5109518429	7.74445005213164e-11	1	3.68840751746952
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	359278.270734	448165.493049	354313.042736	457893.726944	427405.255599	432974.304728	38323.8680639	37381.4085464	40337.2799879	37266.9738465	37626.8832627	39056.1529358	10.7830880362208	3.43069848787	8.72400877853111e-09	1	2.80467098806314
Com_2318_pos	Docosatrienoic acid	C22 H38 O2	334.28578	14.505	Full match	No results	No results	434712.152424	360039.902716	240696.285966	266565.858776	218273.196781	255535.697033	197573.153245	274457.019386	233354.027027	235725.915197	316397.725268	244574.690392	1.18224069424943	0.24152378598	0.273802046534296	0.666666666666667	0.174692100898279
Com_2324_pos	butanone	C4 H8 O	72.05741	1.839	Full match	No results	No results	300244.147846	447029.346395	431326.427006	468632.053162	450238.32499	460393.777586	465655.813608	420796.06573	485110.448878	208903.99765	495193.621394	430281.527729	1.02071979833297	0.029586880872	0.761043959637476	0.472222222222222	0.0626240053790617
Com_2327_pos	2'-O-Methyladenosine	C11 H15 N5 O4	281.1115	3.846	Partial match	Full match	No results	377279.724114	228058.418141	189839.688679	233657.21637	265979.279258	309861.737721	398439.331894	492800.859756	396101.861509	370713.059049	379493.867715	401189.247254	0.657994386769636	-0.603852818243	0.00521691875610782	0.972222222222222	0.51918518278766
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	6380.6249768	343638.380708	317654.001796	329154.860718	317262.390778	340051.954749	312084.008886	340505.369384	378618.297206	355740.55302	311714.919069	351185.08709	0.806958381484374	-0.309433825814	0.341383085247405	0.694444444444444	0.818852708421091
Com_232_pos	Indole-3-lactic acid	C11 H11 N O3	205.07344	8.742	Not the top hit	Full match	No results	13029658.2902	12891367.5458	13556745.9814	12898084.7713	12974755.7285	12235614.8885	122270.577861	127345.54187	123146.171029	124893.39798	121227.545223	121072.507353	104.852524108691	6.71221778154	9.69603596804773e-18	1	5.49811878130414
Com_2330_pos	(8E,10Z)-8,10-Tetradecadienal	C14 H24 O	208.18236	15.007	Full match	No results	No results	145664.361038	420058.75245	202100.012814	168792.138528	230210.239864	183783.798141	118831.289961	345079.630941	271542.689226	118006.086443	492947.253709	259200.666094	0.841182670698292	-0.249508965639	0.71174133419505	0.583333333333333	0.130247046452785
Com_2335_pos	N-trans-sinapoyltyramine	C19 H21 N O5	343.14064	9.938	Full match	Invalid mass	No results	400700.600033	440146.318505	416919.568186	433697.726603	405087.321373	414081.405178	366204.300922	412542.884689	449563.047109	419301.744223	380763.238614	382566.154344	1.0413496450895	0.0584545513875	0.258832177338096	0.666666666666667	0.0500937580394565
Com_2338_pos	N-Acetyldopamine	C10 H13 N O3	195.08922	6.379	Partial match	Full match	No results	383370.030191	389009.474191	400245.525557	360303.430714	399901.916296	303177.745867	505620.875974	434371.116583	482435.414216	468195.917676	486589.577842	461700.193268	0.787628239241933	-0.34441325703	0.00136982433981675	1	0.28612203666419
Com_2340_pos	Triethyl phosphate	C6 H15 O4 P	182.07044	9.628	Full match	Full match	No results	427447.977323	417775.190222	418317.972753	370894.324995	420167.177541	395160.862401	397094.113669	417811.065795	430014.314612	406013.156486	459715.077736	476623.127386	0.946852355969261	-0.0787886131401	0.174173346307307	0.694444444444444	0.0634013973147261
Com_2349_pos	1-Bromo-2-(trifluoromethoxy)tridecane	C14 H26 Br F3 O	346.11295	0.989	Full match	No results	No results	199526.336634	201665.283499	211024.248235	237350.452603	489332.263131	212573.763937	402716.293614	429717.670842	381965.471846	468535.458454	417997.221205	196241.836312	0.675383049030246	-0.566222124288	0.0557321565757375	0.694444444444445	0.491388053549336
Com_234_pos	Perindopril	C19 H32 N2 O5	368.22954	10.315	Full match	No results	No results	12035949.3917	13619275.221	13291623.9834	13406670.3881	10785044.7535	13923360.0661	12974720.0074	12534188.363	12105045.6308	11667072.0101	11109089.6673	13956357.1151	1.03652427489916	0.0517539040658	0.517064940835645	0.611111111111111	0.0412463294846925
Com_2350_pos	N,3,4,5-Tetramethoxy-N-methylbenzamide	C12 H17 N O5	255.10977	1.092	Full match	Invalid mass	No results	293387.253763	273352.857807	300209.896456	270531.186666	267571.039951	305859.831932	335294.976002	394513.727618	357057.191323	475813.356709	428806.249613	371266.854808	0.724118235318835	-0.465702812522	0.000879016234917191	1	0.375043921940067
Com_2351_pos	4-Methoxycinnamaldehyde	C10 H10 O2	162.06767	13.37	Partial match	Full match	No results	377088.543889	411722.474246	368841.315593	416620.280891	379693.912729	435451.726222	414359.433578	458741.362645	459410.908962	403865.275136	458202.394355	489985.657919	0.890057876996297	-0.16802894292	0.0164715037557312	0.861111111111111	0.137299483835732
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	445211.673343	488626.596465	362738.988424	459033.3468	439676.483236	479998.139365	17555.8377814	20124.6827039	22654.3864593	19319.9852135	18049.3314083	23992.9746031	21.9831291753066	4.45832485535	8.73553061916031e-13	1	3.65438522685705
Com_2356_pos	flufenisal	C15 H11 F O4	274.06547	1.192	Full match	No results	No results	421897.105535	417647.55854	464552.893447	487761.474148	447016.48901	442302.312461	47038.6550513	32786.3032771	30964.4886092	33749.2721062	32375.5784342	31960.4904352	12.8362923066387	3.68215664289	9.31651650948117e-09	1	3.02745526667635
Com_2360_pos	PEG n10	C20 H42 O11	458.27154	8.56	No results	Full match	No results	493402.935373	498925.129102	500727.608549	474017.198279	458357.6886	403200.992463	159634.032606	148827.908898	147924.549856	175815.287014	166285.528866	185445.737341	2.87482117603902	1.52347221816	1.40637173723663e-09	1	1.24878571156249
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	286768.0477	301500.071719	392072.978964	350868.138656	341795.010788	326567.157627	450975.962499	299172.11436	387237.907576	291385.950377	300984.97117	437328.278748	0.922700879293367	-0.116065063377	0.487760903266347	0.555555555555556	0.0813557264086568
Com_2365_pos	TETRAHYDROOXAZINE	C5 H11 N O4	149.06843	0.975	Full match	No results	No results	212846.117947	215698.468099	151103.684816	172496.504703	191375.46828	225263.163121	81485.1597428	73149.1287664	72326.1979664	89779.8813737	64714.0298523	81174.0493434	2.52639761871866	1.33708171648	7.0948508081701e-07	1	1.09055747147581
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	330686.806541	348523.04886	272774.777323	326757.986078	354210.526746	346138.789173	362716.612018	382765.302421	348496.445094	466192.585549	365259.955136	361643.694642	0.865337728453998	-0.2086647898	0.033805749893915	0.944444444444444	0.169908493670896
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	364221.650848	277333.462449	307892.783776	313298.915891	246692.855248	403820.570224	381699.455829	369843.635783	461530.924324	351441.134138	356140.15641	277535.412315	0.870379545356886	-0.200283442434	0.184270371126091	0.722222222222222	0.166837570672545
Com_2378_pos	MHPG	C9 H12 O4	184.07316	8.806	Full match	No results	No results	364851.33099	409747.96548	426133.789181	443520.080875	351933.103166	429515.4508	366340.797106	378165.877836	473208.336735	392045.080292	342683.710792	362829.158173	1.04769578422125	0.0672198673441	0.438726629555741	0.638888888888889	0.0573209006268935
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	11336692.8224	11756888.9968	8634042.90713	11199615.0693	12005468.1792	11091319.6606	11890114.184	13142861.8796	11240087.4853	11514998.005	11698941.3147	11631188.6887	0.928370451915026	-0.107227489433	0.186673336966716	0.722222222222222	0.0930412966399558
Com_2383_pos	Lycocernuine	C16 H26 N2 O2	278.19831	13.21	Full match	Invalid mass	No results	358583.750512	383868.853771	412383.070181	408605.779982	373776.020492	415873.268783	411295.938432	377255.718722	455406.169816	394137.150894	438241.119572	436403.259164	0.936464316340784	-0.0947040727832	0.121465458373897	0.75	0.076899357654831
Com_2384_pos	2-(3-Methylcyclohexyl)-5-(trifluoromethyl)pyridine	C13 H16 F3 N	243.12336	6.08	Full match	No results	No results	419341.276856	429769.420225	427943.862874	478771.739154	434977.56913	437437.112844	364668.751335	387256.668647	372270.866168	401923.885588	383388.652908	396491.883489	1.13973988464584	0.188704605135	0.000362133671609578	1	0.15417290221058
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	11455408.4027	11891031.6388	10877662.1091	11704795.5374	11194020.9758	11446293.9784	12911364.8832	12355538.5798	12942990.2858	12277943.3993	11639458.2403	12269825.4417	0.921664869246632	-0.117685833785	0.00296426156370954	0.944444444444444	0.0961431629692477
Com_2391_pos	4,4,4-Trifluoro-3-phenylbutanoic acid	C10 H9 F3 O2	218.05491	8.443	Full match	Invalid mass	No results	398245.472918	414088.153131	434350.845872	429375.97453	452804.669922	428651.104116	98436.0392458	134091.047088	114836.915137	97085.8815424	105227.30367	120173.045199	3.81804185288207	1.93283291747	1.91340495591883e-07	1	1.59022590296484
Com_2397_pos	Mosapride	C21 H25 Cl F N3 O3	421.15716	1.093	Full match	No results	No results	451977.178185	337391.752668	450026.100689	391908.203008	461141.596075	454395.011692	385450.775523	456191.374723	354276.810614	428585.738792	379926.987529	364546.979765	1.07507926426382	0.104443031856	0.304295874480649	0.694444444444445	0.0830044721950804
Com_2398_pos	Palmitoleic acid	C16 H30 O2	254.22367	13.693	Full match	No results	No results	429035.928012	457550.001954	480987.972986	473421.858579	458315.44102	403915.971927	110482.488757	115921.763475	145093.789385	118719.350044	125967.1175	120100.07302	3.67144340639401	1.87634736167	5.66721476510267e-10	1	1.53946363028319
Com_2404_pos	(-)-pinellic acid	C18 H34 O5	330.23926	11.613	Full match	No results	No results	465681.538577	484454.498213	477849.108728	459708.071383	440200.217182	463122.212945	337694.425233	376642.61634	372578.262132	396443.059638	394460.835135	396481.470373	1.2271973030013	0.295367217361	0.000119640064322943	1	0.243276918691429
Com_2405_pos	Benorilate	C17 H15 N O5	313.09384	5.979	Full match	No results	No results	400370.815499	423471.237218	395979.621498	366257.278242	340332.778446	305351.849867	430462.536212	420992.337233	378998.240264	451203.590258	441277.620942	470698.733676	0.860477766267976	-0.216790179681	0.0278980443080951	0.888888888888889	0.182018745156851
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	154537.359284	135174.886246	140985.125761	95732.4711047	146513.786887	164617.254325	156520.591563	131241.630333	190116.633633	239462.397022	170696.198434	212429.935673	0.761095597890712	-0.39385041916	0.0466609512284427	0.833333333333333	0.317199525371098
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	8823507.90091	7595917.94898	7026513.51043	7279662.6494	7565898.90208	5168089.06832	1711453.14975	5066540.45682	5345839.16015	3454448.87525	6574882.6914	7559260.9737	1.46267393290776	0.548608192028	0.0885715688915845	0.861111111111111	0.556244503841651
Com_2419_pos	Ethosuximide	C7 H11 N O2	141.07877	1.089	Full match	No results	No results	224108.055394	398515.30328	404912.577766	452084.560721	333784.831835	382485.216673	382906.487785	370729.3671	323025.686201	351391.292354	364440.989641	457320.742175	0.976031793722135	-0.0349999513019	0.718794114326508	0.555555555555556	0.0504535560229177
Com_2422_pos	IN00458	C9 H6 O3	162.03137	0.534	Full match	No results	No results	237729.267304	307893.274704	306003.223854	303999.585716	281440.803787	238304.108775	330891.978914	289560.308866	305282.99904	257675.845426	237780.28146	249013.883751	1.0030924142624	0.00445452664429	0.958985937039774	0.5	0.00963256363876143
Com_2427_pos	Deferiprone	C7 H9 N O2	139.06309	7.992	Full match	No results	No results	399447.579295	369834.60474	393411.377048	392816.369905	379552.56917	423335.988486	428442.533589	435763.656756	461102.53004	438251.822276	425682.818093	463844.339231	0.888925944158323	-0.169864860811	0.000727021471350615	1	0.139537358174403
Com_243_pos	4-Nitrophenyl butyrate	C10 H11 N O4	209.0684	1.408	Full match	Invalid mass	No results	10987693.9753	10765972.2028	10771539.0524	8226078.92207	10025182.608	11221094.4438	10141967.931	6469480.32238	10901708.5515	8563373.09951	10223203.8526	9031634.15263	1.12047765212743	0.164113874652	0.211048567519708	0.722222222222222	0.144902810159447
Com_2442_pos	Diethyl 2-butyrylsuccinate	C12 H20 O5	244.13035	9.549	Full match	Invalid mass	No results	468694.632461	456235.601331	400773.719764	415371.973384	379770.784627	383043.864784	183691.0733	214248.817445	183002.023137	184969.341301	171107.626819	205606.439404	2.19134875574958	1.13181910923	2.24601351654434e-08	1	0.926722493737419
Com_2448_pos	Narceine	C23 H27 N O8	445.17237	8.699	Full match	Invalid mass	No results	352475.270148	340967.761271	389483.052865	407503.653539	388556.063848	287303.174472	359388.629074	378294.944438	339770.777062	432490.947313	445349.870637	458087.737238	0.897615115683028	-0.155831124002	0.167819902497806	0.694444444444444	0.127962163882564
Com_2454_pos	Tropicamide	C17 H20 N2 O2	284.15141	5.822	Full match	Full match	No results	336645.952388	378530.070772	340477.04762	403385.698266	344672.299957	243647.819017	376543.419559	398633.780642	418654.323615	312011.668553	345881.715702	367679.538161	0.92248120503494	-0.116408577404	0.318380751857384	0.666666666666667	0.104455915518569
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	270931.548378	351478.205792	346264.428662	310835.895099	327786.129206	361359.751445	318101.298601	352892.19709	368475.78735	326714.329342	331828.049902	323614.615127	0.973798164664831	-0.0383053133514	0.563125951832805	0.444444444444444	0.0357025003152996
Com_245_pos	Phenyl sulfoxide	C12 H10 O S	202.0449	0.984	Full match	Invalid mass	No results	13641231.8157	12711550.1151	12456423.5381	12618647.7347	12695229.4467	12659078.4288	11726446.2801	11416593.0139	11555400.4239	11191787.1453	10269915.2018	11024467.8998	1.14285341716397	0.192640374776	0.00030631994141869	1	0.158371090545914
Com_2462_pos	Benzyl formate	C8 H8 O2	136.05225	8.447	Full match	No results	No results	268906.604267	324806.990165	273252.807185	365714.202651	262622.949943	315884.260673	170027.568055	183070.776813	193390.869651	162975.15857	168484.894136	185458.562305	1.70319210051754	0.768241163633	3.68634458107118e-05	1	0.622860488831286
Com_2468_pos	13-Tetradecynoic acid	C14 H24 O2	224.17696	13.945	Full match	No results	No results	256643.367123	320033.630203	206742.559062	312619.467524	267165.540937	267573.533617	48473.0892179	36443.6352817	39632.4816297	39106.6523967	44160.8063017	36633.9693231	6.67119602340644	2.73794543343	1.767205749107e-09	1	2.23724458378169
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	238698.51947	201047.13544	315733.940035	307628.207061	310481.036148	307630.185484	237880.845734	348011.21415	370079.4286	346525.930402	284206.004271	383990.845818	0.853110018182799	-0.229196289508	0.168432424071473	0.75	0.188475995850531
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	414260.780517	312441.816954	401563.398459	406114.859958	413199.662467	409790.986832	413818.318571	398861.225717	429156.315361	399081.392043	412126.826767	418357.132539	0.95386030187913	-0.0681501038599	0.311820379768505	0.638888888888889	0.0611093654455648
Com_2478_pos	Propofol	C12 H18 O	178.13532	13.704	Full match	No results	No results	237099.570675	247806.082526	237350.778915	216364.477661	212900.774298	198783.946732	387354.346646	403761.34302	458834.646222	434591.293572	394012.785453	447025.531205	0.534651707574143	-0.903328723724	8.77408965706136e-08	1	0.740917932498507
Com_2481_pos	Methyl 3,5-di-tert-butyl-4-hydroxybenzoate	C16 H24 O3	264.17155	12.468	Partial match	Full match	No results	258350.054593	273833.182299	290872.766609	296486.873601	322037.318033	327968.08328	360216.450322	350779.037677	372742.108047	345818.857231	364433.520135	363634.221737	0.820137391114489	-0.286062481649	0.00225048185270525	1	0.238120197118676
Com_2486_pos	Ethopabate	C12 H15 N O4	237.09934	9.237	Full match	Invalid mass	No results	309581.975334	329268.739509	299033.788074	303121.537671	449270.904543	254702.513198	29321.0798953	35067.1476066	31715.3104524	30371.9751763	27294.0888186	33095.049724	10.4084932110675	3.37968932642	1.67438446945686e-08	1	2.75413317791465
Com_2496_pos	Valienamine	C7 H13 N O4	175.08413	0.983	Full match	No results	No results	336363.114512	392058.859018	362524.877729	356067.658852	443894.438985	324353.266366	362761.035246	373515.513049	407015.153166	374998.000386	419930.484618	386373.373357	0.952967543982884	-0.0695010149938	0.343437543560661	0.722222222222222	0.0618759969637159
Com_24_pos	Oleamide	C18 H35 N O	281.27083	15.006	Full match	Full match	No results	22879141.237	80065845.1324	39092957.492	32107812.5137	48083678.3567	37163681.8699	12659477.1904	72401361.8518	48001075.3764	13071728.7444	139434950.524	55293900.5878	0.760990490178658	-0.394049669881	0.977201270282341	0.555555555555556	0.0527881759543353
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	281762.523726	351239.36407	292034.384236	393950.532536	346161.664571	387462.671435	338107.393578	444311.347521	265348.472475	284997.257426	317654.34776	302781.038787	1.05089662619157	0.0716207623395	0.563690801843612	0.638888888888889	0.0671172916213214
Com_250_pos	5-Hydroxyindole-3-acetic acid	C10 H9 N O3	191.05785	3.764	Full match	Full match	Partial match	13508937.7622	12985545.8975	10716426.0899	11532628.1912	9929232.91245	9944529.35808	10163165.8472	11737216.6467	9256156.20657	10939466.343	11109154.2755	11149441.7272	1.06623767525343	0.0925290653855	0.377044096176492	0.583333333333333	0.070638133761279
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	261507.563498	274558.082301	331893.564402	258295.455356	297353.789261	309284.132291	338151.592518	239433.251019	297415.215289	307818.460905	285401.69825	303907.285265	0.977859992542786	-0.0323001762575	0.739727852594747	0.583333333333333	0.0253801920306481
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	376258.430278	368632.821006	448869.816262	380333.916114	389813.207738	389425.574244	306441.049942	355487.535225	322740.715976	249180.860427	296461.084577	302046.708034	1.28431988972038	0.361004583951	0.00174787530804902	1	0.300134634139098
Com_2527_pos	DL-2,6-Diaminopimelic acid	C7 H14 N2 O4	190.0949	0.976	Full match	No results	No results	181063.368973	205522.367631	90567.5851048	131411.852169	174323.746827	150494.964039	35698.1007527	36831.3674336	36002.9125997	38252.7572143	35597.6571407	39298.1073526	4.21048396250889	2.07398606944	6.4570556139299e-05	1	1.66072112757079
Com_2532_pos	Pagoclone	C23 H22 Cl N3 O2	407.14143	1.33	Full match	No results	No results	287060.954202	273812.00564	255562.609871	336586.511195	274895.318252	281250.395454	352219.800143	436531.159237	348911.779399	293721.158397	379134.562978	333148.003274	0.797310506915717	-0.326786413899	0.00813582055775723	0.944444444444444	0.263588825895652
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	406421.236038	383348.744401	407301.585423	381584.00724	360759.345994	366161.779333	415240.596296	378305.799764	400223.59241	420178.46312	347221.191006	385574.135156	0.982457786950037	-0.0255326741484	0.647423098358972	0.611111111111111	0.0199236505941775
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	224875.100532	314245.599053	324922.125365	344064.610037	347137.6978	386256.100255	340518.046593	332593.649249	414383.941462	333871.615906	357702.201655	431600.629829	0.878241057534707	-0.187311113239	0.159513159118026	0.722222222222222	0.16275665481627
Com_2539_pos	Desaminotyrosine	C9 H10 O3	166.06266	8.808	Full match	No results	No results	304249.344505	339386.97558	316704.620055	364954.156089	298661.477124	324887.306428	281074.512857	266656.189959	364418.354649	311848.560597	276444.080462	240818.031726	1.11921492579467	0.162487107453	0.109924474978755	0.805555555555556	0.140649800886341
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	303816.205743	327614.031544	314021.222694	343106.32033	290649.452131	366979.9733	28089.1923298	26344.8872003	28354.5954472	36598.189736	31415.613906	33681.6866235	10.5493455396598	3.39908159468	4.10115924539175e-11	1	2.78860961199855
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	202841.773458	172089.251581	221337.74376	225857.326103	171906.795164	219631.936655	197616.738661	230944.95583	215663.913621	254624.085856	250303.168294	312595.422317	0.83028305182554	-0.268324845355	0.0538813569501828	0.805555555555556	0.214832785048537
Com_2546_pos	Torvoside H	C45 H74 O18	902.485	12.223	Full match	No results	No results	416689.950978	411887.07835	374847.356696	374112.933312	376127.744754	391353.901751	350070.791843	410898.912549	425669.751727	364449.505871	391784.436128	429909.843947	0.988298856915461	-0.0169807229225	0.810482059209279	0.555555555555555	0.0117873537349984
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	399296.982661	347867.699757	374498.64041	390015.364419	389554.512989	356320.559408	319195.703695	383798.680066	306308.583632	350499.403509	349476.896385	387853.260632	1.07649551451295	0.106342308169	0.127594298305732	0.777777777777778	0.090053779344212
Com_2551_pos	(+)-cucurbic acid	C12 H20 O3	212.14067	11.581	Full match	Invalid mass	No results	407438.86589	400270.121633	379423.787491	394054.202207	412108.720981	350232.277287	394282.991406	395321.641737	392545.247457	338536.743881	356211.549706	346888.661988	1.05384560128072	0.0756635134805	0.194287369208055	0.75	0.0628516693727786
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	402211.334391	395726.562307	398387.543335	392093.960196	376347.680383	420902.252544	207914.037189	199090.625778	234126.366924	201041.150061	235548.272223	179308.695863	1.89786317754016	0.924375988039	5.65916784643732e-06	1	0.761929186655217
Com_2556_pos	(2S,3S,4R)-1,2,3,4-Octadecanetetrol	C18 H38 O4	318.27575	14.565	Full match	Invalid mass	No results	264496.767342	273859.061862	295753.604668	270812.30999	259936.334927	282309.941258	328131.052032	132485.514274	267327.028054	267497.919622	331364.616905	278799.299525	1.02588592991015	0.036870324023	0.657283755798881	0.555555555555556	0.0795814314693533
Com_2560_pos	saccharopine	C11 H20 N2 O6	276.13103	0.989	Full match	No results	No results	332343.608023	402518.832497	324858.944851	399999.537871	384574.750859	286466.128048	278014.308167	307126.320804	398607.355271	218009.469538	269133.551128	362278.898011	1.16233732550166	0.217028818488	0.158902587739508	0.777777777777778	0.192023025251238
Com_2562_pos	MYRISTOYLLEVOCARNITINE	C21 H41 N O4	371.30209	14.746	Full match	No results	No results	12088.3980296	10675.296243	17705.8617086	13329.6243534	8379.65009423	10348.3149132	347654.463864	315999.460463	342877.674357	408137.95739	362031.749676	426693.587401	0.0329160903329096	-4.92506320251	1.38189402598681e-08	1	4.06091508190681
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	214330.160213	185565.617909	208799.676489	182960.206591	200858.958356	204953.693505	305047.124765	287968.444758	366601.27264	316622.990599	287777.915093	395746.843484	0.611026609193319	-0.710692886504	6.91487260031712e-05	1	0.575413908937332
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	249432.872251	204157.210136	311375.809884	254055.026148	245451.448013	264423.531818	237800.398396	261488.070212	435035.120297	260517.744692	252518.060071	259151.490362	0.8959192188915	-0.158559438228	0.398868260714521	0.611111111111111	0.112170021984515
Com_2574_pos	AMPA	C7 H10 N2 O4	186.06368	1.09	Full match	No results	No results	355137.116692	371047.562517	380581.444457	347118.702448	355682.552745	282869.668963	265868.885934	330034.858416	270052.399053	336330.868511	332608.155902	303479.524338	1.13819944146986	0.186753376633	0.0606622533619177	0.888888888888889	0.15326030861951
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	318668.997597	330552.378604	342825.792885	318035.68129	288713.92292	294873.355958	27608.287075	29217.173256	24737.4408123	24289.4073666	36704.3817362	29935.8316701	10.9782737722043	3.45657931717	4.89600745522758e-09	1	2.84090694605576
Com_2580_pos	13S-hydroxyoctadecadienoic acid	C18 H32 O3	296.23392	13.243	Full match	No results	No results	290391.553618	312146.869155	348798.558878	311866.425409	311924.192714	304695.727548	145897.032247	148022.56835	177145.61937	147834.510651	121483.758294	144476.679589	2.12442981867578	1.08707568447	1.49925738146174e-06	1	0.895748409792125
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	367409.432788	381289.203371	432283.453994	319074.647771	318694.518234	339640.880817	302917.053803	363212.290691	352153.779402	316818.640137	289122.918848	299725.952951	1.12185421849018	0.165885214337	0.0974339535576328	0.833333333333333	0.133366357493676
Com_258_pos	p-Bromophenylboric acid	C6 H6 B Br O2	199.96518	0.872	Full match	No results	No results	9379992.19534	11396266.8758	8951637.30519	10191240.8986	10797185.4636	8069322.43008	10913429.7798	9896631.82463	10247606.6483	11023758.2592	11104415.3446	12774132.4164	0.891232081525169	-0.166126928834	0.093904988570472	0.777777777777778	0.1402972393827
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	324745.758235	321601.957678	324847.702331	239006.725234	320946.504079	301712.041918	322481.426392	362619.632556	390692.958691	394998.540975	323583.481788	344298.867905	0.857007618294785	-0.22262006578	0.0302434294248932	0.888888888888889	0.185225199691451
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	12605413.4115	11420749.5046	11386785.1766	11736102.8201	11689665.943	12194420.2192	12670361.3358	11478134.9162	12119449.1493	11939324.3994	10920145.916	12098921.7122	0.997287515252446	-0.00391860527819	0.932977973090074	0.555555555555556	0.00344884762318162
Com_2609_pos	Miglitol	C8 H17 N O5	207.11027	0.987	Full match	No results	No results	352852.968793	371858.693304	369491.334734	348530.048091	417644.831114	381465.650569	335203.45047	351741.445389	397927.041674	373090.749087	386943.898399	395926.158938	1.00045107456178	0.000650616306148	0.98715292660031	0.555555555555556	0.0020809299037962
Com_2612_pos	Butyl benzoate	C11 H14 O2	178.09898	11.941	Partial match	Full match	No results	237735.117098	216280.937804	198523.625143	225819.290985	234938.927338	245795.716285	308863.927119	347564.565794	306708.703023	286358.450273	322217.851927	307122.839362	0.723369879285426	-0.467194568652	1.58126884480006e-05	1	0.383565264592291
Com_2616_pos	Ophiopogonin B	C39 H62 O12	722.42718	9.641	Full match	No results	No results	396648.872806	337420.733977	425810.632628	378906.306138	355862.660515	398599.264635	48205.0873773	40944.8697476	41123.7920244	48594.0774846	48939.7944488	52699.2137855	8.17537466342492	3.03128484837	6.71634586160802e-12	1	2.48481166421606
Com_2619_pos	3-(3-Bromophenyl)-1,4-oxazepane	C11 H14 Br N O	255.02571	1.289	Full match	No results	No results	13862.8410575	14874.22251	14122.9399798	14541.7408711	15426.7379472	14065.1899736	397265.866653	330920.427949	373970.490031	399684.272957	374572.761877	369872.498803	0.0386832576205699	-4.69214689664	7.21684127341445e-14	1	3.84223717632482
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	374871.39496	328083.232076	360662.992617	410558.253645	321331.436149	396422.544252	365698.973873	330276.147239	351819.85503	327642.195903	296520.135942	304181.474562	1.1091983382218	0.149517360076	0.0795945245442899	0.777777777777778	0.120922378537269
Com_2631_pos	Sucrose octaacetate	C28 H38 O19	700.17957	6.502	No match	Invalid mass	No results	237193.909783	305893.088571	330112.952612	347742.557433	319751.294691	314010.649809	353128.523266	267240.068073	333211.968841	315378.080179	287532.070778	335589.503397	0.980246206610112	-0.0287839411247	0.753671353365912	0.583333333333333	0.0265594348146883
Com_2636_pos	Harmine	C13 H12 N2 O	212.09445	7.848	Full match	Invalid mass	No results	300311.622748	308634.796232	314483.964492	316883.158885	316872.655689	322633.302933	293286.027291	313877.55	320789.879217	311620.502663	290249.843625	349519.56667	1.00025334993101	0.000365460396349	0.950247459175212	0.583333333333333	0.00231345890757973
Com_2641_pos	PEG n5	C10 H22 O6	238.14087	6.516	No results	Full match	No results	196885.308488	187160.280965	206717.213736	158265.33104	189038.472527	194449.209193	107048.281441	128346.007109	129111.504828	137234.827439	127489.699328	120469.463908	1.51062577319475	0.595146306416	1.12360666114182e-05	1	0.487015405350763
Com_2645_pos	9-Oxononanoic acid	C9 H16 O3	172.10958	10.006	Full match	Invalid mass	No results	174807.852501	209038.130084	202907.648227	222419.27422	214491.584047	201343.075556	336815.920535	350414.790137	362256.852823	312610.327398	355698.328537	405469.659617	0.576944967996579	-0.79349438119	5.37406287575082e-07	1	0.649685119108971
Com_2646_pos	sulfalene	C11 H12 N4 O3 S	280.06232	1.145	Full match	No results	No results	329835.061811	295742.578971	298351.319854	48676.6601585	379937.473064	300834.254815	316367.108123	315922.659587	270163.888266	344062.645181	401441.167544	335334.476035	0.83365303482518	-0.262481033867	0.333733313785609	0.694444444444445	0.403024673175199
Com_264_pos	Sedanolide	C12 H18 O2	194.13011	11.889	Partial match	Full match	No results	10610150.2165	10751314.6019	10865125.9854	10594082.8327	11210699.6248	11354386.3241	10751998.5993	10807750.7918	11144512.464	10861398.7943	10154017.9589	10772620.9881	1.01385374679755	0.0198495517614	0.441390739617457	0.555555555555556	0.0163060513958094
Com_2654_pos	Cefepime	C19 H24 N6 O5 S2	480.12327	7.334	Full match	No results	No results	337776.75689	403672.590284	364400.632776	262197.478665	381718.642262	335007.309795	353678.92358	404983.618467	387341.886462	356625.193505	362608.063783	354191.959987	0.939328450727064	-0.0902983881476	0.324691872235403	0.638888888888889	0.0832042804319115
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	311297.152155	268032.409625	319699.595976	258644.354699	243330.250208	313002.2034	287821.493763	218908.537843	270380.255144	254902.141043	256208.411162	299120.929529	1.07979642449652	0.110759344747	0.272121121319117	0.694444444444444	0.0900266943580043
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	9044455.99977	10569192.8186	9383102.07376	8530896.2006	9591938.40836	8320276.34254	8571167.66083	8722942.69586	9007027.88721	8658712.43453	7586654.65449	10504718.524	1.04502512502166	0.0635376287257	0.431802302898181	0.638888888888889	0.0538276027161375
Com_2662_pos	N-(2-Oxotetrahydrofuran-3-yl)octanamide	C12 H21 N O3	227.15156	9.619	Full match	Invalid mass	No results	266364.011751	328154.359504	300201.100121	325065.704827	235098.571075	330015.663616	344928.628138	365943.592009	368553.560182	314527.416922	342224.803376	399345.171781	0.835813646958165	-0.258746780068	0.0224323272105126	0.916666666666667	0.2179410248732
Com_2675_pos	Isohomovanillic acid	C9 H10 O4	182.05761	8.238	Partial match	Full match	Full match	296995.01546	313321.124049	350814.771396	347937.962224	308027.411948	320065.876625	323367.232349	323232.041508	360253.37031	290035.175273	304189.283037	320881.251344	1.00791058133532	0.0113676531371	0.843321955808115	0.527777777777778	0.0123383334364217
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	328868.507911	329091.556816	331994.468535	273354.893855	254714.678865	321904.244207	303493.276847	351547.214604	380886.858656	382860.364371	354075.356056	220850.92865	0.922864739346796	-0.115808881657	0.501348218873392	0.722222222222222	0.081275564277615
Com_267_pos	Olopatadine	C21 H23 N O3	337.1665	0.981	Full match	No results	No results	10940944.4504	10755478.4775	10753354.9043	10451737.6887	10624092.7703	9740911.35778	10285451.904	10007259.2915	10083698.5256	11135529.7124	9792437.71896	10478354.4393	1.02401622620095	0.0342385759572	0.362102256699094	0.666666666666667	0.0285237622056753
Com_2688_pos	Oxibendazole	C12 H15 N3 O3	249.11048	12.317	Full match	Invalid mass	No results	201325.159779	240725.481577	252945.548606	195075.341734	286692.444573	293746.037623	269712.051591	281414.318018	304497.414884	223884.194828	283800.267589	307540.264172	0.880097749220685	-0.184264327405	0.147607503040069	0.722222222222222	0.159314774878231
Com_268_pos	benzoquinone	C6 H4 O2	108.02094	1.083	Full match	No results	No results	4688459.92123	10641337.6129	10643192.758	3288227.06119	4453220.22118	9861161.98204	12040806.5762	11727259.9881	10708248.1992	10951514.7409	10960464.904	10474715.3716	0.651714598249723	-0.61768778355	0.0543379513733345	0.944444444444444	0.632502275059071
Com_2698_pos	Brivanib alaninate	C22 H24 F N5 O4	441.18324	1.099	Full match	No results	No results	103140.085299	119988.663696	122610.597954	107352.948133	152031.796402	109806.774666	300008.680614	391344.248489	365584.443022	349634.923583	295288.343294	298289.150796	0.357438662742455	-1.48423240139	1.09343813749908e-07	1	1.21853615338048
Com_2705_pos	Phytosphingosine	C18 H39 N O3	317.2917	14.271	Full match	No results	No results	248762.856403	277691.293169	254354.706444	275099.440128	227036.530583	263011.850113	27752.8405948	27327.1081746	26052.1496877	21895.5836472	19267.7250356	33135.8675545	9.9462394545729	3.31415116428	5.78854434952492e-08	1	2.729902764717
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	287918.121739	288586.587891	295005.904965	286831.895693	276396.803694	309127.251572	300489.460333	320183.951254	386821.310073	237201.327581	289099.314993	386959.438767	0.907906913901437	-0.139383706773	0.332358358727377	0.75	0.0984951969817678
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	272304.848267	294729.758953	306302.321462	295976.249127	284773.93878	255835.026295	290553.271664	389105.381222	368057.622248	327209.54562	369155.535591	310025.750646	0.832440595266142	-0.264580772821	0.0104942802775433	0.916666666666667	0.212529318629651
Com_2718_pos	Pirimicarb	C11 H18 N4 O2	238.14324	14.696	Full match	No results	No results	70129.8760395	45356.9594558	57827.3556243	45871.4803816	50344.39344	56270.5461388	208854.273296	296829.071223	280842.431349	373069.638391	298183.900952	376950.848304	0.177574129187382	-2.49350668444	5.73430532591336e-08	1	2.03410450870539
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	7433375.11636	12090183.8877	8224602.39741	11621312.6036	7585984.11803	7245196.30792	7637038.62564	7426521.85069	11053938.356	11457103.2254	10623734.0756	7483773.84837	0.973394407087539	-0.0389036096589	0.810226310013773	0.5	0.0384732812292549
Com_2722_pos	4-Bromobenzaldehyde	C7 H5 Br O	183.95231	0.871	Full match	No results	No results	259286.010449	358045.343398	220933.071341	353772.237807	304894.31062	308185.105768	280720.062563	293863.227075	313644.480552	346308.430156	311569.770475	354578.769647	0.949718825510501	-0.0744276436375	0.485760330889015	0.583333333333333	0.0739327579045644
Com_2726_pos	Dimethylaminopropionylphenothiazine	C17 H18 N2 O S	298.11536	6.107	Full match	No results	No results	333326.062738	344409.301647	382953.218355	358979.145859	349771.230058	336991.001042	238917.134087	228910.637465	238273.397687	235968.204377	235209.259955	241665.158077	1.48450556822447	0.569982504732	1.16833067142214e-06	1	0.465807731287495
Com_272_pos	UNII:5Y5LZ9A0KV	C18 H24 N O2 S	318.15269	0.981	Full match	Invalid mass	No results	10034076.6131	10151116.6808	10640880.6356	10254771.629	9821529.09348	9898130.26487	9175555.68587	9374281.97349	9562141.83798	9290093.82316	9364682.30222	9893272.64401	1.07307579570255	0.101751983105	0.00135714510734552	0.972222222222222	0.0832994420474647
Com_2730_pos	Midostaurin	C35 H30 N4 O4	570.22716	8.124	Full match	No results	No results	320372.80303	360189.82756	302535.715696	317554.641982	372888.624038	372935.989932	328749.248325	372036.570412	366646.721104	340893.709981	378397.507028	370535.279754	0.948647133938818	-0.0760565437686	0.246293212248082	0.666666666666667	0.064902973344719
Com_2732_pos	LINUSTATIN	C16 H27 N O11	409.1594	1.089	Full match	No results	No results	223247.117637	272149.949776	297219.636572	230750.72548	273893.804901	278279.46151	300384.863415	265777.09114	164751.066627	248830.120436	286105.256048	339378.598391	0.981506478364792	-0.0269303047569	0.999316477685409	0.583333333333333	0.000201081665943389
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	250905.548287	223766.601983	251650.14725	230636.538188	240917.082136	238034.086705	191479.799752	233591.873836	252466.039592	206597.724354	213658.79059	222594.04997	1.0874907240329	0.121003095261	0.0863346131147142	0.777777777777778	0.10278806701201
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	309685.484023	298742.857762	308073.358243	316259.681837	300113.882475	300456.67635	272598.645096	299102.859289	265041.923927	315364.617531	270790.798724	291785.676314	1.0691948975827	0.0965248578735	0.0562792327452296	0.833333333333333	0.0811323673278561
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	326562.005951	285570.393348	391188.434054	351534.568524	331043.857925	312300.058219	333571.719003	331482.363447	291911.585756	324843.599673	271744.599092	304047.923228	1.07568765736759	0.10525922977	0.226795263148831	0.666666666666667	0.0839085895815502
Com_273_pos	3-Succinoylpyridine	C9 H9 N O3	179.0579	6.79	Partial match	Full match	No results	11052368.2078	10407680.4841	9796666.97352	10209612.5437	9952824.70935	9892590.14774	10612918.6439	11861797.49	11055614.6315	10215839.4424	10113185.8073	11413013.5674	0.939321545370219	-0.0903089939806	0.0821231430976745	0.833333333333333	0.0730546145658174
Com_2744_pos	UNII-0B44BS5IJS	C6 H9 N O	111.06817	1.084	Full match	No results	No results	294415.110903	182627.950026	271244.265851	296448.366873	309724.993371	230897.021871	363856.081006	372301.648036	335346.967908	350331.652502	347806.457027	370317.92722	0.740834952683759	-0.432775928155	0.0115347376367121	1	0.372574978664059
Com_2745_pos	Deoxyuridine monophosphate	C9 H13 N2 O8 P	308.04143	1.304	Full match	No results	No results	300835.802399	248517.818864	389743.23985	241116.839046	241780.697841	224193.714656	18163.0104846	17248.5307612	17190.1036804	16744.9500164	16892.3871384	18371.2043692	15.7364035809235	3.97603395792	2.60553959250237e-07	1	3.23545277802144
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	122700.981986	106629.73125	110065.868855	105179.731893	110752.484273	111957.249595	131228.133768	118793.663955	138555.856791	151919.213291	163161.491634	222537.382608	0.720458988914396	-0.473011785478	0.0173886227457529	0.972222222222222	0.364080187741646
Com_2748_pos	Rubrophen	C22 H20 O6	380.12701	0.954	Full match	No results	No results	261919.565176	384561.518455	247869.810149	317340.420242	379232.490337	368331.772925	306852.459815	339826.886096	315086.051922	297883.603821	244343.422534	327889.437867	1.06953162093439	0.0969791367254	0.550555329838887	0.666666666666667	0.0678707018607357
Com_2754_pos	3-Hydroxyvalproic acid	C8 H16 O3	160.1096	10.782	Full match	No results	No results	329542.833635	307055.416329	317567.296453	295676.569508	307381.520566	306896.650154	323308.316027	286361.431375	312240.579122	305982.969275	337826.661276	368828.114884	0.963594709102947	-0.053501622826	0.403558879266451	0.611111111111111	0.0408607610246858
Com_2756_pos	prohydrojasmon	C15 H26 O3	254.18711	11.256	Full match	No results	No results	228923.821379	204379.681701	312375.722463	212793.856977	208217.454858	203037.379838	216204.464272	213887.241011	233059.043285	220926.385734	241624.642804	344865.028224	0.931428556833655	-0.102482980207	0.50852720198223	0.777777777777778	0.0810772962159718
Com_2769_pos	nylon cyclic dimer	C12 H22 N2 O2	226.16754	6.124	Full match	Invalid mass	No results	337731.693428	335846.097798	315642.448539	308872.115547	318450.618902	356611.927637	318653.011153	374643.938845	359079.881473	350128.343288	314489.098253	324929.84614	0.966321364904804	-0.0494250357931	0.384315719285147	0.666666666666667	0.0394051319010414
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	267854.918571	265502.591123	268746.333935	252575.918099	252957.821946	254624.305353	256148.871918	248369.384787	270058.97187	259480.494394	207765.456515	252397.521154	1.04553623729075	0.0642430652309	0.272193670584052	0.666666666666667	0.0561693896304139
Com_2775_pos	10-Phenyl-1-decanol	C16 H26 O	234.19767	12.111	Full match	Invalid mass	No results	331656.812358	307053.01255	329088.254694	322614.222562	293936.66012	335166.52442	245343.006765	245895.267989	247066.747721	259523.472977	230832.54269	245728.006488	1.30190569015365	0.380624943684	2.8185622202523e-06	1	0.311195182379736
Com_2776_pos	GLYCERYL 1,2-DICAPRATE	C23 H44 O5	400.31813	0.527	Full match	No results	No results	246122.27096	249278.973345	221461.323332	242904.116575	333041.931243	212079.357199	263550.134186	316721.594221	306952.340843	306560.949515	277753.573318	304596.970443	0.847282158189415	-0.239085605338	0.0431843595270131	0.833333333333333	0.206355197771324
Com_2779_pos	Nelarabine	C11 H15 N5 O5	297.106	1.09	Full match	No results	No results	150315.030495	172866.787403	236903.187001	171620.5531	126276.69958	163830.490783	274802.588773	304895.947985	365638.879227	277643.872427	367021.5597	218114.387711	0.565125274024005	-0.823357382793	0.000615505847622739	0.972222222222222	0.677536722191373
Com_277_pos	adrenaline	C9 H13 N O3	183.08893	1.128	Full match	No results	No results	8319627.93708	9946599.79233	8643252.07092	7879612.2521	8817012.0012	8315249.23614	8591905.81363	8049493.2137	8198841.69267	8033744.20625	6894350.60271	9765370.42884	1.04820247719814	0.0679174235878	0.400701819806166	0.694444444444445	0.0587312528471356
Com_2782_pos	U-44069	C21 H34 O4	332.23156	14.56	No results	Invalid mass	No results	253429.950847	224371.003364	236996.33195	217836.564531	242802.102331	252281.687805	332218.023454	310362.337737	357404.81465	333911.418876	211126.519618	369998.056381	0.745536217907291	-0.42364965502	0.0187972655387928	0.833333333333333	0.330182234017597
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	264835.062191	296875.365113	313340.672246	239335.131922	327672.977639	331435.177189	320950.260078	332816.727572	259726.712105	331305.429812	360250.45835	338921.68707	0.912304831413653	-0.132412137506	0.211459182496259	0.777777777777778	0.110524478648519
Com_2788_pos	3,3'-Dichlorobenzidine	C12 H10 Cl2 N2	252.02088	0.946	Full match	No results	No results	265183.475194	288429.770661	236503.944404	301996.48678	265260.079778	265881.152528	260769.996812	295907.088142	293928.123652	296306.735016	271350.621102	316090.798247	0.935942434801357	-0.0955082953998	0.163130284959008	0.722222222222222	0.0793724196986804
Com_278_pos	Adenosine 3'5'-cyclic monophosphate	C10 H12 N5 O6 P	329.05004	1.434	No match	Invalid mass	No results	6337915.72435	5458988.79486	3603535.86937	11535663.6779	7496125.39507	7140189.97572	6267591.51222	5374774.04817	6791706.92088	7176987.58907	8111611.15714	5479183.07115	1.06047073999565	0.0847048152621	0.959754857568848	0.527777777777778	0.0166433584090784
Com_2798_pos	melicopicine	C18 H19 N O5	329.12499	9.368	Full match	Invalid mass	No results	317766.371759	318179.247995	342278.813006	274760.765243	325694.203867	285691.127137	314431.159632	294252.323136	346338.717442	294759.909598	259324.084086	285303.467631	1.03898823606564	0.0551793194338	0.469052405533393	0.638888888888889	0.0464965314624472
Com_279_pos	19-Nortestosterone	C18 H26 O2	274.19222	11.582	Full match	Full match	No results	9541956.02992	10677390.1775	10525709.3442	10623849.3665	10101673.6857	10266694.7594	9865729.77304	10055719.6603	9765320.9904	9614278.47613	9043687.66825	9748626.25304	1.06272507503616	0.0877684226624	0.0241563191990665	0.861111111111111	0.0717256248809975
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	263254.456324	239891.842484	356949.262066	296606.942332	267783.479098	285295.274331	336485.787044	265509.649982	354507.386796	269068.636237	361767.130309	291200.830722	0.910165225940758	-0.135799627589	0.262906096723816	0.694444444444444	0.111336089985766
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	252280.887158	356493.69796	342500.044293	364117.327455	310952.538855	305692.354757	290018.322401	294356.615907	322688.241459	337563.671248	275949.51634	262017.244667	1.08383472118835	0.116144770435	0.285698954742649	0.722222222222222	0.0908234682433899
Com_281_pos	Sevoflurane	C4 H3 F7 O	200.0082	0.941	Full match	No results	No results	10461755.2361	10422842.722	10583929.583	10125768.3169	10992987.0874	10611409.5993	10716630.4992	10294313.4331	7236957.95987	10372518.3761	7247705.87422	11398049.9367	1.10359547068947	0.142211440793	0.227941795657153	0.638888888888889	0.135856746000115
Com_2822_pos	MDMA	C11 H15 N O2	193.10988	1.082	Full match	No results	No results	88527.2931866	105999.370101	128689.111145	66104.0487545	87310.8235665	97717.6087672	87481.4941077	99654.3017017	108978.526417	124891.76612	91813.2765626	95370.0547711	0.94435752569142	-0.082594939865	0.521910671422536	0.611111111111111	0.0832151121767979
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	267949.920431	244609.104308	228313.323187	268168.168833	266126.525611	260859.389749	294578.164686	262684.485183	252598.160449	306160.536951	284581.038887	329781.524981	0.887679561878097	-0.171889114168	0.0391943869217656	0.805555555555556	0.138351664612932
Com_2828_pos	3413	C11 H16 O	164.11974	11.896	Full match	No results	No results	246160.66353	279637.035416	213666.857721	257663.856469	309693.798753	345649.04069	260422.45974	321457.429351	272615.986541	281497.837857	203298.805905	302120.788733	1.00673684342466	0.0096866184967	0.962353642859595	0.527777777777778	0.00545530152608999
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	316668.925427	329099.872522	326631.74138	360849.318417	358493.259256	337995.040552	171595.444122	161842.036873	206717.57239	169402.745122	177345.734628	209184.804933	1.85180161767954	0.888929551881	3.44947052407037e-06	1	0.732674571693013
Com_2836_pos	Traumatic Acid	C12 H20 O4	228.13542	11.412	Full match	Invalid mass	No results	152592.550783	213764.608149	201859.297092	163806.415095	219927.501477	212437.497885	198403.677032	204821.734427	233741.28599	225639.952388	226108.276461	228972.366265	0.883660240978858	-0.178436321284	0.09974837365802	0.805555555555556	0.155481623344782
Com_2846_pos	3,4-Dimethoxybenzonitrile	C9 H9 N O2	163.06299	7.606	Full match	No results	No results	310550.196589	277228.184558	317909.034774	299268.392005	299475.935326	305599.93671	265526.751882	244424.617186	243776.489864	226038.937149	235437.873199	243659.329008	1.24071310422774	0.311169553052	2.35718169292224e-05	1	0.255253623693773
Com_2850_pos	Oleoylethanolamide	C20 H39 N O2	325.29667	14.933	Full match	No results	No results	313743.676496	306572.482242	287275.75684	266521.648536	189699.399987	252198.390846	184049.213715	212330.956166	316454.731307	294082.739553	272237.700484	313895.264797	1.01441306938914	0.0206452379534	0.863736216936069	0.555555555555556	0.026383379640863
Com_2856_pos	THREONIC ACID, L-	C4 H8 O5	136.03768	1.245	Full match	No results	No results	286342.383485	274758.255053	247757.871337	237262.368211	264954.751802	269441.580854	268254.178112	355558.40548	316530.891222	289149.726612	256403.077504	349176.560752	0.861283092727746	-0.215440583924	0.0525020528041074	0.805555555555556	0.169751976918206
Com_2859_pos	Vanillyl alcohol	C8 H10 O3	154.0627	8.474	Full match	No results	No results	272731.192089	304418.981894	272589.445758	276637.436616	248711.227043	347008.071278	174164.077586	128808.044158	141929.14865	139507.929993	136087.625979	160346.059349	1.95505507577567	0.967209250207	1.34804466567944e-06	1	0.791978268803702
Com_2866_pos	piperacetazine	C24 H30 N2 O2 S	410.20396	7.967	Full match	Invalid mass	No results	283665.285171	339093.560024	287060.743985	309210.037987	311414.840711	313605.171487	312409.796722	341800.383736	308125.346196	314563.50817	313134.180809	330716.899312	0.960067436683612	-0.0587923482702	0.217648990928715	0.722222222222222	0.049476545629413
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	166855.827293	240480.784459	255409.423468	176280.265994	225710.374236	197899.846099	13650.040129	17307.5964031	12477.5999676	13989.4761957	8588.62083287	11230.3997482	16.3461353820094	4.03087768326	1.69930581011094e-09	1	3.31411700734539
Com_2874_pos	Methyl N-[(benzyloxy)carbonyl]serinate	C12 H15 N O5	253.09385	1.099	Full match	No results	No results	279463.08191	281529.271851	279283.811452	249653.249397	267949.374629	247579.807696	219936.580242	251701.311251	257520.420898	244818.09157	265693.351345	267066.609192	1.06552057464273	0.0915584510732	0.122091351075466	0.777777777777778	0.0758140273474509
Com_2878_pos	Triethylamine	C6 H15 N	101.1203	0.536	Full match	No results	No results	248986.548983	311008.249077	277677.584031	229351.162749	301820.254777	264896.472573	316288.285415	315807.340174	263877.032737	287587.570908	279182.129777	265622.677756	0.945251863718558	-0.081229306163	0.330801294094089	0.694444444444444	0.0698763454759896
Com_2882_pos	Acrylamide	C3 H5 N O	71.03706	0.63	Full match	Invalid mass	No results	297336.167861	275249.868585	281348.914016	263762.504564	293197.066353	299534.686559	311477.510761	310203.428263	334957.16457	300635.011548	323351.321972	322693.391007	0.89865664192647	-0.154158097737	0.00218082394345284	1	0.126776660678748
Com_2883_pos	1-HEPTENYLBENZENE	C13 H18	174.1405	11.698	Full match	Invalid mass	No results	210508.769379	245451.765559	260376.858175	252601.868882	263268.357938	228233.851573	287259.164797	258185.562591	290981.335233	264303.994463	295571.875773	297341.710438	0.862307414719603	-0.213725809533	0.00703558448033161	0.944444444444444	0.176912154228473
Com_2885_pos	1-Iodo-3-nitrobenzene	C6 H4 I N O2	248.92869	0.875	Full match	No results	No results	269894.758449	257769.555467	270557.026929	335318.935874	345167.936088	337540.635961	131775.144065	90983.9763368	88297.1445132	79501.2793519	71076.0079011	86798.6312637	3.31171091638569	1.72757674358	1.28662701252469e-06	1	1.4291706195843
Com_289_pos	L-Phenylalanine	C9 H11 N O2	165.07872	3.4	Full match	Full match	Full match	193823.587135	182943.573605	210609.761138	195749.055825	190158.890638	213037.217896	6829780.05743	7019056.09356	10468063.8869	10898473.21	9620838.33495	10730648.6543	0.0213494532743832	-5.54965706459	2.22942280438949e-08	1	4.52599171917626
Com_2901_pos	Propamocarb	C9 H20 N2 O2	188.15211	0.943	Full match	No results	No results	254723.809586	355634.187992	354901.145127	295819.28826	333905.686706	323859.201548	268887.206694	235242.935726	279932.570544	278640.436888	309679.360229	243780.032947	1.18728362286129	0.24766461267	0.0299571431913083	0.861111111111111	0.200053046833575
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	322455.265502	339476.254152	294425.639558	319734.112388	264035.757677	327747.244086	310623.995637	328783.359981	323045.858593	325687.441024	319951.579876	332852.070567	0.962353359598602	-0.055361370813	0.327452298305635	0.638888888888889	0.0491210425711471
Com_2909_pos	1-stearoyl-lysophosphatidylcholine	C26 H54 N O7 P	523.36278	15.38	Full match	No results	No results	190934.094572	158166.905479	207676.023544	177524.245324	135014.392755	161642.377282	177159.22056	182578.018142	222327.996985	229113.607106	201515.35678	206867.542281	0.845351246742718	-0.242377183501	0.0472963777238946	0.805555555555556	0.204690143485743
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	134624.971384	66759.6166824	103195.080771	141373.306342	111020.049343	103172.420705	236440.942061	307500.759224	352295.260943	332780.432872	177751.203448	255768.317605	0.397071150007864	-1.33253055209	0.00011194815746866	1	1.09378065680489
Com_2922_pos	Diflucortolone valerate	C27 H36 F2 O5	478.25284	12.795	Full match	No results	No results	71633.2832065	70092.7246266	64379.578386	79298.6413732	52082.6282407	54261.4846676	251005.929325	287442.162889	299829.936271	272534.118868	290290.237028	340849.81976	0.224890407193337	-2.1527059713	3.86598451882307e-08	1	1.77149394341983
Com_2923_pos	(.+/-.)-Phenylephrine	C9 H13 N O2	167.09428	1.106	Full match	No results	No results	177636.644013	133559.498116	231483.082851	144493.179375	220067.706052	175670.009571	153957.391314	177546.439969	199838.969654	187309.481808	239572.841251	236302.417375	0.90655935712885	-0.141526611121	0.373461471708645	0.694444444444444	0.125191646862434
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	312182.883372	318620.495937	306622.901105	287526.58567	315077.753373	289499.76938	311986.106697	332175.683933	327362.438245	321964.12153	334613.060949	340286.680667	0.929456135328765	-0.105541314559	0.00863372296925616	0.916666666666667	0.0869421350467651
Com_2934_pos	1-[(2R)-6-Hepten-2-yl]-4-methylbenzene	C14 H20	188.15599	13.943	Full match	No results	No results	206884.001718	211577.348512	241379.061907	230941.646319	203923.22817	219917.485538	40708.4672919	31790.3401073	37333.8267657	36836.115822	42444.1065909	45819.7356352	5.59574454859846	2.48433010352	5.24430135124035e-09	1	2.04087818921621
Com_2938_pos	100-1	C31 H34 O10	566.21694	7.868	Full match	No results	No results	295311.502896	304868.865019	303524.296302	278909.537581	300520.373767	300073.374974	287710.638007	331246.197912	326387.420775	313321.396422	322518.018273	313657.232454	0.941085843630675	-0.0876017666927	0.0374835777727491	0.861111111111111	0.0710854514875427
Com_2943_pos	tilmacoxib	C16 H19 F N2 O3 S	338.11012	1.262	Full match	Invalid mass	No results	258473.067532	164538.978822	255253.34261	209196.429637	257501.403025	245756.04553	313577.121447	270815.532892	279116.178684	294299.298815	288550.480296	308420.346432	0.792532449951697	-0.335458087804	0.0196728482155125	1	0.28821480811128
Com_2949_pos	5,6-Dimethoxysterigmatocystin	C20 H16 O8	384.08356	1.137	Full match	No results	No results	224030.851432	164487.443863	197377.761405	182439.878582	187420.812027	235434.489745	232890.132104	140314.108436	194381.241293	187448.204139	142788.495225	201701.721223	1.08337002445535	0.115526078838	0.390260575065137	0.583333333333333	0.105726316941767
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	39521.9498956	41523.0175538	15019.6063209	12762.3542897	14213.9434552	18387.5334228	231655.201254	265108.856225	268633.61578	324836.529411	271468.685548	271887.039425	0.0865752185079017	-3.52990206612	4.85921331822405e-05	1	3.0307325705507
Com_2957_pos	16-Heptadecyne-1,2,4-triol	C17 H32 O3	266.2212	14.828	No results	Invalid mass	No results	269057.504399	276259.177807	263420.996003	258540.786468	270902.940313	238480.365673	59895.8069317	293373.269247	286018.92735	295150.902513	240299.817526	286731.789281	1.07881873551439	0.109452481746	0.488283140130343	0.694444444444444	0.229112445676821
Com_295_pos	Stearamide	C18 H37 N O	283.28644	15.54	Full match	Full match	No results	1914672.9951	5813193.85296	923275.845008	2468964.70761	3428965.71521	2394172.50971	458807.251728	4585379.7376	3907209.03429	1282434.81865	9148601.49644	4363667.74607	0.713516980266547	-0.486980331543	0.822948762546365	0.611111111111111	0.139642527194408
Com_2965_pos	4-Heptyloxyphenol	C13 H20 O2	208.14574	11.581	Full match	No results	No results	269282.118658	237917.152848	314982.553625	265663.590228	286091.158482	272917.270368	260380.34751	276201.131848	294224.912258	292029.732721	270539.543217	265637.924576	0.992670495299928	-0.0106131824564	0.824017073438397	0.527777777777778	0.0117637079556014
Com_2971_pos	Geranylacetone	C13 H22 O	194.16667	13.611	Full match	Invalid mass	No results	236672.648961	197174.261415	223137.397601	240702.602439	206475.126162	158416.000987	212556.636729	328088.977857	287246.390116	305082.800706	215392.737683	329242.020988	0.752605412248081	-0.410034430521	0.024416686491383	0.833333333333333	0.327985330867321
Com_2972_pos	Kaur-16-ene	C20 H32	272.24932	15.17	Full match	Invalid mass	No results	259570.293489	284974.349048	234013.551879	274797.645186	227766.228294	256633.725357	180542.278904	254947.604118	295244.301866	321736.797187	239323.257017	242676.377776	1.00214091840462	0.0030853907576	0.870282675127954	0.5	0.0192364257251052
Com_2973_pos	Fraxetin	C10 H8 O5	208.03667	8.006	Full match	Full match	Full match	267463.864389	313541.2901	277590.247915	295374.531418	296897.966187	278528.116309	241907.880241	249922.076764	252222.543199	254053.055433	243416.400434	240616.198349	1.16682511084451	0.22258833943	0.000677088068596503	1	0.180951253748973
Com_2977_pos	Tetraphenylcyclopentadienone	C29 H20 O	384.15186	2.916	Full match	No results	No results	186602.891005	303142.761773	300499.097059	209296.761563	249882.555782	186053.199324	226845.924199	249801.794266	297297.275047	305173.282979	233090.204105	278694.341346	0.902303551610856	-0.148315230441	0.296810081442702	0.638888888888889	0.138410588219628
Com_2979_pos	ralitoline	C13 H13 Cl N2 O2 S	296.03755	14.03	Full match	Invalid mass	No results	150295.471921	160779.644379	126792.378947	129305.003708	164340.543405	134731.435442	164317.869334	102960.807374	128251.587921	119764.435519	114482.393207	138782.114813	1.1271018141424	0.172617843925	0.155132304423537	0.75	0.148696901659501
Com_297_pos	mugineic acid	C12 H20 N2 O8	320.12091	1.053	Full match	No results	No results	8167164.21741	8535271.27476	8456191.04144	9917014.7435	8278212.38284	8432480.77057	9375754.92849	10276241.0355	9434612.31496	9474603.28506	8830387.27187	9313479.09084	0.913257442260171	-0.130906489532	0.0283569812553433	0.861111111111111	0.108683132217003
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	290976.053762	264465.175324	239340.315335	199610.809042	261514.829287	273836.529873	243281.256803	285401.412744	260603.045874	242323.379465	236103.919749	236770.109937	1.01679021029776	0.0240220451891	0.852533488223253	0.638888888888889	0.0141176025605454
Com_2990_pos	crucigasterin B	C14 H27 N O	225.20857	15.008	Full match	No results	No results	59190.8878732	244250.468523	85603.5360956	71490.4876951	113761.367429	105226.904072	39273.7632978	233866.393582	153199.873032	41019.2253792	325443.737301	141287.023242	0.72747127168594	-0.459037818708	0.721575566165416	0.583333333333333	0.187584692311597
Com_2993_pos	Dubinidine	C15 H17 N O4	275.11479	5.983	Full match	No results	No results	296900.265065	289805.886704	269832.651423	235967.382813	225833.15574	238118.940547	267385.341998	309312.663335	283888.768718	280360.316052	234730.446108	270005.429507	0.945782580676423	-0.0804195242517	0.35911368538706	0.611111111111111	0.068545298488988
Com_2994_pos	malate dianion	C4 H4 O5	132.00741	0.863	Full match	No results	No results	280870.120105	219754.097745	126355.932986	200420.847776	190163.707253	200192.999169	232343.109749	247013.213006	217385.77944	223556.14449	217781.378554	245100.954773	0.880403992531066	-0.183762407187	0.212922222189503	0.777777777777778	0.18090095481772
Com_29_pos	L-Glutamic acid	C5 H9 N O4	147.05273	1.011	Full match	Full match	Full match	125290937.445	124196910.406	129239241.498	127278154.85	130471302.782	123396302.507	119986470.92	119712349.701	124267704.85	117259743.862	112952344.897	119030516.96	1.06542781949544	0.0914328568622	0.00286391772548194	0.944444444444444	0.0751469013080132
Com_3006_pos	Isoxaben	C18 H24 N2 O4	332.17242	5.811	Full match	No results	No results	281752.257545	259785.171362	301922.239237	274952.416363	173102.03135	201493.740743	262058.77709	227117.058407	285553.534425	315856.505631	221673.171376	320067.4635	0.914650253525329	-0.128707907735	0.398519706737124	0.666666666666667	0.11565881953928
Com_300_pos	Coumarin	C9 H6 O2	146.03655	6.427	Full match	Full match	No results	8248660.52319	8944569.02691	8940716.27556	8276068.77431	8206435.82197	9366080.74051	9309361.57533	9898605.64434	9244814.312	10150902.9516	9071725.08232	9476470.7252	0.909550672663117	-0.136774079701	0.00852666617217072	0.916666666666667	0.112650687377787
Com_3012_pos	Hypoxanthine	C5 H4 N4 O	136.0385	1.231	Partial match	Full match	No results	68188.1606914	70949.571842	64368.0056107	48039.4347561	61540.8923582	44868.7596516	267408.775733	284994.716663	290577.06752	293231.733519	295046.622606	324862.487394	0.203832618980576	-2.29454315292	1.00681879206743e-06	1	1.89490389589722
Com_3013_pos	N-Acetyl-L-phenylalanine	C11 H13 N O3	207.08902	8.782	Full match	Invalid mass	No results	270284.52186	259757.681524	264855.626599	287937.406561	277635.152476	293288.108803	138371.286262	145407.520162	193810.688007	170286.312536	187304.669259	196689.390343	1.60268125991681	0.68048753188	0.000316128541546412	1	0.567370583413733
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	124886.4325	111451.437485	123495.831625	127997.29083	107293.935821	118588.487478	115718.960246	128879.477361	111421.838861	107579.738475	126052.38083	108163.292174	1.02278213010483	0.0324988593622	0.599131660705115	0.555555555555556	0.0280455496927605
Com_3017_pos	Gonan-3-ol	C17 H28 O	248.21318	11.891	Full match	Invalid mass	No results	255822.296161	250135.915765	262568.299227	246179.540966	173352.309991	239037.419803	228608.816448	254302.412449	264104.072707	238701.542657	269715.893823	216899.596395	0.969275583027926	-0.0450211859628	0.617974738685445	0.472222222222222	0.0444318140400251
Com_301_pos	Glycol palmitate	C18 H36 O3	300.26514	14.271	Full match	No results	No results	9420936.97683	9933720.79488	10005013.1563	9865894.66277	9277388.89719	10242131.6946	416156.567959	435435.594517	410936.371823	384228.816931	384575.170944	411353.370225	24.0493820205739	4.58792791748	1.46094846499291e-16	1	3.75875915261721
Com_3021_pos	(Z)-3-butylidene-7-hydroxyphthalide	C12 H12 O3	204.0781	13.535	Full match	Invalid mass	No results	237990.669923	292029.722279	228664.432733	244453.952095	249063.769542	262393.307249	265818.062724	267312.302625	282376.920917	224298.329286	258900.853238	261947.332303	0.970488043383008	-0.0432176561455	0.531142856197957	0.638888888888889	0.0365573386702511
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	275903.533814	282641.346529	333678.986602	255281.339434	281112.91288	124085.549106	287488.550012	285386.045853	296448.380981	285080.625094	239585.522507	254872.199694	0.94168238749484	-0.0866875480554	0.521475658715481	0.611111111111111	0.11875555071097
Com_3029_pos	Indole-3-pyruvic acid	C11 H9 N O3	203.05537	8.573	No results	Invalid mass	No results	252948.261981	262592.536159	247285.319884	271373.677015	268318.160665	232818.862195	290577.410774	311314.623023	310746.10043	277493.494762	312058.603966	322798.811668	0.841285498355506	-0.249332618824	0.000363230862643333	1	0.204355744693109
Com_3033_pos	6-silylcyclohexa-1,4-diene	C6 H10 Si	110.05568	9.187	Full match	Invalid mass	No results	313092.05556	284778.439099	295497.016596	286293.074776	319447.275095	306980.309673	288024.929133	285944.98177	306198.715109	263240.669392	275470.275294	282973.742355	1.06124785076747	0.0857616320443	0.0614693586680136	0.833333333333333	0.0704025063724253
Com_3034_pos	(E)-Dacarbazine	C6 H10 N6 O	182.09156	10.783	Full match	No results	No results	262074.92357	246348.042632	259840.864298	219845.839829	236991.48885	249479.856874	265134.415436	211166.151206	229916.183269	254122.068435	274266.01774	322300.268508	0.94712324579187	-0.0783759241846	0.496365444061467	0.638888888888889	0.0561270195788484
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	306260.597903	317377.763073	331718.670808	320051.113301	322197.177417	292158.231304	79097.6460846	59126.0516481	37671.7368899	82171.6178288	68119.7479286	76463.4666386	4.69331255582827	2.23060654128	3.43755185273862e-05	1	1.86410345223495
Com_3045_pos	Camazepam	C19 H18 Cl N3 O3	371.10509	1.299	Full match	No results	No results	229303.309055	241830.82447	186705.823651	152837.222456	187874.109302	215414.659195	183436.621247	189968.728307	210714.163488	178823.319172	195454.997999	176482.757038	1.06968606368496	0.0971874500656	0.460988475605836	0.666666666666667	0.0682412691176725
Com_3054_pos	Quercetin	C15 H10 O7	302.04148	8.603	Full match	Full match	Not the top hit	294133.339662	323619.117527	289975.351651	278653.741652	321104.007025	304794.208858	300937.103844	294581.844924	328109.027434	279713.123209	277208.226307	290444.847566	1.02331209990061	0.0332462196763	0.51925735984828	0.583333333333333	0.0274115570973632
Com_3056_pos	Methyl undecenate	C12 H22 O2	198.16153	13.902	Full match	No results	No results	218277.904718	273906.738263	245334.712448	286660.075161	266425.166221	267571.987487	219503.595395	209508.845838	232577.52847	210062.269931	209993.708481	224348.906899	1.19309549981443	0.254709526348	0.005444702367876	0.916666666666667	0.205037992491887
Com_3065_pos	Alanine glutamate	C8 H14 N2 O5	218.09125	8.885	Full match	No results	No results	253620.979672	258645.651532	265917.74488	274017.244581	271791.660507	260906.554596	239363.522967	267066.593336	265506.644527	269019.852137	243058.060403	291399.512076	1.00602105173968	0.0086604949274	0.814350158173736	0.472222222222222	0.00925275408162022
Com_3066_pos	(+/-)-Camphor	C10 H16 O	152.11978	13.945	Full match	No results	No results	151780.615269	229775.317202	216291.433727	235349.512397	197300.417304	200082.870585	55618.0239628	33389.5077322	46969.5347721	44750.5162034	44431.8262379	40237.2859416	4.63675769277953	2.21311633647	1.76322202933775e-08	1	1.81499256154732
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	289884.32303	318424.881782	301377.425741	304576.735101	292058.870916	301422.444457	218175.659077	252229.02737	248271.860332	263062.996183	257907.415889	266163.250312	1.20051296639291	0.263650985784	0.000739025746729019	1	0.217923861562389
Com_3074_pos	¦Á-Linolenic acid ¦Á-ÑÇÂéËá	C18 H30 O2	278.22346	11.882	Partial match	No results	Full match	283320.395155	244822.384834	302120.108537	294411.696277	307728.995077	283885.344022	213071.414774	234329.483311	247256.948661	257732.923636	246245.560699	265255.767738	1.17241491042039	0.229483221019	0.00627889306317218	0.888888888888889	0.187717565323164
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	254562.025533	252874.929984	292462.453594	244211.189845	242961.160756	215856.966713	246544.098644	230463.862837	226946.57679	226037.862196	229378.863018	250181.456298	1.06624513246754	0.0925391554887	0.207901172393519	0.722222222222222	0.0720602220365334
Com_3078_pos	Pizotifen	C19 H21 N S	295.14084	7.364	Full match	No results	No results	242728.625405	258881.536031	278250.604414	284484.742382	313655.847272	280716.492068	256076.522456	299930.558404	285580.660526	234634.280582	299775.42005	276070.978725	1.00402491007365	0.00579506330652	0.932108651331539	0.5	0.0107035041429695
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	140834.423067	189737.743292	173828.917874	178524.020416	169632.365576	200518.808293	113530.440578	193616.029463	220640.455685	112926.1127	228915.567991	97869.1611755	1.08845344536396	0.122279702814	0.429826461433373	0.527777777777778	0.165708117293541
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	167756.438825	141953.976981	193012.184222	161963.122554	124070.480846	161781.373578	21665.7020332	19967.8686581	19568.9366157	23994.2784397	20075.7713999	20333.0567327	7.56763609243942	2.91984271496	6.69205677849634e-09	1	2.3836931463645
Com_3099_pos	N-Acetylnorvaline	C7 H13 N O3	159.08923	6.495	Full match	Invalid mass	No results	295779.486041	304337.06692	304934.86236	269352.696847	281663.706539	290794.965378	257462.60996	287577.821801	308915.941719	296344.049153	273572.010137	305734.759181	1.00997659596601	0.0143218620117	0.758340754481932	0.472222222222222	0.0130117780098593
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	6249450.5536	7622550.56491	6869712.72594	7501198.53027	6678599.83663	6619193.25962	9171048.69202	8606194.66943	6641403.98915	8302284.9393	9883797.39765	9900784.13478	0.791168440166816	-0.337943216974	0.0114165027226081	0.888888888888889	0.269301769788783
Com_3101_pos	Union carbide UC 21149	C7 H14 N2 O2 S	190.07775	13.562	Full match	No results	No results	165737.843098	182184.511945	230619.255498	213080.230389	198376.193682	220067.489441	235939.745564	292283.555829	292606.563772	235326.853256	250571.276718	312461.399582	0.747327970401822	-0.420186575525	0.00226758087454672	1	0.344398350178139
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	175494.558308	121343.553131	143962.899934	155904.058224	161615.159707	306918.688227	161650.283583	221982.739168	152588.789732	143853.362384	120868.573727	116390.023853	1.16123372923408	0.215658382255	0.449714307918031	0.666666666666667	0.150430348729883
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	213549.869973	221793.949856	287356.71282	236439.249616	184546.9913	201292.117257	66969.1050786	65084.0574238	59508.1612982	52365.5912883	53192.7132218	60643.628776	3.75941034798903	1.91050639734	4.05643840939717e-08	1	1.55835887218092
Com_3121_pos	isonixin	C14 H14 N2 O2	242.10478	7.518	Full match	Invalid mass	No results	272440.216092	275117.153933	275347.583464	233677.417832	278528.179779	271557.990868	266463.98067	270244.84261	287441.186374	275208.11513	259274.90719	282039.867892	0.979274139348083	-0.0302153084859	0.498619449980011	0.472222222222222	0.0261743681956651
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	46316.7432921	45271.5605997	32926.1275015	43981.0870019	31674.4885941	48986.8218604	203789.956191	202581.810255	318760.256845	299945.430505	228188.71775	279238.985262	0.162581396703852	-2.6207659077	1.70479629984125e-08	1	2.1440905043949
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	205544.07084	249315.573673	229039.53562	281757.425037	195345.300232	264280.741757	225646.913269	294125.784587	228000.64636	196275.132498	205646.53098	209826.369839	1.04837089781209	0.0681492109299	0.577222272701063	0.583333333333333	0.0586423220846103
Com_312_pos	Pivampicillin	C22 H29 N3 O6 S	463.17896	1.085	Full match	No results	No results	9362820.81431	9000973.86116	9956795.44892	9280131.78872	8783215.87606	9433918.95323	8576131.26358	8696524.89666	1400550.53854	8754762.0247	8381515.21305	9351607.8727	1.23597226077231	0.305646364848	0.284906457882864	0.916666666666667	0.433081496659575
Com_3142_pos	p-t-Butylbenzaldehyde	C11 H14 O	162.10409	11.888	Full match	No results	No results	204875.128115	185472.44361	222373.464809	183577.137961	196461.956497	182275.838357	188366.588465	169504.408765	191962.560329	227160.786456	156804.80302	190689.280019	1.04495158961078	0.0634361068552	0.44919549688674	0.583333333333333	0.0573000379333827
Com_3144_pos	Methomidate	C13 H14 N2 O2	230.10486	7.073	Full match	No results	No results	216368.207854	220072.554406	212465.194483	208163.184833	207257.603153	216837.231418	207486.922577	194798.859198	231453.077734	206774.839506	168168.297377	193973.611273	1.06527917716563	0.091231566349	0.180544376859828	0.805555555555556	0.0798570900565393
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	283237.711048	118544.44992	302807.775105	121085.097172	306131.530843	299458.048461	21865.4742486	11664.3979064	25817.455211	22206.4972556	28355.8665951	24283.5977116	10.6656944172054	3.41490599396	4.34137639328218e-06	1	2.74377500351255
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	230396.568633	209414.329081	230153.997256	245209.305769	216921.581907	188990.779271	17418.8914677	16359.9910228	17792.2606733	19676.0324168	19330.0768967	21385.288865	11.7993620551902	3.56063695577	6.90437316249143e-13	1	2.91737559726417
Com_3153_pos	3-Methoxycinnamic acid	C10 H10 O3	160.0521	8.332	No match	Invalid mass	No results	214711.7886	215557.771978	184116.775618	183119.321552	219503.498938	201947.455073	255144.951833	218243.462958	233079.104325	221688.275664	199768.431261	241953.357851	0.889828862149701	-0.168400200908	0.0366023658387554	0.861111111111111	0.137613566406739
Com_3155_pos	Serinolamide A	C23 H45 N O3	383.33856	15.314	Full match	No results	No results	309495.001894	311934.39219	221527.222411	292463.766162	294537.633595	287780.630607	197030.744554	272735.76669	274375.894844	271041.272977	294633.767232	258024.117858	1.09560728974856	0.131730770325	0.258485711690965	0.777777777777778	0.109811222793476
Com_3165_pos	Alfentanil	C21 H32 N6 O3	416.25244	14.602	Full match	Not the top hit	No results	216707.49582	259241.121689	249785.698044	284078.88469	232052.825931	250973.597509	283031.864571	241436.964348	294926.323152	244070.570353	251922.815801	262553.027516	0.946067748067695	-0.0799845959933	0.291677316045529	0.666666666666667	0.0665850871260013
Com_3176_pos	Gabapentin	C9 H17 N O2	171.12557	8.57	Full match	No results	No results	170141.979893	222596.531341	224241.97307	155639.880992	209864.051558	187869.701234	196677.867221	236564.465515	218920.964103	203261.500984	242488.173783	254017.059721	0.865691338285627	-0.208075370284	0.0757118011611774	0.777777777777778	0.176341346647701
Com_3177_pos	Quercetin 3-O-sophoroside	C27 H30 O17	626.14563	7.606	Full match	Invalid mass	No results	202350.073892	280113.57917	254168.284741	244960.149097	282420.872476	260696.778148	290994.513582	267731.977744	295453.371453	261226.439282	244527.115141	256509.4172	0.943250021017949	-0.0842878677052	0.316028115387848	0.666666666666667	0.0735042986727484
Com_3179_pos	1,3-Dibenzyltetramethyldisiloxane	C18 H26 O Si2	314.15324	14.837	Full match	Invalid mass	No results	264258.41301	221960.077135	200550.412429	198144.653635	138589.204372	230298.521831	276165.272161	179375.862236	217696.002044	240064.457833	252537.931072	239087.78106	0.892431428085342	-0.164186774106	0.28156502908011	0.694444444444445	0.146636927763482
Com_317_pos	Adipic acid	C6 H10 O4	146.05764	1.115	Full match	No results	No results	8129613.95055	3037937.29958	8127998.60608	8487335.25249	9684703.58605	9147354.75799	8245354.72548	7965942.60069	8050133.06441	7971228.96894	3583400.9811	7242877.7232	1.08258460493497	0.114479777239	0.814009139908394	0.777777777777778	0.0636199948361975
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	52619.8873782	126864.638371	82906.2128454	85521.0935252	113570.829023	105952.287497	31052.6081842	186149.554526	117658.117707	32346.3402011	297879.814818	125060.411461	0.718138597740368	-0.477665789869	0.884153280738786	0.611111111111111	0.0896337856315239
Com_3183_pos	2-METHYLTHIOETHANOL	C3 H8 O S	92.02928	0.525	Full match	No results	No results	149484.098694	152519.802866	112518.207462	152117.73769	161901.096332	144289.266371	171665.294898	159594.20532	213752.974551	219596.775844	163768.258108	210849.882106	0.766159782009267	-0.384282798463	0.00800644705608356	0.972222222222222	0.312174641243956
Com_318_pos	.alpha.-Aminoadipic acid	C6 H11 N O4	161.0684	1.185	Full match	No results	No results	7668055.61836	8173234.71782	8872046.82171	7484365.43634	9632962.14866	9074958.45409	1257354.99312	1301358.77664	1222460.70361	1081269.05146	714948.3227	1229940.58842	7.47805747345962	2.90266355924	2.26280930800849e-07	1	2.39544893575295
Com_3196_pos	3-Phenylpropanoic acid	C9 H10 O2	150.06788	1.47	Full match	No results	No results	292731.972843	271129.443476	159677.040998	214544.907626	233017.253365	245327.120727	215995.139955	238546.454221	237225.974207	233393.835718	212448.322826	160667.464737	1.09100564049775	0.125658560412	0.482401339019437	0.638888888888889	0.0924012924411188
Com_3202_pos	Formiminoglutamic Acid	C6 H10 N2 O4	174.06377	1.158	Full match	No results	No results	277617.11086	242588.52371	239180.92427	274984.97977	246227.826728	268836.01806	116889.341311	128879.455496	113656.158207	119799.330321	121562.538581	233511.404918	1.85717208768795	0.893107503238	0.00165756074817288	1	0.771961144199758
Com_320_pos	2,2,6,6-Tetramethyl-4-piperidinol	C9 H19 N O	157.14639	11.599	Partial match	Full match	No results	7275064.81448	7582648.34224	8059384.47672	7725077.32856	8114126.72075	7625804.07717	8351504.36249	8096058.42382	8144300.1021	8222348.29785	8629782.24857	8518660.62528	0.928335506438824	-0.107281796002	0.00474624739444333	0.972222222222222	0.0883826584395298
Com_323_pos	Phenylacetylene	C8 H6	102.04679	3.391	Full match	Invalid mass	No results	159155.737325	180359.447045	184791.200362	167344.480618	177459.193055	186748.150245	9576394.29536	8345020.12533	7803501.07627	9168504.3839	7116985.28907	9088819.56677	0.0206629007404817	-5.59681339007	2.43803783372098e-12	1	4.58046887474889
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	268802.865442	294815.400659	301755.42177	258543.174603	256041.315913	248088.912447	29076.5185591	28110.9422606	27528.6393058	28657.2397052	32234.7004907	35852.0562358	8.97192893491493	3.16541819313	4.69912752836565e-12	1	2.59506224732166
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	272171.661255	235027.027748	213822.220658	292548.571434	209268.024075	233344.347025	173082.323185	202732.865978	201154.186578	177091.447467	146048.504374	192183.762365	1.33314205280348	0.414830514828	0.00315980528503306	1	0.338256260594015
Com_325_pos	Formylkynurenine	C11 H12 N2 O4	236.07907	3.767	Full match	Invalid mass	No results	9131991.00914	8024806.16125	7702647.22189	8195531.48887	7354695.99745	7605941.4366	7559709.47632	7692676.76284	8314001.00001	7441641.8495	6726719.67434	7475139.5702	1.06205998478278	0.0868652513631	0.184046832716273	0.722222222222222	0.0705028748059884
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	256162.604258	237420.27355	212376.976135	221309.567981	237437.949834	210441.400419	187924.731809	237065.193562	210875.761128	214616.630115	246526.918188	226672.597658	1.03888165452974	0.0550313172378	0.450816166449731	0.611111111111111	0.0467435924431411
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	243100.717606	258639.128824	243748.022314	259984.299544	271720.925576	285891.726537	13725.5874104	17801.7888316	10026.6384362	18313.5936981	10871.436911	16811.3567277	17.8535424672658	4.15813845446	4.26826877307877e-07	1	3.43641024296198
Com_3266_pos	LysoPC(18:3(9Z,12Z,15Z))	C26 H48 N O7 P	517.31584	14.092	Full match	No results	No results	19794.6303361	21516.017701	19487.5598633	18254.5512344	17885.680248	18828.1338358	219822.509789	191557.379619	286069.188294	280199.804628	231548.197379	290527.015875	0.0771919138723446	-3.69540646181	1.50816895411476e-08	1	3.01530976602556
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	8678675.32392	8738641.74455	8109852.35413	7980745.30814	8049718.84519	7908958.04537	8181405.1581	8282394.42074	7912495.30982	7929819.20113	8710558.18587	7813324.32773	1.01303696625418	0.0186868198039	0.60940038982778	0.583333333333333	0.0151537699398335
Com_3276_pos	Glycerol 3-phosphate	C3 H9 O6 P	172.01334	1.346	Full match	No results	No results	211386.61198	276558.395906	219415.944344	213660.99612	218615.765667	266812.912075	116765.420131	143701.899104	133818.831738	149479.458826	137816.287738	136777.960023	1.71862123135589	0.781251622852	9.01865146903786e-06	1	0.636116506227342
Com_3279_pos	p-Xylene	C8 H10	106.07802	13.947	Full match	No results	No results	211246.767428	203968.404113	215605.988329	218966.067783	204361.742468	221963.119957	67852.0763765	80833.3121775	84947.9199754	72494.1513438	71796.9565717	96269.2683258	2.69111996018056	1.42820670242	2.75490926807723e-06	1	1.1777819687734
Com_327_pos	1-Linoleoyl glycerol	C21 H38 O4	354.27544	14.745	Partial match	Full match	No results	181919.86731	212920.020492	188698.329369	141733.721161	170863.16283	148206.48259	6813015.23071	7238945.2215	8699145.18357	8752772.59365	6604590.70372	9389273.5571	0.0219871835796485	-5.50719337394	9.37313330525184e-13	1	4.51191784174647
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	36788.3561636	26705.1752813	24642.722024	33846.9308297	23593.027376	19849.993087	24700.9501662	32301.3000892	17853.3890115	33655.0621534	27498.1393435	20006.4350332	1.06032056102535	0.084500492983	0.666249636751873	0.444444444444444	0.0743061496419485
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	192828.087979	260010.228407	238153.968065	286979.040473	242796.928972	282341.718955	8954.45159531	9285.09240398	8434.41544287	8157.61090302	8379.83510234	8893.61796395	28.8476978693789	4.85038428707	2.06353133837863e-09	1	3.96443021942567
Com_328_pos	Maculosine	C17 H17 N O6	331.10436	5.984	Full match	No results	No results	8150633.33181	8029040.01215	7600759.8283	7790956.1122	7653435.0266	7732592.32324	8387027.62425	8904556.131	8701816.14054	8457701.8142	8121955.93731	8619226.34566	0.917275280015981	-0.124573334333	0.000574398828849088	0.972222222222222	0.101924199435329
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	149305.526686	151088.476171	144608.734359	131914.01093	264679.402624	134700.97573	174056.102221	177451.671182	187794.577216	167010.089864	127882.509131	134327.096072	1.00802777887053	0.0115353966618	0.915821229470812	0.583333333333333	0.0160110250451066
Com_3300_pos	landomycin P	C37 H42 O12	678.26781	8.154	Full match	No results	No results	137012.243116	194119.361696	184633.991023	286473.751622	144975.84887	173867.727376	200341.670939	145135.4137	171940.401188	150865.58711	167173.009869	184770.326769	1.09885699211611	0.136003642712	0.57161261674802	0.527777777777778	0.0829927667403128
Com_3301_pos	epsilon-Caprolactone	C6 H10 O2	114.06784	6.594	Full match	No results	No results	59642.4360304	54685.2856512	55174.2696277	58591.4552609	62526.6842977	55949.3778313	56828.8594252	68248.1050196	55769.0956043	65474.7753097	53259.2108591	58438.7452015	0.968020441958345	-0.0468905812712	0.527814860857746	0.555555555555556	0.0350990875449258
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	251756.837795	219423.582547	245495.318182	203179.648974	270278.437151	280352.013218	257650.819559	230355.885653	206703.624359	182952.19345	192390.763247	163680.595018	1.19189872319484	0.253261653793	0.0577209172847193	0.805555555555556	0.213468201917125
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	120534.77116	132348.300433	129277.367802	133488.854578	137151.105768	131589.767822	260668.485945	277934.662993	293104.343508	247940.627647	268380.943264	274203.428672	0.483525124430178	-1.04833723942	7.61361336662247e-10	1	0.858113849534818
Com_3323_pos	GABAZINE FREE BASE	C15 H17 N3 O3	287.12592	6.766	Full match	Invalid mass	No results	273466.056942	265238.478895	251021.004427	257242.389989	252485.505211	242365.560936	267038.827071	234466.439272	263159.08176	249002.778075	257776.771781	257817.96627	1.00821123737191	0.011797939613	0.754801293340577	0.5	0.0102050950768006
Com_3326_pos	cis-Cyclooctene	C8 H14	110.10931	13.9	Full match	No results	No results	239031.132306	250089.742792	291466.512372	241905.883878	256685.044476	265448.192211	259990.193167	205581.60969	290283.762361	239635.88168	244121.637388	244911.861998	1.04048538349015	0.0572566985529	0.456725970631318	0.611111111111111	0.0504488984085772
Com_3327_pos	Ulodesine	C12 H16 N4 O3	264.1213	5.996	Full match	No results	No results	250413.629192	240489.083702	267056.265571	259095.538046	248339.556338	253764.598354	10284.8102807	8022.69886493	11386.5584755	6842.33856693	10322.6699656	9636.73792089	26.8897562781973	4.74898477394	5.80230388873439e-08	1	3.90652794750122
Com_3331_pos	3,9-Dodecadiyne	C12 H18	162.14048	13.937	Full match	No results	No results	202136.480637	205563.488764	162556.803946	166915.425291	216062.597498	238087.048209	51417.0581822	48001.6156131	44521.5806766	38061.8800388	39290.2806468	35394.9686149	4.64113906510233	2.21447892645	5.82869082895853e-09	1	1.81359040002068
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	5184134.7471	5407389.4386	6526659.26286	6594385.94481	5424991.47325	5034850.27369	7854079.46707	7045868.75276	7457096.84721	8905592.06492	6897861.87971	8858739.10257	0.726775092724455	-0.460419117003	0.000673425848535021	1	0.378007881686697
Com_3344_pos	5-Nitro-2-(3-phenylpropylamino)benzoic acid	C16 H16 N2 O4	300.10982	10.933	Full match	No results	No results	108506.823314	100965.214443	106676.092123	106944.148313	103627.832415	115146.459314	240258.994407	282540.747754	250870.466094	267735.774135	219135.75758	252466.181002	0.424232127951879	-1.23707421169	6.34655707225714e-08	1	1.01060066814023
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	246391.225596	265371.510597	252478.361915	263905.058714	234961.203911	224382.804812	133704.509038	150218.551154	178406.939128	147555.101248	153048.708496	161966.826989	1.60827023743096	0.685509842739	4.12439704177407e-06	1	0.564042827663304
Com_3366_pos	Panthenol	C9 H19 N O4	205.13093	9.907	Full match	No results	No results	208054.837624	199226.345378	226898.217442	184534.432751	176809.579728	165307.573299	119214.230931	125734.974712	107453.47991	136933.324669	116613.482281	107481.197642	1.62711108767422	0.70231275142	1.51355998388601e-05	1	0.573111512981704
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	132172.973676	136251.824965	122181.804828	146328.022676	119545.232022	129238.812217	159690.038329	129153.508639	150894.269514	71446.6729245	152462.151467	69917.6728397	1.07109718356773	0.0990893856814	0.474768458447327	0.555555555555556	0.147823172574474
Com_3379_pos	Bendazac	C16 H14 N2 O3	282.09941	10.936	Full match	Invalid mass	No results	103322.391465	95128.3074956	101892.593622	103471.797731	99489.1296221	111338.704633	236491.335677	277233.420099	245057.975446	259030.782406	216675.962155	248307.065204	0.414516022649724	-1.27050022634	1.07957676605525e-08	1	1.03869290202372
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	160223.304849	225208.90511	200090.146915	233280.762682	168570.843798	224833.096333	264128.774892	256786.205828	261271.387131	236705.439421	229237.700617	274665.202816	0.796041023235358	-0.329085314253	0.0136327855047283	0.972222222222222	0.279796168861307
Com_3393_pos	Pidotimod	C9 H12 N2 O4 S	244.05098	6.171	Full match	No results	No results	234222.630878	231367.257955	198063.432623	253879.366551	237461.570088	181272.116541	232315.917788	199690.000637	160378.431598	126315.284377	182527.740309	179209.932606	1.23678288928838	0.306592265037	0.053027524074497	0.833333333333333	0.263958471394117
Com_3396_pos	(+)-syringaresinol	C22 H26 O8	418.16144	9.93	Full match	No results	No results	225934.799283	238679.896336	234210.517074	219378.198403	219938.193246	208461.846065	241058.498954	233148.535213	246881.48631	212871.129138	207633.309124	203093.724487	1.00142543776547	0.00205500770026	0.935357080680522	0.472222222222222	0.00584317996728297
Com_3398_pos	Cyanopyrazine	C5 H3 N3	105.03306	0.865	Full match	No results	No results	278319.60778	124977.800385	205064.293558	215332.981844	195816.155615	187701.392624	209764.343651	201357.507564	216357.128854	192369.39667	213944.096486	132322.571596	1.03524282373984	0.0499692020405	0.875843735890633	0.527777777777778	0.0250073200023727
Com_3399_pos	Fluindione	C15 H9 F O2	240.05846	15.16	Full match	No results	No results	76982.9616703	106303.189892	87379.3464814	87612.7894385	74068.5725252	73565.0851672	81869.6553412	91886.3425779	88606.587534	83971.5560927	93627.8606134	81231.1058742	0.970680420321635	-0.0429317033687	0.576417520321604	0.666666666666667	0.0437130541469931
Com_339_pos	gamma-Aminobutyric acid	C4 H9 N O2	103.06314	0.985	Full match	Invalid mass	No results	7985619.21844	8481837.68327	8377754.63524	8056161.08226	8466023.39002	7870657.82476	7868950.01171	7674134.77344	8026577.67176	7683070.91499	7780504.71612	7576754.35601	1.05638407672166	0.0791344604913	0.00781782019495147	0.944444444444444	0.0645148441636351
Com_3401_pos	Piperidine	C5 H11 N	85.089	8.418	Full match	No results	No results	229798.130389	231995.198357	215134.51821	214546.221071	224544.849683	201300.327022	231687.563242	226052.048727	210693.992853	231688.758973	199212.862296	220217.050923	0.998307734887887	-0.00244349058567	0.96674840846597	0.5	0.00319643180336684
Com_3411_pos	Midodrine	C12 H18 N2 O4	254.12588	5.71	Full match	No results	No results	258572.876326	270136.277358	253862.456461	235107.764367	219588.707726	255982.086964	234163.415992	213645.698274	202265.135252	218736.796875	201830.962378	202977.469931	1.17244608312982	0.229521579551	0.002577451465069	0.972222222222222	0.187023484619566
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	45842.3423244	109586.077408	59129.0650053	70887.5806262	50906.4214646	57969.5516931	220268.280299	54319.9673262	279143.779993	127112.893431	50010.5074525	68510.2987363	0.493292400568728	-1.01948503287	0.152646881661451	0.694444444444444	0.621138700153514
Com_3416_pos	Indene	C9 H8	116.06235	11.886	Full match	No results	No results	246651.202134	229951.643776	228231.792552	224365.535438	258905.193967	234049.671573	207758.778856	230502.561327	208810.502175	224864.083652	194755.545149	234166.322797	1.09324404715686	0.128615492795	0.0360541329109783	0.777777777777778	0.106410599167157
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	148984.562677	139712.769805	211051.050974	227038.628316	151012.129167	163840.44018	163370.365477	191754.936368	165192.613167	127778.914636	107790.500168	179195.191121	1.11395471286879	0.155690582007	0.38776660925741	0.416666666666667	0.131287201960184
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	180163.407528	278718.392681	190518.969299	198581.997453	184185.575184	148907.801692	9399.62884296	9149.72640495	10846.5688171	8697.37793159	8849.55909765	9139.62637608	21.0596247975242	4.39640782814	1.65496500613806e-08	1	3.58286909424752
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	146129.868611	177441.078165	162561.427582	143779.298997	114346.029351	149143.238633	233922.467291	207167.319832	250622.395778	249305.519172	241248.867667	270281.775898	0.615057628905696	-0.701206502254	0.000101994122119863	1	0.581033877599716
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	188516.028612	199779.905083	204849.221276	192558.345519	224469.750959	191983.310464	222228.386312	226115.950183	210371.045101	241086.355202	228013.104083	220381.571336	0.891677615382577	-0.165405894559	0.00561364408474724	0.916666666666667	0.136580042583991
Com_3430_pos	Thiobenzamide	C7 H7 N S	137.02984	0.862	Full match	No results	No results	144789.814868	231787.797827	242258.198138	222416.882652	262347.664272	187287.618442	276247.85801	221214.331891	243891.466154	226787.859416	197103.764883	240271.25795	0.918443818353558	-0.122736621195	0.355175455843775	0.611111111111111	0.116091224499822
Com_3431_pos	Palmitoyl ethanolamide	C18 H37 N O2	299.28127	14.783	Partial match	Full match	No results	202760.520972	222422.413659	201082.719438	231257.835665	208196.679503	161977.4586	214205.359196	232152.406404	275371.665792	200205.781263	228458.286577	239586.333637	0.88324851829178	-0.179108670986	0.0922261138491195	0.777777777777778	0.148273927610129
Com_343_pos	N-Acetyl-D-glucosaminitol	C8 H17 N O6	223.10501	0.98	Full match	Invalid mass	No results	7583105.1804	7192335.45331	7286820.88558	7428293.15084	7070521.03493	7338052.13281	7429744.52563	7212265.24236	7105286.29336	6999666.23061	7469924.86481	7513982.51983	1.00384758324072	0.00554023781935	0.805423455063481	0.5	0.0046808018866114
Com_3441_pos	Methylarsonic acid	C H5 As O3	139.94483	0.875	Full match	No results	No results	272803.725386	254483.078951	203096.91836	202840.003852	197481.231717	212482.894164	199779.09597	233683.316644	230761.03945	184539.471352	179623.900889	194428.122367	1.09843918418368	0.135454996201	0.234577867930893	0.75	0.107844781788935
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	198730.608298	206553.516923	196240.074206	173243.749215	179761.69182	204146.551448	168628.883485	219230.837814	204151.193061	210890.684185	174834.834956	153796.362961	1.02398816502082	0.0341990411539	0.658185989815055	0.5	0.0354148460301019
Com_3446_pos	Keracyanin	C27 H31 O15	595.16708	5.492	Full match	No results	No results	272344.46763	223709.772163	206396.536185	191134.32372	195057.18499	224152.028354	98993.6142277	84881.748991	85309.407221	127633.628341	132338.762381	117841.877422	2.02905141237264	1.02080542076	5.09693163889916e-05	1	0.847058167951607
Com_3448_pos	sinapyl aldehyde	C11 H12 O4	208.07309	8.722	Full match	No results	No results	42880.9957312	42499.1440537	49357.7606215	45270.1020293	43956.0952369	52021.8285686	230917.349767	257882.317718	252978.688886	233705.551106	224944.784811	267579.93901	0.188000206781602	-2.41119384616	6.19757799914986e-12	1	1.97614299582579
Com_344_pos	DL-TYROSINE	C9 H11 N O3	181.07338	1.085	Full match	No results	No results	531916.81572	2081578.76588	28603.1293596	2016546.38998	1951413.45791	2016079.33423	7982826.52683	2207386.5848	8483317.09604	2149238.52349	7930983.21604	8697122.35646	0.230332083121397	-2.11821271573	0.0420881352615266	1	2.24337946505074
Com_3451_pos	2-Hydroxy-3-oxobutyl phosphate	C4 H9 O6 P	184.01339	0.945	Full match	Invalid mass	No results	200518.699214	166218.429248	225936.968481	224619.155945	206973.772121	223575.44835	178692.801843	182807.675076	185422.874848	178632.567728	121329.892535	198914.498445	1.19319382568574	0.254828417419	0.0645384241730345	0.861111111111111	0.216258566051431
Com_3452_pos	cyclohexenone	C6 H8 O	96.05734	11.891	Full match	No results	No results	185323.935255	180457.757406	203864.582974	177946.838861	183920.628067	208517.360146	198531.958746	182852.689618	183372.391128	204438.661533	184101.662043	222527.673717	0.969558452187862	-0.0446002175563	0.491681021803952	0.611111111111111	0.0357361378859397
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	185684.339094	192807.639442	251610.555349	161262.786456	203173.314426	177187.723401	208048.257544	249024.446884	203338.319016	206306.403162	186637.202059	156492.086378	0.968491581287928	-0.0461885867784	0.719799759933402	0.638888888888889	0.039496697559706
Com_3469_pos	3-Mercaptopropane-1,2-diol	C3 H8 O2 S	108.02421	0.522	Full match	No results	No results	88823.566328	168324.072813	113911.05473	144838.552291	198416.737584	134680.36443	145598.016061	154012.16395	196511.846518	183794.101107	166643.721068	192222.594243	0.817297552476363	-0.29106668074	0.115335660386687	0.75	0.269900116585485
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	192726.538806	161615.761203	145661.974932	118785.68547	170927.27076	139777.868893	208443.551751	135481.050808	158385.535499	126223.470301	153607.65886	190582.036456	0.955559609348638	-0.0655822212354	0.699756633772619	0.527777777777778	0.0493749111330541
Com_3473_pos	JWH 072	C22 H19 N O	313.15132	6.588	No match	Invalid mass	No results	215276.292637	224560.033781	202039.328823	216846.893708	213565.335779	185661.402305	198071.545728	244287.14927	241596.284328	218706.196754	203657.117753	202895.027728	0.960843635117555	-0.0576264247574	0.433666084305694	0.388888888888889	0.0452996356989482
Com_3474_pos	Hymexazol O-glucoside	C10 H15 N O7	261.08417	1.51	Full match	No results	No results	219919.088275	220696.154026	188069.530203	213703.095108	221055.400373	260582.199592	240682.212196	235693.839196	226580.528781	196105.488043	224836.965994	202087.602439	0.998520973727943	-0.00213536338687	0.954608587783711	0.611111111111111	0.00549452277627661
Com_347_pos	Rutin	C27 H30 O16	610.15044	9.276	Full match	Full match	Full match	8235430.14323	8597850.19943	6094302.53547	7962434.62854	8126614.43673	8343247.12967	8286475.8025	7850414.52123	8745855.14976	7616041.36352	7158103.44984	7296131.77163	1.00866519335184	0.0124473795511	0.93794404574265	0.611111111111111	0.00631727959929692
Com_3489_pos	methyl alpha-D-mannoside	C7 H14 O6	194.079	14.028	Full match	No results	No results	146725.372796	175134.268746	158892.679939	178407.666881	159327.425272	159556.309506	163686.918595	129773.169596	126210.235001	183290.150558	141721.116439	167287.533041	1.07245267216502	0.100913982327	0.293967249843425	0.611111111111111	0.0919511266840708
Com_348_pos	2,5-Bis(hydroxymethyl)furan	C6 H8 O3	128.04712	5.877	Full match	Invalid mass	No results	2204001.94071	2045477.93377	2056742.38795	2213582.59365	2202750.51497	2076446.05556	362291.926577	428278.267755	402949.146001	384143.849321	369831.10094	386167.550175	5.48451416696791	2.45536382848	2.70915864598240e-12	1	2.01246707379808
Com_3492_pos	Hippuric acid	C9 H9 N O3	179.0578	0.997	Full match	No results	No results	186273.910098	139542.300732	237039.349045	183439.721002	154688.967003	258731.336112	138292.435095	198828.846945	169118.313721	188953.145941	253458.548678	178868.663856	1.02855437691816	0.0406180673061	0.87064087917059	0.527777777777778	0.0260292791485494
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	131715.509659	96185.1900914	104436.434135	107597.265409	97254.742942	129336.038079	152504.158108	264718.342776	211718.255586	164418.960065	185415.426554	211100.07666	0.560163930849826	-0.836079004119	0.000281744255896382	1	0.674702830203978
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	173821.024667	271023.001896	183984.99348	195424.69092	134248.792077	144637.666379	7003.60435101	6717.28264514	7958.52155131	6378.47839048	6523.8103275	6709.11933753	26.7163563275145	4.73965135619	8.10721309785939e-08	1	3.8540776264817
Com_3498_pos	Homovanillic acid	C9 H10 O4	182.05762	12.267	Full match	Invalid mass	No results	217815.196285	201544.540091	196074.30249	201137.347884	213293.114908	182685.380987	234824.580361	216472.339086	236750.924751	215130.309157	230512.148664	236365.569507	0.885036813348666	-0.176190629148	0.00348688386075545	0.944444444444444	0.145304361148685
Com_349_pos	Indoline	C8 H9 N	119.07335	3.42	Full match	Invalid mass	No results	126315.56657	143198.360854	144640.351739	130644.565994	133771.267239	151887.286693	8662714.88414	7630635.76599	6983978.09501	8175572.75442	6387472.65363	8131234.58865	0.0180645711955079	-5.79069318031	5.0590156346706e-13	1	4.73977405400043
Com_34_pos	lactide	C6 H8 O4	144.04203	1.088	Full match	Invalid mass	No results	69759507.832	76612331.6462	75621096.4717	117429426.744	69216903.8527	65094241.101	69296609.8769	61495614.2401	72108533.6701	63941679.0322	74460729.0242	87353043.3786	1.10515956016898	0.144254677351	0.419692002076146	0.638888888888889	0.101399891940385
Com_3503_pos	5-acetamido-6-formamido-3-methyluracil	C8 H10 N4 O4	226.07114	5.861	Full match	No results	No results	81775.6231824	103489.096313	74230.7236867	77524.3198149	83893.6578954	61513.1094838	268482.127127	259914.736513	185120.805536	245239.659374	258007.424793	250998.59458	0.328681412476249	-1.60523822316	2.95914135845265e-07	1	1.32064370789203
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	245809.482931	238637.707293	238100.809099	217713.405701	206938.307281	252464.932914	248512.828347	246722.472241	269129.392961	238616.044783	230217.63467	215957.942716	0.965847942032065	-0.0501320181905	0.442803385276421	0.611111111111111	0.0412185877107614
Com_350_pos	Dimethyl phthalate	C10 H10 O4	194.05743	10.074	Not the top hit	Full match	No results	7107482.85739	7250110.29658	7324722.68753	7093022.63274	7269303.20477	7002642.31015	7580534.99729	7786379.21124	7798644.31702	7476889.07981	7896145.59377	7570004.06259	0.933606454015864	-0.0991135604654	0.000138279728302611	1	0.0811322517946362
Com_3524_pos	AUDA	C23 H40 N2 O3	392.30236	12.393	No results	Full match	No results	183212.724915	211036.365948	224560.822287	210271.791767	193743.308995	217393.603793	214603.036693	212633.470008	230497.49578	236360.161462	233321.624879	236673.613242	0.909191593914907	-0.137343749352	0.028911513108029	0.888888888888889	0.114160935963872
Com_3535_pos	tolimidone	C11 H10 N2 O2	202.07324	9.168	Full match	Invalid mass	No results	204650.838	145062.616178	209060.475357	165506.068175	152056.625338	177214.071571	218843.481625	228530.82492	259262.916092	249918.05789	232632.495138	225108.790005	0.74492911896445	-0.42482493721	0.00301200837673381	1	0.357171348463598
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	163095.13891	124160.733389	152563.14391	152600.251474	117981.233055	143879.770197	182007.092889	214823.634515	264688.211545	234511.87878	181757.288813	221024.75858	0.657739304772559	-0.604412210374	0.000399744535783501	1	0.4924337197724
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	7378061.20819	7090168.93637	5850832.57474	5283692.04585	6654813.83094	6594193.68564	3564298.66792	3744874.68607	3933063.11354	3147744.53806	4032711.53171	3830885.85021	1.74586583807734	0.803942698614	9.35413421566777e-06	1	0.654915189661943
Com_3544_pos	Ziprasidone	C21 H21 Cl N4 O S	412.11203	8.73	Full match	Full match	No results	220599.405451	182553.348865	176630.381378	197625.125338	196571.772821	191195.547568	188192.719217	210430.339918	202266.440153	232691.977856	220169.684227	214318.249573	0.918857888507537	-0.122086344798	0.078274199086961	0.777777777777778	0.100599905387177
Com_3545_pos	Lithospermoside	C14 H19 N O8	329.10977	1.093	Full match	No results	No results	204196.466746	178436.565156	162522.25116	135938.943402	109585.372468	200529.16149	252114.359036	245789.42116	263785.086195	192797.238718	203220.749408	215027.018637	0.722069135035325	-0.469791119274	0.0164696468112277	0.916666666666667	0.404287978430082
Com_3548_pos	gibberellin A24	C20 H26 O5	346.17924	14.838	Full match	No results	No results	220972.405344	177257.678805	135882.81502	141069.556286	124962.824237	149986.153861	223940.255592	144577.983721	178901.425875	183223.475611	167125.773265	166846.673212	0.892464326944595	-0.164133591145	0.262345756967878	0.75	0.146969506239768
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	227967.748079	219146.83512	242039.003567	226042.337241	234941.380262	202451.243404	227127.700086	211440.874202	212931.546141	218015.701634	225921.156262	216117.586724	1.03128652342609	0.0444452138871	0.326504328975303	0.75	0.0349830781150644
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	253197.993927	180009.362379	181061.994665	203266.41577	204556.824132	210172.109407	211867.534121	224290.515266	211111.131255	202955.033635	195157.818147	167789.498029	1.01573822773427	0.0225286440297	0.845533171118512	0.527777777777778	0.0154660482633294
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	200098.876407	247299.705111	230601.896673	227463.557235	221735.82819	224875.631929	222123.217349	253146.636219	223496.35592	223329.997698	252778.684673	227298.03436	0.96427157468438	-0.0524885747054	0.358990543629035	0.416666666666667	0.0436045816406228
Com_3563_pos	1-Phenylhexahydropyridazine-3,6-dione	C10 H10 N2 O2	190.07381	6.114	Partial match	Full match	No results	241059.209983	240916.965484	190001.742824	185436.91169	216339.629101	198768.423365	182919.315703	168585.114157	188530.859723	173337.719556	173833.916567	160982.23736	1.21402026207256	0.279792500463	0.00821040519942447	0.972222222222222	0.224172898696824
Com_3569_pos	Gentiopicrin	C16 H20 O9	356.10928	7.415	Full match	Invalid mass	No results	228063.409359	203988.267977	209286.02344	218379.846769	214128.64903	200330.697712	223536.855593	248049.81248	230278.1872	228046.163186	251413.667159	224628.944425	0.906272345730229	-0.141983432264	0.00634950691134046	0.916666666666667	0.116107404062292
Com_3572_pos	Cholest-5-ene	C27 H46	370.36186	0.525	Invalid mass	No results	No results	114901.521851	146192.35081	130187.62675	135438.605839	175410.943458	121444.508799	142303.629199	156027.525166	128207.47456	138374.656423	176519.640888	164448.101777	0.909143178893444	-0.137420575811	0.235454558755741	0.722222222222222	0.117115313951621
Com_3574_pos	sparsomycin	C13 H19 N3 O5 S2	361.07601	0.959	Full match	No results	No results	151271.187341	260764.338371	251020.331847	247868.841361	224234.77411	161051.521128	129018.779214	151943.151254	132594.161682	176142.485121	201787.004041	142840.65066	1.38732163328242	0.472302297358	0.0273712707292203	0.861111111111111	0.375137523481331
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	193133.564739	153844.99288	194209.7524	182650.956521	167433.373196	179378.354721	128711.742544	118519.672598	143493.076278	137103.565271	136102.350399	124457.347236	1.35802590613842	0.441511001159	8.20049739161875e-05	1	0.360238036575748
Com_358_pos	1-O-Phosphonopentitol	C5 H13 O8 P	232.03423	8.504	Full match	No results	No results	7633391.83915	7515848.96917	7218626.80344	7292791.01989	7217538.2114	7006818.92512	7296520.45906	7573234.85457	7701617.93904	7227965.19931	7631834.79985	7757385.57365	0.971153250044014	-0.042229120939	0.122236769111405	0.805555555555556	0.0346472393035262
Com_3591_pos	Duloxetine	C18 H19 N O S	297.11771	9.537	Full match	No results	No results	211243.590245	236280.929022	170532.913701	217578.166534	240083.432548	247668.371814	7537.54684092	7222.25393917	7491.35166805	7216.73297561	7322.81068538	7637.83308113	29.7868830677862	4.89660526118	1.03873817780562e-08	1	4.00265850126905
Com_3592_pos	Diisopropyl tartrate	C10 H18 O6	234.1092	9.579	Full match	No results	No results	189897.327576	220102.033349	170532.913701	219018.576357	240083.432548	247668.371814	9275.89164432	9701.15524179	9951.29977647	9349.66959466	9908.79250334	9724.48248117	22.2288715679153	4.47436280777	1.56663441894132e-08	1	3.65593127363061
Com_3595_pos	10-Phenyldecanal	C16 H24 O	232.18172	11.579	Full match	Invalid mass	No results	205541.286827	236938.108855	219748.622608	183166.298694	184060.888722	210862.144963	226221.78592	198371.640928	215403.343739	169318.086165	174047.085577	211462.187779	1.03807524422602	0.0539110203214	0.554219281663709	0.583333333333333	0.0463639713189276
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	231435.195673	196454.711421	205316.806066	202504.235143	198484.467286	187830.555143	194660.14166	201268.270065	187206.353504	182566.078766	195789.056435	231450.211465	1.02438165885025	0.0347533273933	0.588629614612387	0.694444444444444	0.0294819911313322
Com_359_pos	13(S)-HPODE	C18 H32 O4	312.22889	11.888	Full match	Invalid mass	No results	7385995.9758	7274427.8561	7639485.70667	7515852.51461	7726400.70869	7588920.84494	7094092.44323	7164868.33906	7697817.66148	6973537.10869	7104100.77914	7435685.84633	1.03820974291897	0.0540979316547	0.0621810938763868	0.805555555555556	0.0447750055225374
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	195122.767864	203381.265204	216170.436939	174389.691199	193115.851735	246120.214052	190144.655153	211484.833113	186088.173	195710.686208	178709.27204	191844.299151	1.06440162287289	0.0900426151241	0.308543198016974	0.694444444444445	0.0686091191489428
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	194658.959304	169758.364899	161990.157215	146120.776477	168599.612511	178806.974905	166420.960666	163049.879848	159588.41769	170435.499845	137650.951946	117186.908765	1.1154965101149	0.157686000047	0.145368597767015	0.75	0.134640662048969
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	115954.10571	116357.005122	119397.951039	119235.793108	122843.190013	113755.317125	123724.361132	121652.151917	119180.440635	120200.029099	115123.133102	116239.838196	0.988023526065537	-0.0173827003102	0.461124604085364	0.611111111111111	0.0142607293152446
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	8098989.11144	7678904.68363	8270912.33235	7842111.36485	7710730.46104	7777905.85805	7402464.20719	7176159.02592	7442661.53296	7341392.71436	7279961.08192	7656907.0513	1.06952685755677	0.0969727113739	0.00152877476213723	1	0.0792412191337838
Com_3627_pos	Cyclohexene	C6 H10	82.07808	13.942	Full match	No results	No results	153437.66439	189496.807612	144795.43127	195424.757379	161079.614709	156788.655829	42624.2158709	40915.6455152	48836.300502	40086.6331002	43458.9682546	38738.8470841	3.9308117965461	1.97482729058	3.98543715052349e-09	1	1.61373803464217
Com_3628_pos	amaminol A	C18 H31 N O	277.23927	14.301	Full match	No results	No results	192900.870743	218066.877852	211431.166881	226993.617792	188390.289435	244224.699384	114451.427962	223307.10645	151956.29189	112698.888375	183497.989297	209009.238708	1.2885521523259	0.365750929421	0.0659733663039613	0.833333333333333	0.33757080017099
Com_3629_pos	(-)-Lupinine	C10 H19 N O	169.14626	15.006	Full match	No results	No results	52876.189455	166720.819322	77936.3586261	92774.2224414	86024.5541384	73068.2631754	37756.5138378	155140.866372	126154.116672	37266.6864714	246117.699988	109018.804574	0.772221220114842	-0.372913895783	0.779267366639937	0.583333333333333	0.128664050990802
Com_3635_pos	tert-butyl (4-hydroxybutyl)carbamate	C9 H19 N O3	189.13611	10.002	Full match	No results	No results	173656.663833	129360.286691	135913.116265	149777.352392	118418.638721	122660.079887	219656.694467	234748.388018	232184.435196	217275.109738	219382.114249	206139.395435	0.624187446092428	-0.679948753398	0.000210420204757449	1	0.566121378618085
Com_3637_pos	(¡À)-Ibotenic acid	C5 H6 N2 O4	158.03266	1.303	Full match	Invalid mass	No results	248221.913242	221809.491176	254916.317608	207532.286618	218589.050062	237204.260564	37403.5965287	35653.9412559	36704.0331213	34613.0039993	34917.7670287	37974.5875428	6.38971297939239	2.67575112796	1.9757366501343e-10	1	2.18947349951134
Com_363_pos	1-Deoxy-5-O-phosphonopent-2-ulose	C5 H11 O7 P	214.02381	8.471	Full match	No results	No results	7582552.19035	7453549.76409	7174499.15331	1723198.08063	7175963.76433	6955817.93416	7242726.23182	7533942.03303	7658386.85602	7184226.19605	7578060.67096	7701905.30656	0.847799978410412	-0.238204165233	0.313774265684885	0.833333333333333	0.318042208845401
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	53773.761683	138642.149126	84339.4431479	64810.3944524	78496.3276986	67181.3887175	74491.0255966	76635.3234767	73944.380639	239212.226738	40372.387395	126742.375825	0.771690251082672	-0.373906214881	0.615875432424243	0.555555555555556	0.176490409434927
Com_3650_pos	2-Acetylcycloheptanone	C9 H14 O2	154.09908	10.574	Full match	No results	No results	249315.740009	239526.256328	234694.693006	232133.814381	226411.986217	225916.794557	109754.353773	182462.87083	114097.426501	127025.194649	119801.54214	139845.163736	1.77556514874761	0.828278296462	0.000442807895322834	1	0.69591006884698
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	52504.1290885	172775.48612	81821.3423992	77705.2499368	110131.628013	85540.9348493	29871.8279211	162333.708074	111956.281266	31677.9933955	210629.200479	145762.636549	0.838561444493913	-0.254011595631	0.990452337003873	0.583333333333333	0.0473540267888258
Com_3661_pos	Proacaciberin	C16 H25 N O10	391.14675	1.087	Full match	No results	No results	201759.736983	172148.645485	235191.525719	166244.402571	111788.133258	138559.601229	122442.78636	197748.334452	195081.795045	180028.977608	90087.3196268	197026.930177	1.04405047929303	0.0621914671426	0.755102053696877	0.472222222222222	0.0657875698568609
Com_3666_pos	Methyl alpha-aspartylphenylalaninate	C14 H18 N2 O5	294.1204	7.754	Full match	No results	No results	227205.687981	177523.478617	243231.056485	244338.058818	211616.287881	216267.07495	22368.7355144	29302.519664	27779.8213607	24788.913144	28860.0499653	24457.6210609	8.37903811714866	3.06678463733	2.06456340123933e-11	1	2.51123941404328
Com_3667_pos	klyxumine A	C24 H40 O8	456.27107	11.062	Full match	No results	No results	182735.952056	211155.613864	222976.406557	191290.961448	191207.697589	178003.24366	220758.645119	200727.149833	199106.159616	171338.464301	178634.435348	192872.021752	1.01197572424666	0.0171746823948	0.817031283718845	0.5	0.0162839546775777
Com_366_pos	Dinoseb	C10 H12 N2 O5	240.07379	1.011	Full match	No results	No results	6074873.90882	6567872.22554	6070269.60319	6090773.40109	2929281.95914	6350695.58548	7314085.34886	7031115.30743	6764857.57855	7283749.01689	7301139.50281	8109951.736	0.778081170319813	-0.362007428224	0.0753658480494263	1	0.334617203984605
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	209612.625639	215589.042104	181681.020854	178602.632988	209528.808313	238403.315203	68772.2756382	59922.4961342	52535.2893188	65359.7144247	58154.1709453	74036.9849732	3.25628177857367	1.70322554695	9.57038360106742e-09	1	1.39692738679224
Com_3681_pos	Cumene	C9 H12	120.09365	11.584	Full match	No results	No results	197402.99641	200325.598587	226534.529981	218008.396198	195191.795155	220248.717983	213620.70959	172395.183544	188138.970266	174903.807544	166062.456189	153476.16342	1.17697475506712	0.235083376341	0.0141907193862187	0.916666666666667	0.197019859266996
Com_3686_pos	AL 8810 Methyl ester	C25 H33 F O4	438.22174	10.718	No match	Invalid mass	No results	181310.925843	146456.233883	197580.836901	143701.016669	156188.375766	181665.78828	178614.842098	167411.427199	127281.086134	183732.039072	188019.153145	191692.380973	0.97121029703952	-0.0421443773618	0.746833399072164	0.583333333333333	0.0325500324537396
Com_36_pos	Scopoletin	C10 H8 O4	192.04188	8.51	Full match	Full match	Full match	96564825.0108	93690699.9251	91874179.1796	83145111.9831	90043258.3691	88096127.2424	89457990.329	89194644.4743	90155877.5857	85841399.1802	87002891.7317	90658431.2686	1.02085803646353	0.0297822547268	0.421154190060008	0.666666666666667	0.0232953276289441
Com_3704_pos	3,5-dimethylpyrazin-2-ol	C6 H8 N2 O	124.06358	0.87	Full match	No results	No results	140939.814788	154691.690151	169519.220327	155960.270201	161382.928299	202590.137711	180264.705092	147019.763124	154467.935321	142859.047237	157784.13206	165722.585081	1.03898869868014	0.0551799618006	0.579897900320104	0.583333333333333	0.0413331415594529
Com_3705_pos	Asiatic acid	C30 H48 O5	488.34893	11.889	Full match	Partial match	No results	228234.106211	228521.976008	228358.48843	210112.153471	215957.625559	217610.518591	176771.08169	205838.484464	173412.003134	200858.798141	190128.02567	213769.003584	1.14474564379624	0.195027075004	0.00840538529707934	0.972222222222222	0.162611498267369
Com_370_pos	L-Histidine	C6 H9 N3 O2	155.0692	0.961	Full match	Full match	No results	4906224.96825	4282950.22833	5225657.71327	3639604.31393	5156653.6427	4687486.60538	5471138.35795	5448828.00466	7810537.98812	7837879.73896	4398702.4529	5450621.32432	0.766071757558617	-0.384448559884	0.0493454065582194	0.888888888888889	0.297654042910546
Com_371_pos	N-tert-Butyloxycarbonyl-deacetyl-leupeptin	C23 H44 N6 O5	484.33875	14.286	Full match	No results	No results	8108562.95979	7514242.91236	7185320.49949	7230977.88097	7255529.06021	7265683.19573	7209814.71814	7155030.95385	7464478.4787	6987965.86684	7118892.11011	7603391.60135	1.02344402326751	0.0334321970728	0.347493235700779	0.722222222222222	0.0268321771240218
Com_3722_pos	(+)-Abscisic acid	C15 H20 O4	264.13524	10.156	Full match	No results	No results	233568.549663	206082.340878	188576.679921	212339.330046	191125.659939	201741.758565	203063.420967	204942.531523	190680.574341	196010.210784	153866.652627	200854.920773	1.0730943705976	0.101776955877	0.215090444330002	0.694444444444444	0.0858291793509517
Com_372_pos	7316	C18 H18 Cl2 N2 O3	380.07075	1.12	Full match	Invalid mass	No results	7404263.18181	7271224.34855	7498608.87329	7174261.20817	6319522.29157	6662768.58821	6922092.06275	6902325.74987	6861051.75747	1883931.8087	6894101.39069	7376211.47752	1.14904931693511	0.200440719456	0.350790353314575	0.666666666666667	0.270282612316431
Com_3739_pos	bisphenol A diglycidyl ether	C21 H24 O4	340.16876	14.989	Full match	No results	No results	88389.3923444	215541.59905	117795.74527	117581.205065	98518.278769	118104.524417	94958.3813216	132745.255724	119106.25388	96448.9319242	234831.608151	148476.097981	0.914543135259285	-0.128876877284	0.665565381763241	0.638888888888889	0.0984585980008139
Com_3742_pos	4-methylquinolin-2-ol	C10 H9 N O	159.06814	5.858	Full match	No results	No results	107523.965051	74548.463054	99209.125718	83468.694674	105004.828422	100414.49342	220947.721658	193604.191592	217907.487693	194794.818515	209284.02497	236701.514888	0.447810057899309	-1.15904116313	3.05770850404955e-06	1	0.956496670295515
Com_3743_pos	2,3-dimethyl-2-cyclopentenone	C7 H10 O	110.07284	15.014	Full match	No results	No results	84118.6231409	179916.7598	124569.120194	101544.036535	136857.620216	110373.132411	74082.9170686	197123.205598	137032.179112	66088.2782102	234592.91281	139030.591992	0.869602239003043	-0.201572439947	0.783638505683493	0.611111111111111	0.0856009015802404
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	222903.520647	150888.354095	152079.658751	94348.5062489	193547.49235	156306.177985	159085.882449	206208.449139	224859.495592	211780.930797	100829.978967	210689.202319	0.871229312565005	-0.198875600451	0.447483414291049	0.722222222222222	0.161992791324457
Com_3747_pos	penicinoline	C14 H10 N2 O3	254.06827	11.315	Full match	Invalid mass	No results	200769.212599	166270.658373	140424.871098	151936.053605	160076.354575	188571.253874	233169.950387	209737.357137	211282.569739	183937.018186	204964.048616	236156.192726	0.788001297898306	-0.343730088975	0.00539326674786655	0.944444444444444	0.286339510383827
Com_3749_pos	Remifentanil	C20 H28 N2 O5	376.19868	6.303	Full match	No results	No results	197965.335261	186240.995901	167366.784131	195335.20769	199500.737144	185986.020516	189066.959263	228653.953386	207716.616443	192426.38835	192974.152674	235954.786913	0.908246365271453	-0.138844407784	0.0778354116315775	0.75	0.111274704455805
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	6672472.89457	6485750.96126	6237348.91472	6751941.45719	5904483.84448	6837626.55306	7285250.07752	7083371.83629	6262507.64828	6726302.49105	6976476.65594	7271612.49818	0.934722688163174	-0.097389682564	0.0659524315802529	0.833333333333333	0.0796933774117784
Com_3758_pos	(R)-dichloroisoproterenol	C11 H15 Cl2 N O	247.05345	0.906	Full match	No results	No results	217163.70147	183540.592641	242630.546207	186497.210485	196617.159213	173241.268822	176687.029185	220251.394969	151358.066212	194692.310061	207481.929242	194851.295809	1.04747001467758	0.0669089453135	0.540968260199597	0.444444444444444	0.0555195083875276
Com_3759_pos	Di-n-Amyl phthalate	C18 H26 O4	306.18201	12.083	Full match	No results	No results	43844.3127019	39201.1507415	48406.9683795	42745.1481798	37835.135509	33321.255362	215121.815428	205851.110475	233780.080043	214834.944457	233187.339779	230077.254189	0.184081856548871	-2.44158065591	2.76477730610543e-08	1	2.00695552322946
Com_3760_pos	2-[(2-Iodophenoxy)methyl]furan	C11 H9 I O2	299.96585	0.875	Full match	No results	No results	86168.9847158	217723.639884	89865.1823025	125328.380788	187409.826171	80981.212675	127119.757577	236501.018315	207325.993451	88079.7206571	119221.399749	215481.315086	0.79244649619307	-0.335614563147	0.324493462436528	0.694444444444444	0.29274513175504
Com_3761_pos	pemoline	C9 H8 N2 O2	176.05816	5.139	Full match	No results	No results	238855.970538	224301.059633	224735.278154	190838.085808	213767.378664	200659.746347	111098.984028	101061.161844	103423.937027	98651.8592555	109002.39494	98823.2413242	2.07882557612905	1.05576871394	4.84754966603261e-08	1	0.8628070147469
Com_3774_pos	Diethyl N-acetyl-3-(benzylsulfanyl)aspartate	C17 H23 N O5 S	353.13077	0.986	Full match	No results	No results	194795.242942	182874.384143	193248.918586	210957.357342	161957.433766	160985.193199	212807.819194	192236.499563	159018.008942	198858.50048	231862.479814	124604.11045	0.986984945314765	-0.0189000157633	0.983659358003523	0.555555555555556	0.00277409636055007
Com_3775_pos	Payzone	C14 H12 N6 O6	360.08086	7.931	Full match	No results	No results	126308.888087	166803.882857	130881.893484	129642.417913	157088.168072	93511.6114177	180454.431721	235112.704818	228251.195962	180485.376895	215876.822638	178979.690044	0.659664617715231	-0.600195369412	0.00218053535325113	1	0.503131640084693
Com_3789_pos	Linoleoyl Ethanolamide	C20 H37 N O2	323.28106	14.542	Full match	No results	No results	196268.563904	201947.088869	184044.18146	160189.112772	180040.162546	179201.385935	171728.83991	184669.752273	200927.311504	187563.781967	156830.337627	232306.516613	0.971485637001915	-0.0417354285459	0.717841747366624	0.555555555555556	0.0285394092433788
Com_378_pos	Betamipron	C10 H11 N O3	193.07354	7.606	Full match	No results	No results	7196567.25192	7427013.04501	6881324.2414	6589206.38441	7019532.27497	6695067.10384	6549333.15583	6431188.30025	6981190.46746	6226685.51016	6338852.07148	6923715.93906	1.05976393304347	0.0837429340746	0.0532298484885644	0.833333333333333	0.0687035213349327
Com_3790_pos	(E)-Ferulic acid	C10 H10 O4	194.05743	0.542	Full match	No results	No results	17075.3661626	35671.6385001	27898.8872907	26388.428899	29923.8758341	17728.0131215	39443.0717022	23665.8029754	22788.0764004	37279.212453	23398.8630726	25755.6326334	0.897612824629573	-0.15583480631	0.478445399986443	0.444444444444444	0.137804432725816
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	175002.072567	204892.457521	174007.511951	217823.640108	200455.476397	219040.000212	94214.1299959	105551.105626	109271.476562	97273.2625941	94183.1295268	97673.016753	1.99145541149913	0.993823178256	4.99017283299096e-07	1	0.810911253537624
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	142129.227794	183592.221028	171302.93314	108968.301078	172321.506353	227883.761198	169576.219476	170718.963859	145389.563345	211280.816082	146068.686133	106310.127563	1.05988719746265	0.0839107286366	0.703455084323785	0.638888888888889	0.0643577945610589
Com_37_pos	1-(beta-D-ribofuranosyl)thymine	C10 H14 N2 O6	258.08432	1.007	Full match	No results	No results	99643437.765	100110419.661	90396503.3338	90898894.2657	98152119.2256	97577856.8122	97667524.4515	108021584.109	61820217.1047	103103535.853	93575596.8987	98884122.3127	1.02434259952054	0.0346983168656	0.665661142088563	0.583333333333333	0.0460363428854123
Com_380_pos	3-(2-Hydroxyethyl)indole	C10 H11 N O	161.08371	8.481	Full match	Full match	No results	4375200.8678	4449313.77492	4544143.38959	4305263.7758	4958253.6583	4398360.13204	7343223.29083	7455893.0521	7348602.54236	6997218.83873	7248754.25726	7605254.876	0.61434505889719	-0.702878893803	4.46057766412645e-08	1	0.576691176263899
Com_3820_pos	(+)-herboxidiene	C25 H42 O6	438.29673	14.567	Full match	Invalid mass	No results	224088.140039	217377.627248	191432.218203	172643.527125	231742.81035	165280.514368	185991.711515	161180.354647	195050.986394	159531.473322	180779.594338	206582.257678	1.10416559859138	0.142956558303	0.216973950000685	0.722222222222222	0.112547989915511
Com_3826_pos	Suberic acid	C8 H14 O4	174.08869	8.903	Full match	Invalid mass	No results	186020.301502	171459.651853	197452.556344	187878.373105	194545.665005	176836.026984	171011.419701	168286.150104	165822.747277	177601.74201	185322.157524	186784.110614	1.05627858679041	0.0789903865666	0.101556185234191	0.805555555555556	0.0645200742570751
Com_382_pos	Febuxostat	C16 H16 N2 O3 S	316.08701	0.988	Full match	Invalid mass	No results	7565490.99806	5366200.47329	7196532.62878	6955290.57236	6610228.03076	7076328.43559	6215313.5394	6299494.70142	6745402.09328	6369385.67224	4980661.09381	6427832.54993	1.10076063652359	0.138500784939	0.181616782953423	0.833333333333333	0.11191207930685
Com_3835_pos	Tolciclate	C20 H21 N O S	323.13574	6.295	Full match	No results	No results	192910.39575	227901.853997	195445.946489	192328.856866	168766.129535	172194.815902	190163.926038	166487.930591	215124.909542	164625.931555	178068.777848	192336.984311	1.03861511743273	0.0546611296588	0.549890639537769	0.666666666666667	0.0440838919761325
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	171660.589312	201964.198526	223988.825018	203907.862454	170694.487664	203958.41133	9827.18138551	10032.6383156	9892.65785442	9663.05678936	9676.61660136	10429.2852649	19.7605173727927	4.30454881516	2.13313936168033e-09	1	3.52086484570744
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	22777.9642212	30715.1673016	22226.4877546	25049.3344361	24491.4262651	28598.4767385	187107.128145	136332.86537	185784.83596	149121.702149	145435.573184	226744.242176	0.149301235400136	-2.74370199172	1.67276068375474e-08	1	2.23664953533899
Com_385_pos	Adenine	C5 H5 N5	135.0543	1.083	Partial match	Full match	Partial match	402616.164164	396346.092977	403040.36219	510958.378007	387144.728695	439350.803817	6640867.31861	7424727.26674	7320690.89096	6967811.84757	6592315.73481	7127164.17908	0.0603575140639645	-4.05032280275	6.30218485860904e-11	1	3.32222909329386
Com_3863_pos	Tautomycin	C41 H66 O13	766.45344	9.771	Full match	No results	No results	179336.28069	213139.086193	210548.511969	174195.443821	192995.870083	214138.500313	23114.3507096	24658.8755449	28646.6495701	27106.4278693	26253.2801689	25708.6121179	7.61700067068762	2.92922302274	3.22030823112742e-12	1	2.39817363239083
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	192384.656275	232273.192201	181735.89539	187695.956749	63939.74359	180938.188242	138806.794239	141263.869763	154567.04619	102225.86232	146965.440025	165948.569545	1.22263478627134	0.289993520201	0.507187957113781	0.833333333333333	0.167500933652182
Com_3868_pos	Picrotoxinin	C15 H16 O6	292.09362	9.396	Full match	No results	No results	188706.405076	132570.183358	185400.849172	96064.5403988	111837.519733	154287.005734	117821.195725	166213.798598	136069.876002	171791.438554	157135.187531	181472.997078	0.933758525136026	-0.0988785852422	0.515212896312994	0.583333333333333	0.104331750832426
Com_386_pos	Trigonelline	C7 H7 N O2	137.04746	1.071	Not the top hit	Full match	Partial match	6456738.99426	6601159.45971	6521785.23586	6019899.93105	6855098.01962	6626440.43123	6646328.92508	6572875.50794	6529411.09941	6588343.84812	6736797.86837	7228132.68796	0.969709413949025	-0.0443756051771	0.21740918635996	0.694444444444444	0.0365698967574527
Com_3876_pos	Desthiobiotin	C10 H18 N2 O3	214.13121	8.663	Full match	Full match	No results	212003.539028	166469.916322	186743.295524	181274.377452	194603.098095	193587.186282	176374.389773	208208.263672	211746.660188	217217.898415	194224.996374	219465.453228	0.924581642301818	-0.113127376942	0.129243085391752	0.75	0.0925857708874657
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	216824.080683	200654.049225	184942.919785	182985.229628	166967.623472	184474.469101	179383.703363	192788.036005	185344.381887	166882.248125	176655.456816	179708.81611	1.05189458572359	0.0729901340277	0.279675486808031	0.694444444444444	0.0570316062205416
Com_3883_pos	Ethylenediaminetetraacetic acid	C10 H16 N2 O8	292.08972	1.161	Full match	No results	No results	142408.20549	165480.382922	164858.405861	135544.911669	160003.895522	205741.492363	173058.355209	32226.6650627	177243.813949	158591.929747	180575.167075	159782.622032	1.10500396229658	0.144051542807	0.463210402670179	0.527777777777778	0.268009625263988
Com_3885_pos	N-tert-Butyl-.alpha.-phenylnitrone	C11 H15 N O	177.11496	1.105	Full match	No results	No results	89743.6433468	132835.78803	91029.0636659	101208.364874	79225.7324641	84909.8694782	75299.737478	86683.1833207	157181.813825	112665.866683	105196.619749	92617.381443	0.919490867644173	-0.121092848983	0.596799595414365	0.611111111111111	0.0831319377530229
Com_3886_pos	(12-Methyl-7-tetraphenyl)methyl hydrogen sulfate	C20 H16 O4 S	352.07577	5.623	Full match	Invalid mass	No results	164575.602969	162357.799039	205828.520797	137739.04563	175854.968857	179895.753221	157656.17736	197852.711729	166774.359406	208288.231162	170685.924334	185541.140182	0.944288797602252	-0.0826999395913	0.411636144858157	0.638888888888889	0.0707109896820178
Com_3887_pos	Dehydrovomifoliol	C13 H18 O3	222.12499	11.743	Full match	Invalid mass	No results	151096.030751	162461.345134	152240.392258	148080.753292	166242.859344	181364.517796	194985.591007	186441.188305	189049.373791	175724.271265	190465.511635	192884.329916	0.85121125423554	-0.232410869421	0.00201546328989376	0.972222222222222	0.192640436812228
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	192066.178018	197740.698881	184894.3263	180478.31605	177195.244707	171953.364562	207516.812753	207884.987106	223861.413413	207923.242338	220832.684837	211892.942439	0.862815613106733	-0.21287581182	0.000284266314518426	1	0.175147683333582
Com_3894_pos	Metyrapone	C14 H14 N2 O	226.10994	8.486	Full match	Invalid mass	No results	197872.344148	197630.060072	198288.511457	220960.876079	202112.720495	194677.849534	204437.751496	185422.393725	209225.119905	192936.333229	192832.789129	204802.923222	1.01839609682726	0.0262987949934	0.511761162280809	0.416666666666667	0.0215410732091615
Com_389_pos	2-(14,15-Epoxyeicosatrienoyl) glycerol	C23 H38 O5	376.25742	14.747	No results	Invalid mass	No results	150239.303236	176942.974651	155814.563749	101832.152986	147223.530625	117062.459327	5646085.33957	5703359.51217	7166453.23135	7059856.25203	5170334.58043	7162300.33202	0.0223991312062522	-5.48041341413	3.09438869655601e-11	1	4.49866838382833
Com_38_pos	Erythorbic acid	C6 H8 O6	176.03183	1.25	Full match	Invalid mass	No results	87248588.5567	84490808.2989	84770672.9065	107513395.745	85444870.0656	78895400.149	79865726.2058	83474603.9127	83329497.5356	89013163.3162	81951365.9089	83912134.5516	1.05346910954236	0.0751480111999	0.334347001353795	0.722222222222222	0.0564663562756045
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	205593.474919	191095.536834	210071.121034	190039.484978	207303.332903	217440.495627	179717.802101	169803.915629	174530.465344	207313.890808	166721.446278	193745.3425	1.11880076893728	0.161953150473	0.0217764904757033	0.833333333333333	0.134925832321846
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	150858.50394	183021.110807	165119.527851	167927.229745	210260.876821	123215.81279	157763.427089	129086.664461	155860.747447	210844.825907	148593.789995	148624.712939	1.05219840398993	0.0734067668584	0.631531497054337	0.638888888888889	0.0599881577904283
Com_3909_pos	Flutemazepam	C16 H12 Cl F N2 O2	318.05727	1.32	Full match	No results	No results	195826.003983	187673.432035	169681.824512	174380.850019	186670.849678	151226.975906	161679.806849	180739.500665	172954.008358	213954.256656	174589.158942	209809.405122	0.956662415585671	-0.0639181746499	0.493319344825562	0.416666666666667	0.0511097017566351
Com_390_pos	Biacetyl	C4 H6 O2	86.0366	0.985	Full match	Invalid mass	No results	6467448.9008	6964542.98437	6860064.45127	6622302.25538	6949089.54105	6495204.73127	6513439.4782	6272707.74984	6798933.49595	6286362.41853	6439684.09804	6256512.85602	1.04643822549357	0.0654871473274	0.038093791303536	0.861111111111111	0.0536080910104072
Com_3911_pos	b-D-Glucosyloxyazoxymethane	C8 H16 N2 O7	252.09686	1.007	Full match	No results	No results	173835.724254	147557.876299	195645.458116	167619.204126	165647.18936	153783.36942	132891.087607	119959.390026	176994.793579	157625.41091	140485.75331	153632.842059	1.13895307850458	0.187708313505	0.0844813480788562	0.777777777777778	0.158232382444225
Com_3922_pos	7-Oxobenz[de]anthracene	C17 H10 O	208.09403	5.619	No results	Invalid mass	No results	105021.884891	145217.411017	137327.009105	127442.051602	121146.537765	137624.994566	119451.438372	133655.768269	131204.827675	130299.737355	136176.378361	157106.800718	0.957772898849869	-0.0622444812471	0.469598116209951	0.527777777777778	0.0536134384828979
Com_3925_pos	isorhamnetin 3-glucoside	C22 H22 O12	478.10999	9.859	Full match	Invalid mass	No results	180724.29143	186438.329794	201428.798654	179428.782158	186321.237806	187686.243788	173794.663406	148023.967991	201011.00707	197530.344616	176324.587985	182396.926422	1.03979883469404	0.0563044434997	0.400416171463538	0.666666666666667	0.0514821841242207
Com_392_pos	(Hydroxyethyl)methacrylate	C6 H10 O3	130.06278	1.177	Full match	No results	No results	7340757.79562	5360844.02839	7214447.32543	5120426.31296	6039054.14584	4920262.87673	1346557.43594	2148929.67724	1859961.77139	1240093.28047	1862200.66342	1153535.70106	3.74516172582168	1.90502801935	2.79999528114712e-06	1	1.57794399883109
Com_3935_pos	Benzaldehyde	C7 H6 O	106.04163	13.098	Full match	Invalid mass	No results	197954.077586	172105.943316	199811.915332	160020.060645	195347.506845	173602.021158	209770.5016	176870.381768	212374.061967	209524.24026	191490.713939	211035.180963	0.907334826656099	-0.14029305944	0.070484012286425	0.833333333333333	0.116544879686453
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	109666.055341	107535.653152	125427.433581	126983.737009	119583.911894	116384.505494	130885.603218	106279.531278	136139.703425	117053.463581	108128.795231	124848.718728	0.975454666269104	-0.0358532689711	0.662274126319587	0.555555555555556	0.0266464030107858
Com_3949_pos	Cinnamic acid	C9 H8 O2	148.05219	6.982	Full match	No results	No results	151257.150422	122589.061575	153329.366937	118439.049755	175803.14482	153498.57927	153137.888664	154151.240035	164405.217262	153449.365386	120417.194134	162996.735165	0.962972863402392	-0.0544329514255	0.600137714699821	0.638888888888889	0.049600236884118
Com_394_pos	Ferulaldehyde ËÉ°ØÈ©	C10 H10 O3	146.03655	8.412	No match	Invalid mass	Invalid mass	577171.38954	559913.482187	572700.450547	550756.189516	575969.318457	587474.758669	6963555.00156	6786190.19943	7351084.09841	6982073.80956	6875969.96417	7194408.8485	0.0812270227329336	-3.62189642447	1.23856888710047e-17	1	2.96678416655642
Com_3959_pos	renzapride	C16 H22 Cl N3 O2	323.14131	6.185	Full match	No results	No results	182866.648706	158737.192726	123813.368325	196205.432294	128989.667778	151787.892618	126054.782989	112350.255408	129027.360526	123308.252592	113501.811131	114480.739934	1.31121438554379	0.390903587676	0.0165528073360664	0.916666666666667	0.305527449707644
Com_3962_pos	4-Nitrobenzaldehyde	C7 H5 N O3	151.02668	6.342	Full match	No results	No results	168721.402176	185245.556879	184293.918976	185527.014628	195688.70639	131835.612707	176431.972439	161202.88265	178665.929033	156410.564688	181078.181545	189069.419767	1.00810585327288	0.0116471328596	0.974376925333722	0.638888888888889	0.00278492742131334
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	73299.8925452	58893.4616412	43236.7976749	61646.5442732	61910.4899947	69831.1876409	77822.3501683	65627.16913	70119.1636883	65234.4872579	48974.6537452	69376.0005972	0.928653712837153	-0.106787366855	0.450246650261224	0.666666666666667	0.0922802420162856
Com_3967_pos	gitogenin	C27 H44 O4	432.32283	10.905	Full match	No results	No results	192504.766784	160620.597762	193583.829995	173272.331196	161205.092881	2840.33689511	2396.33473593	170554.080857	159100.097368	1912.38604711	113398.331027	3455.9906108	1.96094318279735	0.971547734875	0.212334993484765	0.833333333333333	1.81507848676343
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	136281.331776	172040.873986	160137.789641	195257.190049	120315.074201	128978.320773	186122.955589	184639.401001	191373.052818	209463.586942	169204.856411	189977.053223	0.807415986239618	-0.308615943491	0.0295542893994081	0.833333333333333	0.267688732190768
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	153040.921764	199380.873495	199547.373978	159340.804375	181348.225871	174277.022775	139971.129483	193173.890576	144684.930874	189547.142738	161077.69748	185451.130509	1.0523019931782	0.0735487935442	0.479755209892431	0.611111111111111	0.0640544704930649
Com_3976_pos	(�6Ó1)-Microcarpalide	C16 H28 O5	300.19289	14.84	Full match	Invalid mass	No results	94426.1358944	144202.610146	119761.938578	122220.03954	114564.881634	104310.4882	120974.931051	154846.219323	189795.834607	208787.465361	142324.404906	178531.271896	0.702817358914645	-0.508778269917	0.00769120441284933	0.916666666666667	0.407626120793913
Com_397_pos	4-Oxobutanenitrile	C4 H5 N O	83.03698	0.998	Full match	No results	No results	1676457.88366	1695245.13291	1862613.58373	1559324.55407	1798167.53899	1638031.37594	6486317.66347	6117234.29528	6481206.65522	6871516.47112	6478262.01315	6163059.99403	0.265038262481598	-1.91572744424	2.4502999039312e-11	1	1.57045786662802
Com_3980_pos	Primobolan	C27 H42 O3	414.31205	11.1	Not the top hit	Full match	Partial match	191591.4593	159663.534882	192644.54173	172443.226922	159946.917423	160733.023497	142132.855399	169498.226173	157580.872394	155009.128956	112546.774062	158401.809376	1.15846497342879	0.212214424501	0.0593814967283262	0.916666666666667	0.179748966689173
Com_3982_pos	decytospolide A	C14 H26 O3	242.18724	13.068	Full match	No results	No results	114722.741843	119710.806607	133418.274708	111300.390549	116885.850254	116165.571101	48022.3871942	45390.7851225	48864.9449853	39239.0600731	43706.860457	43139.6212676	2.65387510906389	1.40810047931	1.02172523191033e-09	1	1.15462768959936
Com_3985_pos	Istamycin C0	C16 H34 N4 O4	346.25742	0.819	Full match	No results	No results	88108.5066554	119997.854794	120116.776237	152069.882549	124966.097013	91226.5436736	207264.170919	206882.80199	149411.040393	208154.110332	176694.182137	142473.090401	0.638462568241764	-0.647326054748	0.00218167755621121	0.944444444444444	0.53665325643552
Com_398_pos	FARNESYL ACETONE	C18 H30 O	262.2287	13.942	Full match	Invalid mass	No results	4321999.87253	4854835.2591	4698618.76273	4574539.66498	4448675.85405	4595225.19506	285606.933253	298747.384191	295807.822896	286066.431084	272464.197858	304364.467302	15.7733745234504	3.97941943526	4.46734820983185e-17	1	3.25978797447494
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	160894.045291	193908.826236	176505.252499	203669.563517	215689.981033	193683.046141	4772.48870893	4503.20438712	7413.14061175	4484.40554844	4421.37287987	4539.56323869	37.9751793597768	5.24698487359	5.6165791080126e-10	1	4.3150262660708
Com_3993_pos	N,N'-Dihydroxyoctanediamide	C8 H16 N2 O4	204.11062	1.084	Full match	No results	No results	126619.871476	205587.770349	216381.460512	129356.600002	147360.892912	133887.019092	180112.660057	184136.888012	144600.123327	200207.146936	171664.965441	167032.735728	0.915475520735355	-0.127406785146	0.34856996436809	0.638888888888889	0.127994716180552
Com_3997_pos	dimethyl telluride	C2 H6 Te	159.95238	0.874	Full match	No results	No results	150765.81182	153913.834259	103456.168205	101877.824337	115064.37662	86250.0380924	108016.567982	145548.196087	175744.682793	134643.269463	138438.3602	141066.614174	0.843347640524684	-0.245800640617	0.143640147222279	0.694444444444444	0.215977900951322
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	6648005.20973	6627939.03351	6534890.41362	6513367.01075	6390096.9769	6346509.32737	5932177.87035	6245308.87788	6059752.00181	5730798.62296	5745680.02499	6490322.6677	1.07890743411527	0.109571092749	0.00997562948063914	0.944444444444444	0.090777043869454
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	165539.107555	191871.931519	172946.933515	149911.092685	146864.466352	192946.830081	191684.51688	188651.958434	160799.437133	160910.467699	176529.005228	194543.113751	0.950575693680384	-0.0731265826381	0.392681338657274	0.611111111111111	0.0631393107008599
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	159831.685586	187631.814711	155150.960447	157139.772319	153172.365234	152598.267243	160727.622698	198693.443579	163352.613207	140540.681053	160814.283877	161418.279374	0.979684317646648	-0.02961114845	0.753895051026657	0.722222222222222	0.023060114091136
Com_402_pos	Cinalukast	C23 H28 N2 O3 S	412.18331	5.497	Full match	Invalid mass	No results	6556826.4301	6184936.29065	6155987.27165	5625519.25572	6089451.20445	6618105.62299	5878411.13392	5965779.69375	5983131.36541	5976149.34082	5351066.22853	5229818.16102	1.08278387294638	0.114745305232	0.044690162953098	0.888888888888889	0.0941541812531132
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	130352.300835	118442.014219	88702.306805	129034.754941	133927.082927	85594.267626	135302.187798	132855.340382	155511.334219	133133.911667	120542.661508	162259.895153	0.817113353435904	-0.291391865848	0.054477203703538	0.861111111111111	0.252026184338797
Com_4044_pos	5-Hydroxytryptophol	C10 H11 N O2	177.07863	1.24	Full match	No results	No results	165145.989895	181346.565673	136139.452583	164224.479838	140902.256697	151063.520125	172834.194953	210419.284289	180367.523039	168451.336113	166446.396726	155932.705342	0.890341867615698	-0.167568695874	0.084202745426473	0.805555555555556	0.137806731134066
Com_404_pos	L-Tyrosine	C9 H11 N O3	181.07355	1.293	Full match	Full match	Full match	271625.897268	271291.060428	264112.086441	278206.190643	278102.721262	296227.629027	5954544.92994	5999917.69479	6083514.8453	6378813.19336	6114539.91016	6940246.91105	0.0442886501309171	-4.49691916363	4.30093948928218e-15	1	3.68283606125068
Com_4050_pos	1-Butyl-4-piperidinone	C9 H17 N O	155.13065	15.006	Full match	No results	No results	44767.4642926	138904.923392	67134.1356648	59815.6799098	83620.9199097	67211.8398011	34955.4964467	157942.576152	87890.9657909	34341.2310365	206734.200793	91216.7209201	0.752681650716677	-0.409888293796	0.705495395968464	0.611111111111111	0.164821298011697
Com_4057_pos	Pentoxifylline	C13 H18 N4 O3	278.13687	0.899	Full match	No results	No results	197408.936593	207729.157733	178693.370723	208382.306425	156056.154569	150668.605049	122557.688573	174251.81054	129859.781156	158419.421264	108229.868748	158208.41214	1.29055045087071	0.367986541121	0.0216533764890118	0.833333333333333	0.307843345463701
Com_4058_pos	1-Naphthol	C10 H8 O	144.05726	10.132	Full match	No results	No results	143273.564768	163254.491216	160973.004602	147993.223957	134548.687289	150299.554397	154277.878347	170596.198418	154899.505067	162350.728752	173604.13724	165699.541407	0.917380119691171	-0.124408451402	0.0373674985864948	0.861111111111111	0.103350177836604
Com_4059_pos	4-(2-Pyridylazo)Resorcinol	C11 H9 N3 O2	215.06892	5.709	Full match	No results	No results	152209.964171	185636.268521	196039.913068	189716.166375	189522.878252	202028.476899	143508.168697	144137.126588	149390.929679	158701.002059	152207.012267	152348.102505	1.23865728443564	0.308777073322	0.00249958003011689	0.944444444444444	0.24890263620455
Com_4060_pos	Lisuride	C20 H26 N4 O	338.21205	14.268	Full match	No results	No results	149951.409957	172283.682532	156884.666307	196611.137786	183264.312317	204304.070685	18449.7981071	19068.7301805	17857.0364836	17603.2691172	18175.7499732	17688.5380967	9.7690994199098	3.28822557117	2.47187077972855e-08	1	2.68668505359472
Com_4075_pos	Indole-3-carbidol	C9 H9 N O	147.06812	7.603	Full match	No results	No results	147788.109137	129063.615994	119418.732951	124861.050839	153632.710993	129421.093927	145828.66397	140881.366943	137856.374025	147590.7743	148611.468577	173388.866569	0.899377683354836	-0.153001008649	0.0678281668183186	0.75	0.12710194903706
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	5878682.16684	5285756.63214	5745416.09741	6240139.58509	5491649.2833	5677686.01137	5967130.00002	6034769.88624	3723520.83816	5627415.67196	5116129.36485	5244344.65647	1.08217430864598	0.113932896545	0.283801063534786	0.666666666666667	0.106334945565775
Com_4111_pos	Sulforidazine	C21 H26 N2 O2 S2	402.14891	7.807	No results	Invalid mass	No results	190839.918934	179033.284253	202660.468741	170091.48603	179767.87409	181560.404315	195393.465896	168126.789989	180253.480765	193869.083505	164837.734945	203317.311247	0.998332036948043	-0.00240837111929	0.997346715984214	0.527777777777778	0.00393614620539854
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	148410.938861	122980.575317	110578.173729	118636.669644	125748.866988	118167.425836	5160.44163417	5405.46107268	6216.47904628	5623.84294897	5087.26114567	7938.7507796	21.0125784100201	4.39318129788	1.63589233897328e-10	1	3.60828013494405
Com_4117_pos	Poly THF n5	C20 H42 O6	400.27862	13.892	No results	Invalid mass	No results	110195.652423	179103.898446	171775.45306	148294.27171	126873.026433	149795.039314	169097.06788	180385.574072	163024.771253	177594.492909	162577.275258	161389.181964	0.873745176776037	-0.194715508303	0.107592912783703	0.75	0.174622824291124
Com_412_pos	Volkenin	C12 H17 N O7	287.09952	1.083	Full match	Invalid mass	No results	5563095.14029	5314392.07377	4872489.36364	5225203.20298	5399254.01617	5841446.63423	6472821.99103	6006408.69897	5428722.34662	6527548.92519	5824200.22452	6568736.15843	0.874755538899024	-0.193048200336	0.00829348209558971	0.916666666666667	0.157208309928278
Com_4132_pos	Phenyl phosphate	C18 H15 O4 P	326.06943	13.047	Full match	No results	No results	97348.7394836	130563.11925	185898.669956	162063.989433	183120.560761	143863.872468	63182.8764443	54502.5190374	94683.2859843	62042.4752614	61390.8677195	76635.9211853	2.18907828659573	1.13032354961	0.000144953765565331	1	0.918573551438648
Com_413_pos	Dehydroglycine	C2 H3 N O2	73.01622	0.984	Full match	No results	No results	4287455.087	4375664.81628	4405965.10418	4261296.88275	4346543.1223	4044116.91845	6573083.21967	6274717.82053	6666319.18205	6184874.43162	6638486.26863	6264857.08529	0.66630787818524	-0.585739143272	9.99403529598871e-10	1	0.479739561624036
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	138729.820333	152314.906474	77117.4656388	200415.885099	131911.890426	183887.310816	115385.187863	128606.669554	127765.468413	117679.455528	99356.8837628	105904.513994	1.27303814141804	0.348275644385	0.209310632602398	0.833333333333333	0.239576150637349
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	203062.118162	202725.037974	187137.402937	160622.664138	197750.881803	194806.790555	194021.689296	177842.467546	180492.182075	189058.294334	174750.815024	185075.014985	1.04073990541193	0.0576095652206	0.376226609841451	0.777777777777778	0.0444550719969012
Com_4146_pos	alismorientol A	C15 H28 O4	272.19779	13.857	Full match	Invalid mass	No results	117254.234093	148619.288434	153191.698573	146498.714531	130516.526089	137248.876977	112566.993911	145829.042646	159901.038604	115186.650303	154372.569503	117598.605705	1.03460707483652	0.0490829621063	0.611130759823264	0.555555555555556	0.0498331467308426
Com_4147_pos	2-AI	C9 H11 N	133.08891	10.172	Partial match	Full match	No results	170742.707339	186010.918487	169629.474387	183384.94236	176964.972519	195443.972378	181730.261313	183341.995446	189479.662651	191802.200455	181380.016924	199914.201789	0.959675947232503	-0.0593807601405	0.158136097600483	0.694444444444444	0.049408674255404
Com_4148_pos	Aprobarbital	C10 H14 N2 O3	210.09986	5.451	Full match	No results	No results	162770.761764	153249.964589	182629.011655	175013.778101	168148.380726	176449.276141	31995.0610047	36794.3297406	42454.0565014	41860.2027404	34495.5547304	38637.981949	4.50085676886106	2.17019965445	2.27546815966663e-09	1	1.78175678005429
Com_4149_pos	Butabarbital	C10 H16 N2 O3	212.11558	6.074	Full match	Invalid mass	No results	141394.551958	152064.379502	155283.660237	154503.956822	145669.949657	145113.271578	173540.086886	185013.136475	177237.700514	192436.650517	172303.354539	193494.015252	0.817193222611251	-0.291250855752	2.50102334749001e-05	1	0.238019081401358
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	156591.318515	165529.106484	175680.159936	155351.384702	175321.012805	174605.144179	184959.917594	171537.583125	179119.790914	162842.063543	158889.045682	170689.463709	0.975720993548703	-0.0354594253456	0.471994548811812	0.611111111111111	0.0292495061878323
Com_4163_pos	Benzene	C6 H6	78.04679	11.568	Full match	No results	No results	187768.73608	164701.383892	155357.687043	99780.6750897	146394.46082	140407.652466	157471.586185	154397.495153	156745.973949	146420.116689	82677.4033124	145120.630485	1.06119525104611	0.0856901244904	0.642513749745404	0.555555555555556	0.0761773241848097
Com_4168_pos	N-Hydroxy-4-acetylaminobiphenyl	C14 H13 N O2	227.09401	10.42	Full match	No results	No results	157348.735167	142375.840215	123648.336387	166781.869549	157522.378853	145515.909163	153807.925815	199418.685012	187561.429314	148813.820359	104241.029498	158051.426826	0.938332179893817	-0.0918293518393	0.655263253546212	0.638888888888889	0.0568755230689438
Com_4186_pos	1-linoleoyl-sn-glycero-3-phosphoethanolamine	C23 H44 N O7 P	477.28415	14.341	Full match	No results	No results	31011.4473819	34974.9019908	24909.9096787	22051.1692875	22212.6924311	23342.6445966	156598.526539	186401.461643	202031.114994	183485.549647	184423.132389	194627.164041	0.143108970047817	-2.80481399209	8.36539571980977e-08	1	2.31279182059738
Com_4187_pos	Misoprostol	C22 H38 O5	382.27083	13.895	Full match	Invalid mass	No results	54963.1003587	54188.9500375	50173.8459035	53787.5515346	48624.863174	50089.7402636	48673.6180259	48058.4834397	52711.8382623	43438.5609146	40060.8089599	51762.6933108	1.09526335265565	0.131277803059	0.0879641112178287	0.805555555555556	0.1116734944662
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	64549.3823493	49119.6979402	62095.8807921	77741.85527	51876.341305	57939.9451199	130109.076657	153292.515785	201618.937516	176345.972925	161772.836445	190395.40825	0.358471284427808	-1.48007053934	6.75876545644795e-07	1	1.21388316276833
Com_4192_pos	2-Phenylpent-2-enal	C11 H12 O	160.08848	12.275	Full match	Invalid mass	No results	120302.430517	148596.892748	172739.138698	150405.240563	142152.350051	107023.865721	135139.508262	134638.123086	164405.41571	160986.661994	155574.691168	161949.327484	0.92168916336721	-0.117647806356	0.291773890592715	0.666666666666667	0.106491691962884
Com_4197_pos	Trimethylolpropane trimethacrylate	C18 H26 O6	338.17162	11.06	Full match	Invalid mass	No results	141339.219325	139475.95018	116107.817339	125517.096213	137900.895924	167063.045437	155433.116535	149228.13398	148775.763159	95894.6795047	131397.428464	147228.375557	0.99933152029715	-0.000964734841004	0.951845419677494	0.611111111111111	0.0125669809461285
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	126952.745067	159131.661726	148481.590023	104942.01923	124712.399403	156006.138344	165036.835078	164515.509426	157298.041679	109899.77075	113864.438725	152122.686508	0.950725754813479	-0.0728988518349	0.64954624203948	0.638888888888889	0.0574921842096049
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	133961.487826	149307.603419	201306.624474	162535.913912	136813.6043	142101.849716	82506.4071512	112487.381128	113552.692863	107273.57182	96784.8874728	93894.3791905	1.52683944347836	0.610548361889	0.000428897511909806	1	0.495741265945005
Com_420_pos	Alpha-Linolenic acid	C18 H30 O2	278.22355	14.103	Full match	No results	No results	3797512.36219	4129871.82565	3701546.06148	3601989.08423	3758115.43713	3737599.22306	2104904.39988	2155589.49862	2569202.13219	2439655.23139	2115479.46306	2467787.35438	1.64060207704272	0.714225360063	3.30595126179547e-06	1	0.587932029275152
Com_4216_pos	5,5'-Dehydrodivanillate	C16 H14 O8	334.06771	5.862	Full match	No results	No results	151698.111875	160931.412546	158020.201814	130671.4655	180314.301546	162914.858409	164826.111961	180335.788886	197442.117338	157888.606995	164143.86377	156690.725634	0.924826381009271	-0.11274554306	0.192386813638545	0.722222222222222	0.0938364720507153
Com_4220_pos	1-Naphthyl glucuronide	C16 H16 O7	320.08837	7.002	Full match	No results	No results	147821.714805	144297.401747	115173.625355	108696.10454	120647.418508	132853.87159	150399.377725	134772.758728	159585.553819	119831.97748	127899.236707	100612.619927	0.970229047461131	-0.0436027221978	0.769619196052053	0.583333333333333	0.0302371310903953
Com_4221_pos	Homoveratrumic acid  ¸ß޼«Ëá	C10 H12 O4	196.07318	7.528	Partial match	Invalid mass	Full match	146020.919677	157432.34332	164623.305193	131682.831329	157938.99774	165034.824811	153332.591117	153357.570841	152090.289713	160962.734173	167059.178088	157819.126777	0.976828529888123	-0.0338227576589	0.521652870288705	0.472222222222222	0.0306751097600537
Com_4226_pos	FENAMIC ACID	C13 H11 N O2	213.07831	7.537	Full match	No results	No results	144043.849789	139878.865936	145310.842825	147465.358459	152357.139767	139029.904274	148223.918784	145517.895558	152343.379951	138661.332527	120226.845977	147348.722536	1.01849519777009	0.0264391779772	0.599791668508534	0.5	0.0246801919913516
Com_4231_pos	bisphenol A	C15 H16 O2	228.11616	10.163	Full match	No results	No results	156013.010963	151310.859407	198757.899408	121583.85514	124591.816694	132639.502056	139173.074723	119245.150031	105913.38373	155352.494816	125863.15025	122677.802868	1.15187201494573	0.203980427144	0.180023867771217	0.722222222222222	0.158604062239496
Com_4233_pos	4-(2-Aminophenyl)-2,4-dioxobutanoic acid	C10 H9 N O4	207.05258	5.913	Full match	No results	No results	176796.251442	160538.741943	160510.868664	184312.146003	194329.610626	165915.188369	134111.386412	145730.476978	131773.10935	141717.621206	129954.216201	154740.967803	1.24387619894527	0.31484290343	0.00046871201631947	1	0.257107316118804
Com_4236_pos	Esmeraldic acid	C30 H22 N4 O5	518.16142	0.966	Full match	No results	No results	144254.37222	156465.701561	198238.244545	146898.77435	151673.724232	138040.727288	133054.634103	107415.823295	129407.219796	143366.36951	141245.15789	140431.995139	1.17693621016805	0.23503612856	0.0420161630015756	0.916666666666667	0.189511956504599
Com_4238_pos	leucoline	C9 H7 N	129.05761	5.9	Full match	No results	No results	72106.6068392	81009.3301158	78580.8071648	79620.7664488	84986.439479	73098.8592817	196905.805117	141919.507569	158396.926471	144471.143241	174794.053229	179872.885266	0.471117525945425	-1.08584109248	3.35608836420801e-06	1	0.883132942947181
Com_4239_pos	Tricine	C6 H13 N O5	179.08004	1.129	Full match	No results	No results	195437.557533	172982.06004	141550.896212	155755.735322	136721.088016	180597.298157	188633.861851	156002.950333	162839.182679	122174.242655	140633.452102	123824.818707	1.09946905339198	0.13680699742	0.299102567547112	0.666666666666667	0.116473142737506
Com_423_pos	risarestat	C16 H21 N O4 S	323.12037	0.982	Full match	Invalid mass	No results	5697577.20033	5914629.31194	6102666.64324	5872139.59657	5349718.90189	5734894.79606	5684120.77748	6169830.54546	5596121.93433	5823669.39603	5539403.25816	6226158.80169	0.989506690668379	-0.0152186326257	0.713680919155604	0.5	0.0124333214551956
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	15230.346159	10924.0235122	13280.6179889	14906.962291	10143.9532184	17946.1545459	149563.86769	158745.889261	136319.091906	157946.127027	161686.874832	191853.302328	0.0862156168668174	-3.53590697086	1.69339107637636e-08	1	2.91278237584465
Com_4247_pos	Pioglitazone	C19 H20 N2 O3 S	356.12099	1.097	Full match	No results	No results	62027.683859	74827.4942003	50490.2517117	69675.2518306	62496.4352488	72169.4400415	115486.767299	65990.082983	74259.057715	56304.9355339	136088.963223	85348.3077218	0.734212981308236	-0.445729472545	0.11640240196971	0.75	0.318017336401163
Com_4255_pos	Oxomemazine	C18 H22 N2 O2 S	330.13898	0.932	Full match	No results	No results	166813.131639	172911.737866	164115.954246	191930.146693	191168.569968	180010.279457	127418.491278	138813.843519	120304.765754	127947.163403	130723.793992	146437.580141	1.34776188806809	0.430565635061	1.92050694608224e-05	1	0.352887695154069
Com_4258_pos	fentin	C18 H16 O Sn	368.02092	6.605	Full match	No results	No results	179989.756812	197334.887539	184760.030831	152799.741747	155758.11205	171510.459593	162258.806837	182830.534894	181212.434887	153738.651917	136611.280685	145366.106769	1.0832990525239	0.11543156431	0.224566634513915	0.694444444444444	0.0967020795798676
Com_4275_pos	cyclofenil	C23 H24 O4	364.16857	13.749	Full match	No results	No results	50955.0565741	55681.7352892	55617.4168531	57370.1266562	58967.0329439	70822.2445358	110462.798232	106460.21269	195444.805286	173895.848976	146158.767546	176575.329679	0.384394359702596	-1.37934092758	9.22091295603434e-05	1	1.10482506620846
Com_4289_pos	Flutoprazepam	C19 H16 Cl F N2 O	342.09365	6.438	Full match	No results	No results	148080.700021	161910.132801	104296.159825	158734.403969	116849.950768	151647.918382	129504.763001	119943.532984	167817.24618	183400.294597	126422.207679	183934.7054	0.923708289296694	-0.114490780076	0.502314535440299	0.333333333333333	0.0917535463285148
Com_428_pos	N-BOC-4-HYDROXY-D-PROLINE, CIS-	C10 H17 N O5	231.10997	1.087	Full match	No results	No results	3455473.75609	5169564.35513	5115941.11191	4766791.81931	4982036.96471	4708933.00511	5125411.90476	5089946.14087	5600953.59048	5233653.05457	4927207.62663	5068297.71523	0.908304528251747	-0.138752022326	0.157007113552575	0.777777777777778	0.123246821568839
Com_4290_pos	Benzenesulfonamide	C6 H7 N O2 S	157.01947	10.899	Full match	No results	No results	128384.290914	143445.537848	125528.036952	125567.070599	130867.728779	129932.535269	123701.78406	122385.378831	123485.727527	103019.122286	137746.53677	143177.586872	1.04009079906569	0.0567094799469	0.421596712310702	0.722222222222222	0.0517077451310645
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	146193.236591	124429.85493	171806.537135	180233.494202	177936.107526	170207.589888	4280.70263489	4281.16372213	4702.36167502	4279.61503582	4360.37219565	4351.6830608	36.9748087946068	5.20847078172	4.51897355876985e-09	1	4.2573277971254
Com_4311_pos	etacelasil	C11 H25 Cl O6 Si	316.11211	6.237	Full match	No results	No results	151262.994437	150553.837694	119924.677533	103926.192904	150448.759674	148479.625017	158274.671333	141839.958901	140702.58896	158938.954282	186201.013047	140188.363643	0.89035258778839	-0.16755132519	0.162260509527565	0.666666666666667	0.143312067895135
Com_4334_pos	trans-Anethole	C10 H12 O	148.08857	8.01	Full match	Invalid mass	No results	140108.834158	174605.960382	154448.006425	164834.970909	158758.946715	147869.458252	146903.854748	134474.025833	145711.115978	156022.572313	140504.200963	144978.645658	1.08292910944761	0.114938804538	0.0702529361772125	0.805555555555556	0.0924201133298879
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	155535.076414	122493.436411	96171.4097128	165620.554188	102826.787958	120372.154114	107046.704241	94498.4905865	108048.990024	100412.042975	97280.1848247	87106.9312116	1.28369441999324	0.360301813653	0.0468493154879639	0.833333333333333	0.275000778892512
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	126917.810651	129085.648797	129477.845141	105129.422569	100797.991206	86796.4968249	142020.036141	143155.973416	191575.866196	180576.994818	153685.755424	172165.360735	0.689807791393895	-0.535733670725	0.00150534147331683	1	0.444265119581337
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	167109.723961	140379.55417	136323.085178	150328.763455	160263.802266	164064.316866	160068.90632	187239.722848	158394.220769	162272.175449	165596.821555	163176.46072	0.921465568425502	-0.117997835911	0.0828213968996586	0.694444444444444	0.0982553701248032
Com_4344_pos	acetic acid geranyl ester	C12 H20 O2	196.14584	12.451	Full match	Invalid mass	No results	137076.897897	140865.227317	153598.252988	139028.726806	107718.920917	138880.248457	85444.4400784	76226.8131396	65020.1885579	79626.8163312	81677.3681042	87653.0399864	1.71800812754166	0.780736861585	9.67546707707664e-06	1	0.638320632665892
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	171760.529701	164905.35012	178079.373275	177606.322997	177869.76716	182257.995535	5492.69113533	5349.97040375	6679.34694861	12196.2978165	8500.74415161	5835.97405421	23.8901090282871	4.57834153278	1.66073544118302e-06	1	3.8045148871814
Com_437_pos	L-Threonine L-ËÕ°±Ëá	C4 H9 N O3	87.03186	0.994	No match	No results	Invalid mass	3216840.37436	2482422.06809	2602328.80055	2559047.43101	2490298.91325	2436666.36594	6159113.32217	5702258.34667	5522184.63237	5657901.12656	5897305.00279	5848630.06739	0.45383119629131	-1.13977231182	1.26424102775246e-06	1	0.938484210057928
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	152901.057821	166656.49812	133442.972601	151521.271339	123895.931662	126786.025552	137170.480637	165083.757419	125346.765789	152019.6672	112758.4429	155222.299629	1.00896924356101	0.0128821973994	0.882983913336778	0.5	0.0136837050366422
Com_438_pos	methocarbamol	C11 H15 N O5	241.09427	1.085	Full match	No results	No results	5207316.91086	5475170.24634	546622.770386	4682083.23549	5677846.00527	4875947.93053	5544641.8097	5222691.63248	5292639.0548	808349.820644	5950451.44556	5367342.01141	0.938937003967416	-0.0908997283955	0.824888270043099	0.666666666666667	0.134030523640737
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	150428.922676	140095.926977	103028.479323	143071.663485	118981.611189	129577.581327	131527.569974	157942.036218	127910.182921	134873.646874	124828.509583	124003.57382	0.980150266072581	-0.0289251502523	0.727103082960559	0.5	0.0289478560623519
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	87825.8802763	95873.7693614	80797.4165293	84231.6160563	91279.018653	87663.4566891	94581.5156044	97735.0106252	94863.3554178	99000.3422738	102035.491068	112436.74447	0.878496623555809	-0.186891353547	0.00483125093528207	0.944444444444444	0.152824446257802
Com_43_pos	Citric acid	C6 H8 O7	192.02659	2.055	Full match	Invalid mass	No results	51918709.575	57782946.3829	65332368.7195	74234166.6333	54320401.6084	53780717.1875	54467545.5533	58709997.5833	56876970.7655	68750606.9312	69949126.1911	72536995.8874	0.937260733756916	-0.0934776521556	0.396744940384382	0.694444444444444	0.0789127211230082
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	96760.1890656	113169.638834	56197.2793792	114770.829497	142320.186974	110708.649323	132930.95582	113801.561938	147772.625484	121041.215212	109795.970693	181865.122073	0.785333153348242	-0.348623292194	0.117450598705526	0.777777777777778	0.311468226005035
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	152581.736467	135113.968508	174563.652531	126256.973136	143049.996578	153128.099469	164087.620135	167122.863387	128397.019245	149099.956676	158969.726015	175972.240546	0.937524468631691	-0.0930717507244	0.34000293145709	0.694444444444445	0.0766874388156221
Com_4424_pos	Pirimiphos-methyl	C11 H20 N3 O3 P S	305.09765	5.631	Full match	No results	No results	121594.172291	126011.28585	132269.711684	91191.9751494	134972.762154	141158.441681	133051.355779	160347.56287	186708.232599	141131.503814	112028.765809	134058.278672	0.861496839310889	-0.215082591436	0.16021958872273	0.722222222222222	0.172350867186849
Com_4435_pos	N4-(4-tert-Butylphenyl)quinazoline-4,6-diamine	C18 H20 N4	292.17012	14.986	Full match	No results	No results	141729.56954	102131.719978	120916.308742	117152.034249	132290.565073	124460.066099	129361.609227	139948.738644	154824.971469	158526.229501	178900.105548	149289.978105	0.810977592100727	-0.302266042605	0.00863430707858704	0.916666666666667	0.247665911782714
Com_4440_pos	Sildenafil N-oxide	C22 H30 N6 O5 S	490.20163	8.14	No results	Full match	No results	178025.950823	154324.055472	152375.132358	159056.961248	154613.068844	177161.21284	141832.133306	162173.749074	127471.877035	151154.250123	94323.4380433	142765.85204	1.19010739630127	0.251091769432	0.0648336351431707	0.888888888888889	0.220041895158878
Com_4443_pos	Buchananine	C12 H15 N O7	285.08382	3.228	Full match	No results	No results	88666.6039645	178744.721633	155409.091368	152968.016241	145891.681699	148199.786554	146619.647815	139408.026326	185126.409018	167728.389086	140188.314117	157331.744836	0.928959365740508	-0.106312602829	0.432987777596434	0.555555555555556	0.106689585940846
Com_4452_pos	Curcumin	C21 H20 O6	368.12449	9.932	Full match	No results	No results	141310.60588	142269.668493	137775.208847	127565.52371	124504.975607	112550.557551	134676.032208	136044.075137	135978.75146	121197.964593	118290.328135	116792.56899	1.03014080053037	0.0428415396844	0.563737150342658	0.666666666666667	0.0339613659753468
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	42328.8136528	37974.1143451	37790.9966158	34076.9511848	38826.1991731	35115.7258963	133479.955064	99217.686557	113336.939053	173554.422184	116300.086466	133334.882194	0.293949238765512	-1.7663610531	3.32581617437136e-06	1	1.43137500833855
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	143003.480619	105654.805359	162079.678216	168829.588892	125701.547455	139715.437164	163466.171747	149267.681758	166834.41358	144047.226677	139589.811127	135803.425597	0.939906931991868	-0.0894101842685	0.392499158116302	0.611111111111111	0.0842439542496465
Com_4463_pos	N-acetyl-L-2-aminoadipic acid	C8 H13 N O5	203.07898	6.083	Full match	No results	No results	141603.070582	137866.288091	144230.777323	147080.908664	141523.374583	175727.31416	19808.2260159	21884.6950264	22725.3662562	16899.5409951	18567.5254953	19110.5899581	7.46270591618706	2.89969883477	1.86808401793644e-11	1	2.37719417611432
Com_4464_pos	Tris(2-butoxyethyl) phosphate	C18 H39 O7 P	398.24176	13.597	Full match	Full match	No results	107059.2405	119850.452761	150911.283313	146322.476149	113906.573643	175725.501046	141926.064638	153829.604032	150118.248161	163370.073191	157026.186485	143448.516894	0.894535347371708	-0.1607896037	0.175391961067254	0.694444444444444	0.148734373706198
Com_446_pos	D-Glucosamine	C6 H13 N O5	179.07906	0.903	Not the top hit	Full match	No results	2306827.33499	5046644.606	3053035.59299	3366499.21675	3407913.08692	4025621.12864	2020511.95994	3104249.00396	3223356.74022	3329486.35706	3814507.21998	2978797.85806	1.14810488246414	0.1992544421	0.381110365702267	0.694444444444444	0.150423824851564
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	147477.593206	114360.046591	132615.922573	119391.721453	127527.899783	117728.608356	154702.269707	104988.65744	160697.27217	172386.375504	156114.578039	159367.319059	0.835779116837054	-0.258806383621	0.0722677238451737	0.833333333333333	0.202828237128646
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	135145.544444	124273.637917	135527.747522	121357.044242	124165.369915	140885.603365	140465.047907	177657.789196	153763.525521	157187.811455	144534.545748	130714.465936	0.86402180073018	-0.210860380405	0.0209855208321865	0.888888888888889	0.169045987131855
Com_4497_pos	Androstanolone	C19 H30 O2	290.22346	14.285	Full match	No results	No results	82173.8237682	87723.5807649	108671.686491	119901.825587	95032.3358496	88673.7782176	120739.591149	95636.5331207	11085.1816334	98254.7677727	84877.9879694	82003.9898065	1.18185004784856	0.24104699918	0.361964806276616	0.583333333333333	0.433882037847944
Com_4498_pos	L-gamma-glutamyl phosphate	C5 H10 N O7 P	227.01884	0.949	Full match	No results	No results	149883.372256	153488.184197	109365.024625	141618.170475	136527.310967	143813.067353	137842.681165	148930.684573	130817.337903	137096.217544	134511.60406	145397.7438	1.00011845347465	0.000170882119863	0.931306142653502	0.611111111111111	0.00663348214350492
Com_449_pos	Mevalonolactone	C6 H10 O3	130.06281	1.915	Partial match	Full match	No results	3913969.96145	5405200.36914	4862568.75337	5077048.29384	5730906.44983	3937366.08857	586753.9347	572115.673757	580579.046165	534363.919964	578463.444208	583626.8392	8.41905639121842	3.07365854493	2.14585774031758e-07	1	2.50592843399673
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	87817531.9683	89841728.1978	92269742.7457	87482504.963	87363486.5095	87230289.9577	96504420.9514	91222190.8726	74058042.2607	89476995.7238	88502031.3207	92325446.394	0.999842426434101	-0.000227348514626	0.940566120694128	0.694444444444444	0.00358410457284666
Com_451_pos	Droxidopa	C9 H11 N O5	213.06328	1.418	Full match	No results	No results	3505036.27228	3189823.89655	2952708.34723	3419221.87943	3747128.15326	2523486.1073	2969050.25876	3233654.86418	3208117.0038	3195968.83842	3130212.04597	3098448.754	1.02664936828589	0.0379435419213	0.765480294601617	0.583333333333333	0.0221762109106677
Com_4521_pos	Methyl 6-iodonicotinate	C7 H6 I N O2	262.94412	0.878	Full match	No results	No results	120044.683255	176533.602748	128717.017889	175198.478474	106630.322582	97897.7434096	26651.8378693	40614.1468992	26080.7092377	31754.1212459	27104.2673461	42755.4070124	4.12915380939744	2.04584615935	1.22572073694112e-06	1	1.66967605650908
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	142329.577015	155554.035434	144527.606714	174830.898812	107563.695638	159940.473868	25813.4894313	30581.8314109	38561.9137994	40329.0745169	36446.5072078	36375.4573584	4.25137488118999	2.08792947972	3.53318972797842e-08	1	1.71067491001447
Com_453_pos	Nicotinic acid	C6 H5 N O2	123.03186	1.286	Full match	Full match	Full match	3756913.56021	4387184.87967	4050021.92444	944941.203407	4709005.82046	4298403.40344	3154653.49482	3293471.38394	4004940.30442	3306503.92759	3074104.86618	3635493.52788	1.08194291665263	0.11362438453	0.907754718306837	0.805555555555556	0.0373158350790095
Com_4546_pos	Liafensine	C24 H22 N4	366.18445	15.202	Full match	No results	No results	73477.0758186	101533.995473	107237.434604	97677.5172796	78350.6591566	148669.219113	75070.0782505	111869.19792	166070.810408	117598.162446	167048.011591	173333.652614	0.748401295187307	-0.418116039571	0.136187007139481	0.805555555555556	0.325437740007906
Com_4547_pos	Sildenafil	C22 H30 N6 O4 S	474.20661	8.016	Full match	No results	No results	146057.243915	152235.998356	135873.158189	142422.316458	138652.341715	155067.766543	146615.106676	164437.45201	150103.092255	96499.8983271	154714.565899	114336.013435	1.05274267973267	0.074152843733	0.472436873330689	0.527777777777778	0.0812860901385319
Com_4554_pos	Fedratinib	C27 H36 N6 O3 S	524.25871	8.0	Full match	No results	No results	152960.204291	124447.121402	178010.159902	130312.932422	136477.306148	152548.890902	9713.89377232	10576.9845479	9824.73750298	9639.50366476	9539.5197819	10333.5935567	14.6701750764842	3.87481418338	5.71070371066031e-09	1	3.1663976617816
Com_4556_pos	aminoterephthalic acid	C8 H7 N O4	181.0372	5.632	Full match	No results	No results	133100.087716	155083.289998	135539.591253	121939.802041	139514.384886	128545.587154	152534.197137	149509.791869	149557.800713	164454.375058	148946.280644	133780.606563	0.905360577562922	-0.143435606716	0.0421612877765977	0.805555555555556	0.118733406181142
Com_4557_pos	DEHA	C22 H42 O4	370.30718	15.935	Full match	No results	No results	150212.135393	146447.269788	131073.795544	129116.806458	146985.407024	158712.356841	128362.216824	161505.063365	159647.89225	141827.104739	85779.2855478	172422.374761	1.01530684051453	0.0219157967604	0.745052063540675	0.555555555555556	0.0441180868525547
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	56628.9834948	67209.9846036	84303.7201099	54110.9051986	70182.1512401	66363.9972305	65842.3448158	62563.5463856	72928.5086472	64421.3777615	44472.2286098	84936.0815046	1.00920036578712	0.0132126343353	0.880826106080905	0.527777777777778	0.0201559221699737
Com_4570_pos	Doxofylline	C11 H14 N4 O4	266.10209	9.012	Full match	No results	No results	163455.593668	171610.340806	170150.223208	160777.889259	172806.665985	159401.167932	8348.91382578	4238.4011689	5330.1588488	4592.64149644	7416.31554755	6801.52413882	27.1782591800574	4.76438114655	5.80894655829772e-07	1	3.93879393945593
Com_4574_pos	1-Acetoxypinoresinol	C22 H24 O8	416.14583	10.716	Full match	No results	No results	146198.575158	132322.370487	176769.642917	128215.777912	135698.786947	126169.842015	126368.816425	122758.933251	146864.696604	102847.709516	135730.034368	131329.661109	1.10376701866557	0.142435682544	0.198935672792607	0.666666666666667	0.115856933485494
Com_4576_pos	promacyl	C16 H23 N O3	277.16663	13.788	Full match	No results	No results	157944.399967	147741.704453	153678.998076	135327.548418	113032.652387	123559.80583	101211.150526	125408.942465	168940.068715	88547.020136	169952.957369	130492.241508	1.05956610362863	0.0834735965843	0.530418622465688	0.555555555555555	0.0946456504387414
Com_4580_pos	Naphthalene	C10 H8	128.06235	11.228	Full match	No results	No results	120189.061724	140195.881669	121908.087231	169128.40717	116899.561658	111615.725487	121793.355396	113071.742117	126381.947382	95186.8632814	127233.615084	90903.5543194	1.15619650895385	0.209386621368	0.130016667848051	0.666666666666667	0.169838881760592
Com_4584_pos	4-Bromo-1(2H)-isoquinolinone	C9 H6 Br N O	222.96321	0.85	Full match	No results	No results	132448.917855	134509.300009	135875.783791	124090.648953	138442.615554	108576.761972	121855.920193	142566.99226	145143.566678	114257.522684	153098.524331	171209.139156	0.912528160186563	-0.132059014435	0.261757488753849	0.722222222222222	0.101431086032217
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	125990.800456	122013.366451	142032.18722	127094.092316	119847.422256	153424.992714	140557.030295	144852.059238	135166.586867	136232.195812	133152.695976	151801.227276	0.93898638031833	-0.0908238626629	0.178620270587843	0.722222222222222	0.0780036179407693
Com_4590_pos	Octylamine	C8 H19 N	129.15155	6.524	Full match	No results	No results	172996.852832	142988.78872	175950.283676	161168.783046	147254.457477	137762.222972	166019.353164	156400.443132	149427.199228	163806.101887	158285.843097	154697.224939	0.988915901473095	-0.0160802571047	0.749400610498715	0.555555555555556	0.0176377640977585
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	71745.3609198	135326.757521	136767.349624	129264.605398	84406.2341489	167591.786666	139714.494476	116579.027931	153087.618521	116799.112206	129718.318214	111306.763021	0.945121288649631	-0.0814286107336	0.541970846535607	0.472222222222222	0.109111151441803
Com_459_pos	L-(+)-Alanine	C3 H7 N O2	89.04755	1.145	Full match	No results	No results	1727038.26616	1581241.34448	1679313.69644	1757223.06164	1556952.43407	1433393.21034	1881547.06568	1817670.64259	1921331.52071	1818404.20792	1749225.29514	5457324.24233	0.664720223686874	-0.589180847252	0.153029982398771	0.972222222222222	0.363889979021866
Com_45_pos	Proacacipetalin	C11 H17 N O6	259.10472	1.085	Full match	Invalid mass	No results	83084893.5623	86407177.0594	82941400.7246	81172471.5027	83353759.6565	78633654.38	85696885.5444	85211068.5508	91867628.278	90426048.0102	79598980.1112	84944285.5303	0.957215340393554	-0.0630845771038	0.115321075835625	0.777777777777778	0.050899361400393
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	96370.5342624	95378.614787	84111.7033432	82747.0115154	81459.8861447	91239.9241273	83386.1084229	96507.1876009	107113.120988	96592.7590811	81711.6303324	88369.7447182	0.95959244564886	-0.0595062947673	0.470409517126601	0.666666666666667	0.0462203707254255
Com_4604_pos	4-Methoxyaniline	C7 H9 N O	123.06825	1.003	Full match	No results	No results	173222.95741	88590.0766137	124978.821865	98972.4705569	108660.874746	101038.667595	117467.987209	107989.399429	89015.3067828	102051.857717	85386.6078607	109443.528626	1.13757836958594	0.185965938294	0.347124159157012	0.416666666666667	0.130095671343486
Com_4611_pos	thyronine	C15 H15 N O4	273.09917	10.405	Full match	No results	No results	104047.641982	111635.137045	104588.992778	99356.2361402	98856.4742379	140846.094159	103872.992109	109217.480914	109258.100808	108311.165102	93676.5117803	104839.090981	1.04792818893155	0.0675398571216	0.517444432567511	0.5	0.0478073479406429
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	165519.184107	170516.01127	144564.694146	139526.572267	166026.999502	126524.582441	146151.088744	136852.276202	141210.487511	135128.988244	119937.514035	153740.954995	1.09562388509332	0.131752622899	0.173538367214682	0.722222222222222	0.10450571294165
Com_461_pos	Dibenzothiophene	C12 H8 S	184.03444	0.927	Full match	Invalid mass	No results	4183399.47283	4083656.98938	3929084.25243	4216309.61526	3408218.47598	3801489.20868	4050143.43104	4759913.27687	3700529.81908	3550297.82598	4382665.72162	3924810.13209	0.969378235310415	-0.0448684037202	0.613220247382882	0.472222222222222	0.0349114218462566
Com_4622_pos	Acivicin	C5 H7 Cl N2 O3	178.01442	0.866	Full match	No results	No results	105864.13479	172860.47405	174511.380168	96517.5630158	138280.495434	155944.267478	126963.827608	77824.878219	139925.506718	122210.2347	111463.17496	146280.146818	1.16464171722948	0.219886201854	0.31497210009746	0.666666666666667	0.173656771557419
Com_4623_pos	2-Amino-1,3,4-octadecanetriol	C18 H39 N O3	317.29163	12.592	Full match	Full match	No results	139213.507256	157529.835504	160134.801792	138314.094104	146630.178713	166612.191406	54851.4026482	71994.3933771	70952.7798785	89634.3720593	54802.8664057	97861.5441049	2.06416737406818	1.04555995717	0.000351840022051771	1	0.88215704722091
Com_4629_pos	Sorafenib	C21 H16 Cl F3 N4 O3	464.08852	0.949	Full match	No results	No results	117830.151611	168139.392367	127791.561353	169174.24815	136330.800611	153019.415901	129063.746575	135144.337501	133463.812175	111293.040073	124991.0679	130513.25796	1.14103419606562	0.190342028923	0.105598217300502	0.75	0.147649988956794
Com_462_pos	6-(alpha-D-glucosaminyl)-1D-myo-inositol	C12 H23 N O10	341.13062	7.215	Full match	No results	No results	4203902.43907	688139.471247	4050771.09226	3700275.50304	3516471.95728	3582191.96132	3618242.16665	3846732.02482	3575626.6611	3511995.73704	3565328.36868	3480041.82139	0.914056060257978	-0.12964544451	0.458938996136297	0.638888888888889	0.271799182668052
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	134837.092773	151431.927323	94327.9554938	117329.240286	134208.148242	163087.407266	140973.997656	146099.258179	172278.801155	163706.814617	140267.117654	153262.139044	0.867588993165735	-0.204916344789	0.119504427695681	0.805555555555556	0.182630320715841
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	152560.736206	163676.545774	164407.83494	169026.435957	149262.286483	154121.772936	154648.655957	168576.564392	167580.680843	143613.524508	158666.174447	166815.701226	0.992868340664599	-0.0103256730688	0.844033778931365	0.583333333333333	0.010165288069137
Com_464_pos	Oxolinic acid	C13 H11 N O5	261.06057	0.957	No results	Invalid mass	No results	5002298.7895	5352761.64727	3798071.9013	5237112.12118	4816671.65345	4863141.03832	3337933.26303	4968943.44743	4877536.33921	5129831.24577	4872867.87896	4946493.30999	1.0332858746864	0.0472394535588	0.668693431477623	0.555555555555556	0.0439080214911599
Com_4650_pos	Briarellin Q	C24 H38 O7	438.26039	11.059	Full match	No results	No results	126091.250087	116403.016153	149551.032291	126657.219321	133226.591981	114131.001943	162750.012619	124213.367805	130529.810119	106486.308595	113591.45136	121092.12454	1.00975009458267	0.0139982811774	0.840433529737813	0.611111111111111	0.019501546331616
Com_4654_pos	Ketorolac	C15 H13 N O3	255.08864	10.407	Full match	No results	No results	156596.803125	170105.200973	145347.787029	143346.897287	141334.80584	138761.826461	141716.949191	150001.986128	147461.264891	155350.578033	134621.360781	150689.902926	1.01778873709003	0.025438131568	0.680164531895802	0.5	0.0193356814233279
Com_4662_pos	Rosoxacin	C17 H14 N2 O3	294.09937	9.526	Full match	No results	No results	124028.890864	90857.6896666	117583.028159	129091.153199	104615.141688	108013.990022	140877.549544	141874.00009	131167.635521	153557.530693	147714.256049	167430.160288	0.763849707438557	-0.388639288646	0.00202427079212459	1	0.32288215525935
Com_4668_pos	2-Bromo-4-chlorophenol	C6 H4 Br Cl O	205.91399	0.861	Full match	No results	No results	169971.071773	140853.244462	136516.657266	92650.3298716	84591.9837796	106455.604038	114747.028846	106691.517448	109811.690496	112873.299702	112173.404717	136021.243099	1.05592906232978	0.0785129172128	0.821701925815496	0.5	0.0327896186394766
Com_4675_pos	N-Nitrosoguvacoline	C7 H10 N2 O3	170.06884	1.122	Full match	Invalid mass	No results	138583.775718	166913.046642	115018.973735	115233.066516	136507.043968	143429.54565	104591.012617	145008.106718	123301.092816	103948.575301	95472.1794255	129248.247831	1.16265855902459	0.21742747899	0.109113487968569	0.75	0.180737923874556
Com_4679_pos	(-)-Oxycodone	C18 H21 N O4	315.14582	9.208	Full match	Invalid mass	No results	154380.409109	124348.675754	119978.463247	124312.787499	119609.386836	115319.711144	113951.207678	122929.745909	121482.407355	113052.028444	110125.876169	117058.728	1.08495482476601	0.117634973137	0.138740715336978	0.805555555555556	0.0916449868635977
Com_4682_pos	5-[Acetyl(ethyl)amino]pentyl acrylate	C12 H21 N O3	227.15163	8.843	Full match	No results	No results	138268.944902	130486.593187	122400.400085	134497.598966	116221.495089	120021.620373	164047.817971	166647.302333	151953.607564	135599.407794	158893.154865	166124.20983	0.807722377542318	-0.308068585781	0.000591944304428607	0.972222222222222	0.251730876637866
Com_4690_pos	5-Hydroxy-DL-tryptophan	C11 H12 N2 O3	220.08422	5.629	Full match	No results	No results	107419.262823	121673.270982	127404.472534	112029.484054	122772.854532	112498.741034	121492.303718	128238.02339	139105.119128	140783.486226	103239.664233	139284.197841	0.911486956738268	-0.133706083257	0.152551065210951	0.75	0.104844938260858
Com_4691_pos	Guaifenesin	C10 H14 O4	198.08823	7.247	Full match	No results	No results	123131.512698	123031.08014	145320.716597	110169.794231	106403.239706	104297.442797	159942.492269	166756.478318	166004.097875	158594.852529	146779.47749	147912.638837	0.753024617667869	-0.409231065041	0.00132165919721114	1	0.341606204701669
Com_4692_pos	Flucloronide	C24 H29 Cl2 F O5	486.13614	6.686	Full match	Invalid mass	No results	138175.274437	148510.141247	132038.56748	107544.353994	118241.703842	162977.761675	129636.047235	122678.437387	115592.572518	110772.555631	163408.331439	127823.917856	1.04880550938411	0.0687471691813	0.589377044653076	0.611111111111111	0.054720899800329
Com_4693_pos	Aspoxicillin	C21 H27 N5 O7 S	493.16426	14.69	Full match	No results	No results	99930.2095798	56230.2669082	70886.4660268	76532.7544215	94066.9884459	75455.4678872	59554.1737066	85097.8116068	62426.9408461	57651.70512	48696.2556352	41926.1756541	1.3313580298124	0.412898594072	0.0475003296158468	0.805555555555556	0.346708552640908
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	116080.725845	97192.4714499	158681.240687	135765.99231	125952.849309	134364.403487	8443.02815023	8844.02666953	8442.55196627	9437.91526122	8394.08620525	8492.03476229	14.7547345124274	3.88310605693	3.72176952830898e-08	1	3.16873595552848
Com_46_pos	Methyl 4,5-dimethoxy-2-nitrobenzoate	C10 H11 N O6	241.05779	1.007	Full match	No results	No results	86248302.4072	87063966.4567	85326675.0431	85923405.4354	85965971.3941	84669204.8524	82817395.66	93332205.6539	83674408.3833	88359288.6424	80138167.6647	84044087.529	1.0055272491214	0.00795217825156	0.776489270247	0.666666666666667	0.00800850336102604
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	125428.854939	125364.076282	110275.156042	132423.8326	131964.756087	161073.204467	134359.594849	113892.789531	125730.617162	105552.717876	142320.702538	100180.68384	1.0893205821464	0.123428595203	0.27727304676526	0.611111111111111	0.102876555255373
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	89608.8813356	114818.250084	81554.9221697	95137.6590461	73173.9993594	83256.3280497	79339.8627132	82621.175703	67718.8880227	65421.8894613	78703.3054912	74614.4928448	1.19876567165805	0.261549675953	0.0446764596885522	0.861111111111111	0.206460982389744
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	98140.6278045	113351.772398	100582.486422	96739.0025274	102027.732824	79328.1962214	90194.6459436	86526.1823393	95220.188482	95565.4941669	95681.9284592	82877.5782041	1.08076642600181	0.112054763165	0.210084352219959	0.833333333333333	0.0871008036532912
Com_4716_pos	(-)-geosmin	C12 H22 O	182.16676	11.699	Full match	Invalid mass	No results	122247.43196	120680.106298	128007.778036	128106.186111	133413.386508	103691.858276	136064.998806	128339.612909	151200.307409	131635.44808	140224.072863	135183.389026	0.894850410048039	-0.160281564152	0.0288563917814476	0.944444444444444	0.133410828273254
Com_4718_pos	(15:0)-Anacardic acid	C22 H36 O3	348.26503	14.937	Full match	Invalid mass	No results	106651.653317	110454.835528	112865.857575	115647.014859	122964.734822	110929.124668	154401.08986	137026.143911	169222.417565	156673.402304	145461.27587	119941.642894	0.769789540595963	-0.377464026016	0.00222216430117502	0.972222222222222	0.303394886366794
Com_4722_pos	RR110	C36 H32 F N7 O5	661.24639	6.227	Full match	No results	No results	148109.35705	145037.330413	132234.588245	142560.552685	134919.03937	141088.794291	155903.533053	165425.061446	151385.539682	142533.968144	156608.224405	135768.553731	0.929844124177537	-0.104939206757	0.0677686589885175	0.805555555555556	0.0844788811950304
Com_4726_pos	Dihydrofolic acid	C19 H21 N7 O6	443.15687	7.49	Full match	No results	No results	137709.640903	133621.094943	149165.447069	135841.127442	134436.933563	112162.734693	134780.26226	129983.393384	132611.908328	113607.64367	141431.877948	130959.66762	1.02497173328964	0.0355841235793	0.642711424602049	0.666666666666667	0.0280445897061835
Com_4728_pos	Fagaronine	C21 H20 N O4	350.13779	13.459	Full match	No results	No results	93062.5656761	102394.813169	122587.244196	126980.605432	115213.431318	161365.448354	149510.509016	133579.523243	149068.199685	125475.588011	137336.021249	142607.617134	0.861537164069547	-0.215015063658	0.0947079001681183	0.805555555555556	0.192364811955097
Com_4739_pos	Buturon	C12 H13 Cl N2 O	236.07132	0.533	Full match	No results	No results	135456.379062	132148.119214	74503.5491598	128234.442112	164958.461227	115109.503923	103547.096741	76616.6164293	131732.656276	121789.274945	68025.949412	66357.9558572	1.32098341681274	0.401612355584	0.109855085729684	0.805555555555556	0.341737451857811
Com_4745_pos	Butamifos	C13 H21 N2 O4 P S	332.0973	0.934	Full match	No results	No results	129903.414121	126749.412227	145325.089746	129504.836719	103116.259283	121723.358606	122202.623783	139547.741408	153023.027292	111593.118803	119336.247057	133084.531896	0.97115397256919	-0.0422280475933	0.669960926351353	0.444444444444444	0.035849131206621
Com_4749_pos	N-(2-Oxotetrahydro-3-furanyl)hexanamide	C10 H17 N O3	199.12079	13.598	Full match	No results	No results	116159.712285	128783.58091	129683.71803	132775.969343	126279.72029	151604.410262	134139.281729	137083.25193	162136.799167	148839.805267	144540.440716	156064.647309	0.889537099944778	-0.168873317624	0.0296942350686836	0.888888888888889	0.139449023406795
Com_475_pos	ochromycinone	C19 H14 O4	306.08796	11.633	Full match	Invalid mass	No results	4523850.59731	4524740.64059	4521160.35488	4508208.87202	4516279.75755	4276661.93418	4635350.26592	4440561.12331	4573178.97352	4028766.69365	4245422.6142	4566986.32246	1.01436890681165	0.0205824287089	0.545371411757771	0.472222222222222	0.0182960482727477
Com_4760_pos	.alpha.-Naphthylthiourea	C11 H10 N2 S	202.05599	10.521	Full match	Invalid mass	No results	144672.190346	154582.76536	152778.759262	131797.495943	120781.401498	131484.602307	136810.471305	149314.595047	133472.811069	135065.855216	146863.326119	139423.329754	0.994228941611408	-0.00834999471333	0.846431407365927	0.444444444444444	0.01095942205696
Com_4772_pos	Olivetol	C11 H16 O2	180.11463	9.876	Full match	No results	No results	132902.107965	134740.809758	166883.234498	129581.91052	138533.238104	135956.175276	125675.202651	119029.344422	134072.163363	120532.219506	137884.55167	134001.596378	1.08739993298022	0.120882644331	0.103683928431994	0.777777777777778	0.0966388071265847
Com_4777_pos	pelitinib	C24 H23 Cl F N5 O2	467.15413	8.697	Full match	No results	No results	148648.505594	140557.888291	119787.519209	117139.141142	105500.380981	107576.150567	136408.242265	144835.323489	150204.493216	116520.139523	111288.038072	119207.236355	0.949575171473673	-0.0746458815378	0.500961495502708	0.611111111111111	0.0634487189899553
Com_477_pos	Glutarimide	C5 H7 N O2	113.04749	1.418	Full match	No results	No results	4706479.9509	4330588.99085	4627177.35262	3830375.27852	3871756.2087	4352772.02803	4327780.83622	4504600.85241	4582126.24324	4300016.91213	4302016.73574	4460056.41581	0.971391785830744	-0.0418748080227	0.425067038930871	0.5	0.0376740510494831
Com_4780_pos	cis,cis-Muconic acid	C6 H6 O4	142.02399	0.931	No results	Invalid mass	No results	113265.122246	134807.026428	123327.69143	154973.098504	116903.147738	117729.546156	116066.516533	126948.934244	119779.316198	134053.687102	119826.687475	128702.283736	1.02096683731462	0.0299360058643	0.771321693094446	0.527777777777778	0.0189134355015956
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	4826752.40827	4800684.63883	4482302.72858	3971442.68252	4593320.28392	4743192.39766	4355111.77188	4829148.80879	5255768.0918	4806184.90387	4229958.24333	4832392.56542	0.96853004507077	-0.0461312910746	0.490619373135864	0.694444444444444	0.0372981181137956
Com_4791_pos	Fomepizole	C4 H6 N2	82.05293	0.899	Full match	No results	No results	125688.985317	165826.871367	109017.929539	133975.197385	111438.082959	104317.408794	101019.671814	90340.4614458	132416.070848	76616.3178142	127340.552851	101026.540187	1.19324533177712	0.254890692279	0.130514662184886	0.777777777777778	0.214531773458995
Com_4792_pos	(2R)-DIMBOA glucoside	C15 H19 N O10	373.09938	5.032	Full match	No results	No results	128216.256035	124350.854817	125672.739724	138261.49342	149644.834778	122802.622783	137907.313482	161769.865023	145911.264044	153529.018918	145756.22618	151486.668308	0.880169226936011	-0.18414716274	0.00856441543870512	0.888888888888889	0.152372243918815
Com_4794_pos	Tolgabide	C18 H18 Cl2 N2 O2	364.07564	7.123	Full match	No results	No results	129080.991304	135857.824115	130945.194877	119100.704043	122955.526452	105500.158872	136894.583182	133902.322558	150258.356117	133798.559214	126432.798272	119923.579728	0.927896824734653	-0.107963697637	0.148135382063568	0.75	0.0894798593936383
Com_4806_pos	Carboquone	C15 H19 N3 O5	321.1312	5.287	Full match	No results	No results	123901.18412	109556.040521	119718.586982	112762.939212	108538.900732	104703.121804	128490.950073	123655.015413	122100.90657	105335.524026	109233.408351	116986.875681	0.962281374818951	-0.0554692895602	0.376033502390375	0.638888888888889	0.0448825527844156
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	120789.695417	127830.366362	128285.052218	120294.66489	160506.282774	134715.858745	105864.931022	128570.241465	105734.890337	102571.257881	121937.278684	115845.982752	1.16442806211784	0.219621513201	0.0253321070941969	0.833333333333333	0.178239408754862
Com_4821_pos	Estra-1,3,5(10)-trien-3-ol	C18 H24 O	256.18182	12.355	Full match	Invalid mass	No results	69100.5936338	80785.4581412	90061.5476035	62389.3778658	64213.3097203	87233.5870714	127508.33856	132158.41518	134882.29909	154143.712202	119260.428202	159078.506454	0.548689819516218	-0.865937286839	3.29327392315315e-05	1	0.715615432787342
Com_482_pos	oxiracetam	C6 H10 N2 O3	158.06881	1.012	Full match	Invalid mass	No results	4130222.28866	4296635.42594	4972726.10643	4361298.18645	4348692.45015	4299029.75755	4513884.81014	4048450.07026	4949802.08869	4433857.73451	4200275.00935	4289512.14252	0.998971937337107	-0.00148394382987	0.98564970751164	0.472222222222222	0.00173395329757031
Com_4838_pos	Isofraxidin	C11 H10 O5	222.05222	7.987	Full match	No results	No results	124058.783808	133012.439481	149281.533101	121791.995619	110979.388796	138441.831728	141460.439544	133494.531736	136041.96284	138936.950393	132738.031392	137411.916246	0.948154252100691	-0.0768063093528	0.241044849575799	0.694444444444444	0.0680475413298797
Com_4847_pos	Joro spider toxin-4	C28 H48 N10 O7	636.36932	14.236	Full match	Invalid mass	No results	92375.8462458	157467.031275	107814.490059	89079.060921	119842.464628	134171.428977	108424.886746	101127.132454	155592.607661	140048.359642	121625.423557	133180.252139	0.922041520544564	-0.117096376624	0.436257088755568	0.638888888888889	0.107519336999512
Com_4882_pos	4-Nitrophenyl 1-piperidinecarboxylate	C12 H14 N2 O4	250.09453	8.004	Full match	Invalid mass	No results	137145.949718	89699.8166135	118053.6068	107257.200451	126789.989541	126689.784382	129637.150577	127614.399755	129607.368133	123493.099535	111763.975029	141034.622635	0.924635757374764	-0.113042939549	0.25798325243648	0.722222222222222	0.100789306503033
Com_488_pos	Sovaprevir	C43 H53 N5 O8 S	799.36051	6.641	Full match	No results	No results	4257627.60456	3736448.61066	4508770.46088	4808938.28218	4071512.6894	4608663.79486	3378035.99236	4416923.0907	3337989.37551	4235737.39799	4960860.24151	4307591.95242	1.05499110283319	0.0772308321528	0.442368372976944	0.611111111111111	0.0712508715734764
Com_4896_pos	Ajmalicine	C21 H24 N2 O3	352.18016	6.393	Full match	No results	No results	110065.668738	112501.092974	114740.317838	132178.2814	113892.959922	125766.566248	97009.5082173	109064.247782	117589.86838	109825.76095	74071.6052423	109936.010124	1.14841835073071	0.199648288859	0.0902810667386303	0.888888888888889	0.173891568220474
Com_4914_pos	pipamazine	C21 H24 Cl N3 O S	401.13111	1.09	Full match	No results	No results	114177.883723	86659.4209695	100099.616403	110059.196439	109389.709752	100254.53003	98765.4678496	105920.096597	149325.460461	150193.750129	105292.715534	54348.9669523	0.934915521930145	-0.097092084538	0.906137820445408	0.527777777777778	0.0234574295581294
Com_4932_pos	Uric Acid	C5 H4 N4 O3	168.02809	1.175	Full match	No results	No results	151464.047622	134125.163695	136361.721854	130263.141829	97727.3913537	125022.358175	119151.013267	131731.992357	121369.116729	121584.584669	112872.480226	135118.804077	1.04466781193375	0.0630442607137	0.592786016009577	0.694444444444445	0.0436894213452263
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	156118.453433	142873.51093	141712.124818	138914.368982	121407.534126	130436.518159	11214.1355129	11728.2600622	12030.6735463	13795.8353536	12507.2841035	12477.38695	11.2735213783189	3.49486631861	2.99525648302409e-13	1	2.86177939432701
Com_4938_pos	bromomethylchlamydosporol A	C12 H15 Br O5	318.00962	0.944	Full match	No results	No results	128649.387037	111827.417292	155682.249038	142703.044275	147755.562367	127823.522686	103540.381911	148921.921546	87863.8338679	103816.820171	146998.474206	153400.160362	1.09388272109465	0.129458070155	0.358385811650922	0.611111111111111	0.127124915535663
Com_4941_pos	isoquercetin	C21 H20 O12	464.0941	8.523	Full match	No results	No results	115345.658881	116150.432423	101987.564502	111344.327813	123322.428601	136434.08707	128415.525249	98101.1549063	117983.603146	135178.315013	105490.317566	127850.99082	0.988169464371146	-0.0171696194308	0.886929176909753	0.555555555555556	0.0163538871270149
Com_4944_pos	Macrozamin	C13 H24 N2 O11	384.13833	6.503	Full match	No results	No results	110095.273037	82363.8739822	129711.61906	120147.373306	122595.577888	125353.51026	123567.868704	125367.354448	116435.772656	130535.535624	151906.958549	125523.582898	0.892582615965189	-0.163942386107	0.159645166963156	0.777777777777778	0.143062000664356
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	103382.973845	107010.051201	126991.308762	146813.559683	102901.319998	150303.907539	120053.262009	130065.060744	150615.429709	125607.634933	122956.319788	136957.895474	0.937866920802965	-0.0925448697143	0.379628716567966	0.638888888888889	0.087873297617249
Com_4951_pos	Triethyl citrate	C12 H20 O7	276.11972	9.215	Full match	No results	No results	155213.439009	140056.632549	144494.44052	133454.869008	140918.448047	132489.540967	133510.09616	135134.903567	144689.162327	126075.550344	133182.034345	137057.99201	1.04567114590064	0.064429208398	0.172746908068458	0.666666666666667	0.052113974238025
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	77069.3119469	94870.9091484	95253.1255119	101245.773488	101878.810797	106777.337143	18791.6206475	17089.6974963	18284.0989616	17112.3451121	16428.7952726	16621.4262063	5.53154817708907	2.46768332039	5.24226550221765e-09	1	2.01664689031214
Com_496_pos	Stizolobic acid	C9 H9 N O6	227.04224	1.112	Full match	No results	No results	2608089.34595	3461153.49796	2698696.17883	4000418.18829	3100156.29359	2206786.07302	4168020.29921	1723270.89341	2953412.77314	2706812.63421	3463062.45225	3239075.31504	0.990229091335273	-0.0141657609088	0.970296828618372	0.583333333333333	0.0141074307657048
Com_4973_pos	2-(1-Naphthyl)pyrrolidine	C14 H15 N	197.12006	8.027	Full match	No results	No results	137680.295107	136945.270203	119603.544655	121268.749201	108623.686682	120555.05568	136475.831113	113304.410205	126112.878997	123255.664248	135333.901644	116860.043887	0.99112771269489	-0.0128571256692	0.840412942727183	0.5	0.0123216207604643
Com_4979_pos	batzelline C	C11 H9 Cl N2 O2	236.03543	8.066	Full match	No results	No results	72578.3609756	79413.8703063	72521.5199666	60723.1929169	70115.0089277	72749.6009896	9208.37894355	9030.79201386	9209.58384197	8872.40447776	9102.34914523	9184.17488724	7.83958461770821	2.97077721482	1.51328162256834e-08	1	2.42995286815764
Com_497_pos	Flutamide	C11 H11 F3 N2 O3	276.07117	3.679	Full match	Full match	No results	3848470.50379	3602956.73009	3953226.82023	3745032.5327	2516081.92101	4736974.41791	3825939.21435	4177694.48589	4348844.3569	4581438.57304	3801620.8152	3738869.14794	0.915353875498847	-0.127598498236	0.30154089565967	0.638888888888889	0.121186174102131
Com_4980_pos	1,3-Dimethyl-5-(4-phenyl-2-butanyl)benzene	C18 H22	238.17136	11.584	Full match	No results	No results	142417.561813	139214.975325	146495.819547	138736.096064	136322.340002	128061.996076	152677.08469	114824.292957	117128.790239	121858.148517	111354.283801	113388.567518	1.13677975655303	0.184952768824	0.0383440299280802	0.833333333333333	0.157675250820359
Com_4989_pos	(+)-Nootkatone	C15 H22 O	218.16651	11.253	Full match	No results	No results	132429.413581	138718.198239	131907.683152	135020.400551	102342.317519	134991.797026	102181.876034	122436.390633	135390.404057	134212.565507	142910.419188	134980.924548	1.00427040069874	0.00614776851603	0.942001850956745	0.5	0.00616567863844416
Com_498_pos	3-Aminosalicylic acid	C7 H7 N O3	153.04231	1.428	Partial match	Full match	No results	3784608.19126	2861085.21118	1503397.28875	4217749.55202	3849948.95606	3540130.68686	3361769.30056	3377354.43059	4444694.75304	2873685.50896	3079173.69043	3609084.22514	0.952335227457982	-0.0704585950298	0.606672114658947	0.527777777777778	0.107235780924633
Com_4992_pos	Estriol	C18 H24 O3	288.17197	12.096	Full match	Invalid mass	No results	36319.3445746	31071.5175053	35780.3491758	35849.0251138	30640.5719757	27282.0516596	144206.932088	146957.683145	151167.97762	140197.809415	117043.886873	150422.028973	0.231698485990837	-2.10967947779	6.59809098018414e-10	1	1.73036181024831
Com_4998_pos	(�6Ó1)-(alpha)-Kainic Acid	C10 H15 N O4	213.09953	8.441	Full match	No results	No results	122487.862171	111145.988815	110719.021013	106615.205445	107206.287298	104988.344044	58640.377111	64532.8626275	67302.620548	63038.9560587	66689.5869541	67349.0966301	1.71115138660032	0.774967401578	1.04493257076888e-08	1	0.63467390633748
Com_499_pos	N-Benzyl-4-piperidone	C12 H15 N O	189.11494	5.692	Partial match	Full match	No results	4325401.02574	4516990.78738	4619603.58271	3386879.27273	4266598.6076	4490389.59047	4322044.86365	4566829.56908	4400984.88913	4492692.31833	4271118.87123	4468571.86435	0.965448641326904	-0.0507285802725	0.437318975020343	0.527777777777778	0.0473608202552927
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	78233250.7228	81530927.3185	78146392.6989	76392368.1039	78242775.6127	74395088.3913	80114836.5493	79597521.9582	86367649.8658	84785821.694	73708045.2821	79675379.3981	0.964257142928542	-0.0525101669403	0.210698881134745	0.75	0.0419684179685684
Com_5001_pos	Gilbert-Seyferth Reagent	C3 H7 N2 O3 P	150.01951	0.862	Full match	No results	No results	68339.6228889	154670.851717	140962.849461	109448.622384	49704.2455307	74978.5643016	73446.593836	70247.0450336	96763.5821003	70662.2290128	71982.8183174	93855.4822502	1.25399944878372	0.32653671398	0.446292910469266	0.611111111111111	0.184848275641771
Com_5003_pos	felbamate	C11 H14 N2 O4	238.09461	7.631	Full match	No results	No results	137407.793498	147226.011814	137653.790896	137344.161133	116902.225549	147519.161252	15548.5567551	12156.2572273	12310.2034489	16802.9876641	13973.3891843	15634.4996921	9.5347945652825	3.25320185486	2.08297744434561e-10	1	2.67033984734318
Com_5006_pos	Carbofuran	C12 H15 N O3	221.10455	8.736	Full match	No results	No results	146097.952502	137433.65512	138686.429238	122726.000081	44230.5694497	147208.193394	14316.0784866	18349.7810802	16630.0402848	22036.2433418	23124.5849123	17557.0296878	6.57403888852867	2.71677999066	7.62521601407935e-05	1	2.15673375806481
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	128843.539864	133818.324107	99148.9252862	121041.34346	120400.045706	97998.0260763	133914.906751	122013.618536	126205.57254	138491.32005	119934.637032	93917.5569732	0.954760489843182	-0.0667892292288	0.568438643761039	0.611111111111111	0.0547650809115145
Com_5018_pos	(E)-ajoene	C9 H14 O S3	234.01961	8.427	Full match	No results	No results	62677.037467	61078.6501913	50352.1510959	61368.9676902	71775.8542585	58920.2923209	116737.777928	113374.858782	153366.349837	135896.471229	108735.690435	145784.462412	0.47315548505182	-1.07961374504	2.43623399944952e-06	1	0.880601458522785
Com_501_pos	32 861 RP	C10 H10 N2 O4	222.06348	3.118	Full match	No results	No results	4080435.61074	4536198.00326	4226903.29995	3753735.17332	3933872.95251	4135666.95877	3273271.75029	3984785.70993	3870777.74875	4275145.01316	3662422.39449	3863040.5412	1.0757702151235	0.10536995066	0.13235751733469	0.75	0.0882148396344142
Com_502_pos	Bicyclomycin	C12 H18 N2 O7	302.11018	1.051	Full match	No results	No results	4087171.4343	4393266.94839	3822800.62217	4379227.33186	3599315.12066	4008898.54138	4698651.69004	4331816.91797	2131899.76081	3937151.23146	3610500.37633	3731672.67519	1.08239072585337	0.114221383172	0.407060479548977	0.611111111111111	0.124823900282078
Com_5036_pos	laurilsulfate	C12 H26 O4 S	266.15465	14.842	Full match	No results	No results	115217.382349	130143.636102	110000.10027	111667.712019	57525.5138988	93100.2895166	116405.537734	92133.3789629	84064.2874431	106036.990648	101148.705859	90435.3296884	1.04647454714696	0.0655372221035	0.880111444491725	0.666666666666667	0.0239074742907407
Com_503_pos	Isoferulic acid	C10 H10 O4	194.05757	8.72	Not the top hit	Full match	Not the top hit	518604.578786	516895.486128	536770.303353	492821.201912	515508.958577	503666.568573	4394859.29456	4306755.62145	4610078.18358	4509577.8887	2899777.86614	4632846.21163	0.121648649617461	-3.03920778942	6.27175094966862e-07	1	2.47543667105341
Com_5041_pos	Dimethyl 1,4-cyclohexanedicarboxylate	C10 H16 O4	200.10427	8.831	Full match	Invalid mass	No results	146184.695343	135226.959292	137572.397715	113415.4898	140676.280814	118266.79018	106950.798296	131057.018876	121691.789519	121204.482078	115285.686167	101261.666669	1.1346203705923	0.182209671015	0.0505418908622346	0.805555555555556	0.148584692867277
Com_5044_pos	Sorbitan, monododecanoate	C18 H34 O6	346.23418	10.96	Full match	No results	No results	132054.710996	152366.185517	127111.601603	103324.932797	145994.854529	116149.97013	101993.240292	61888.0152208	114882.423931	68742.5389775	96612.8197596	108341.792977	1.4064386319361	0.492046603962	0.0176572026533339	0.944444444444444	0.423587193140469
Com_5055_pos	SB 224289	C32 H32 N4 O3	520.2486	8.465	Full match	No results	No results	125441.190464	152095.739306	136078.608169	135479.661321	132363.053248	94446.7053399	9957.11044323	10223.5734281	10920.5215681	9943.73893418	10011.719254	10340.6748627	12.6374363600526	3.65963192187	8.07195300684906e-08	1	2.98635632437142
Com_5059_pos	Cedefingol	C20 H41 N O3	343.30744	14.305	Full match	No results	No results	107491.853407	111062.641958	113687.850337	126558.431134	104211.927083	107103.18106	100169.7583	106008.293387	105364.888221	97900.742865	110810.639388	100186.305276	1.08006448215231	0.11111744693	0.0535355279993989	0.861111111111111	0.0897823007750342
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	4072261.82699	4330906.83564	3914006.00293	3971576.08291	4116832.79761	3936478.07384	4352390.20952	4538287.39153	4356875.51282	4482782.93741	4059041.87417	4169877.74613	0.937702603182475	-0.0927976571624	0.0203220426413455	0.888888888888889	0.0758426626182627
Com_5061_pos	Bluensidine	C8 H16 N4 O6	264.10767	8.047	Full match	No results	No results	138695.588839	144535.704769	143293.436618	140049.911573	133226.199245	144855.240457	65655.9984913	60797.1657129	61390.2846227	63544.4475037	60835.5272349	53645.7333664	2.30862882398753	1.20703623858	2.1085512769912e-08	1	0.990546945202516
Com_5064_pos	Rifamexil	C42 H55 N3 O11 S	809.35558	7.38	Full match	No results	No results	138963.265728	137648.130741	111679.476714	123362.335564	122769.008916	122203.574967	139953.655816	130233.742517	123773.51425	105471.966406	112384.973878	115033.444588	1.04096366791839	0.0579197160642	0.458460190450641	0.555555555555556	0.049543073126121
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	93764.2395791	118501.257924	89558.6636678	117560.159698	57026.5098981	122161.04034	136366.199838	147907.615962	109586.718962	117274.01277	130004.095332	85820.029916	0.8233918839127	-0.280348866652	0.173104698415044	0.694444444444444	0.249710097166556
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	39553.7548559	32814.7716908	38105.8145931	33043.5684407	33070.5173484	37626.1886839	115962.453214	114068.185573	102574.825276	142287.557558	117548.249193	129540.100672	0.296703798841649	-1.75290469643	3.68955648281038e-09	1	1.43321850954463
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	84383.6245853	80092.1021302	75776.037858	67089.9555864	82214.3509952	82911.0015988	78242.2698515	98695.2645074	76785.6896707	63842.5300134	78458.2197144	74442.7650458	1.00425180737705	0.00612105784	0.889484730557124	0.638888888888889	0.0153318450859565
Com_5087_pos	Dihydrojasmone	C11 H18 O	166.13537	14.607	Full match	No results	No results	63282.6725454	103780.701561	85194.292065	67418.9040761	87636.951932	86877.1562379	58075.9067329	120147.333045	78000.3537417	69255.6283573	131657.328842	108760.244813	0.873287642409953	-0.195471169637	0.515321405498324	0.611111111111111	0.125165606664368
Com_5088_pos	5-Indolol	C8 H7 N O	133.05249	7.662	Full match	No results	No results	127668.997276	144944.727398	133802.174956	139234.005738	128830.807028	126034.262454	44164.6364603	46076.2800752	48032.9079803	48117.1936911	42592.5971299	51753.8860015	2.85147146723853	1.5117065967	1.32475880985422e-10	1	1.23922015154507
Com_508_pos	Melilotoside	C15 H18 O8	326.09883	6.425	Full match	Invalid mass	No results	3704836.63805	3817071.14963	3821599.73096	3745658.57609	3880029.73125	3741695.49283	4256119.74089	3804722.62786	4443157.7981	4425879.28951	4078107.50246	4267438.45977	0.898536461511196	-0.154351047163	0.00557881818015092	0.916666666666667	0.124994758959927
Com_5102_pos	Cyclo(isoleucylleucylprolyl-N-methylleucylvalyl)	C29 H51 N5 O5	549.38805	9.077	Full match	No results	No results	20736.6228739	23809.8432992	20083.8580095	27672.850567	17807.5049292	17866.0699879	21648.8723971	21207.6584259	14967.9059014	27803.7686954	26055.7959908	18413.3704063	0.983699731050797	-0.0237100868764	0.945639617896271	0.583333333333333	0.0136559918010942
Com_5116_pos	Codeine-6-glucuronide	C24 H29 N O9	475.18289	7.479	Full match	No results	No results	128868.873611	125079.663396	135440.434527	118131.682848	113558.883669	105872.961718	128111.146598	112669.52558	123043.737375	105748.967835	132583.278819	116385.613326	1.01170457270588	0.0167880709462	0.827276802127022	0.583333333333333	0.0137048375006015
Com_5131_pos	Fludiazepam	C16 H12 Cl F N2 O	302.06277	6.504	Full match	No results	No results	142795.349542	143726.151688	135435.472186	132257.520751	128443.557406	141822.173615	61684.3373686	59183.76094	57066.7543439	62697.234008	58225.7366692	71466.9252499	2.22637084977533	1.15469392447	3.04495343766247e-08	1	0.948191311027579
Com_5135_pos	3405	C26 H26 N2 O6 S	494.15052	0.942	Full match	No results	No results	85805.2229956	90156.7038772	107993.740917	94128.5145806	95533.1581041	107908.75958	99628.4024608	84073.915644	118308.695044	139732.766425	87542.0827032	86770.9036309	0.943948889511	-0.0832193484838	0.650119968249319	0.5	0.0520914574862094
Com_5138_pos	Benzyl (2-aminoethyl)carbamate	C10 H14 N2 O2	194.10518	6.124	Full match	No results	No results	134170.850371	138167.229009	108066.41275	112947.864411	132872.739383	112061.107931	42589.3967809	50196.492084	48882.5394662	45783.3796294	47320.7723572	38912.990633	2.69757079735851	1.43166082353	1.50594217114757e-08	1	1.17128142278081
Com_5142_pos	Iprofenin	C15 H20 N2 O5	308.13585	5.49	Full match	Invalid mass	No results	141999.830067	102268.778156	125173.768195	100726.191878	117061.932068	123064.458983	106361.201972	144692.303335	122997.17057	122179.177385	126935.883518	120839.821185	0.95469039410108	-0.0668951515967	0.477828365593393	0.611111111111111	0.0584428318567945
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	109370.262991	89054.8794248	120282.380261	59345.9834042	113640.928791	63051.9959023	109890.254355	95846.5497615	100654.961401	102166.937852	84712.5391691	143235.147398	0.87154887923365	-0.19834651734	0.297625395640484	0.583333333333333	0.191163785677681
Com_5159_pos	Methyl Jasmonate	C13 H20 O3	224.14063	11.827	Full match	Invalid mass	No results	77293.5929887	70295.1050014	91529.04254	94056.0595266	73617.5446865	83154.9253829	106640.564522	102401.137377	109590.630556	107651.930872	139122.733453	113352.669592	0.721825845582258	-0.470277293817	0.000560655469731193	1	0.385960124689154
Com_515_pos	Hydroquinone	C6 H6 O2	110.03659	4.686	Full match	No results	No results	2963614.5801	2900920.41683	2734354.27603	2629273.44176	2678236.71829	2830431.58265	1014646.3184	985252.017864	1005372.58339	1002504.28789	1075027.45936	1120471.38693	2.69806409815404	1.43192462293	7.86142753554842e-12	1	1.17315117811282
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	117877.220388	99287.4393204	147478.313967	142265.825604	123338.710099	138823.628262	63693.2855191	121362.208092	117104.24457	122316.352283	83063.3054961	105412.724543	1.25470018279574	0.327342665794	0.0823935383195027	0.833333333333333	0.289030403430855
Com_5163_pos	(4E)-3-Methylene-1,4-octadiene	C9 H14	122.10929	11.586	Full match	No results	No results	127433.694105	144460.418249	94011.2168262	121832.850285	113336.885734	118936.805679	131554.957353	105794.80183	112817.547982	100601.690043	88595.8632692	118663.741548	1.09419540223971	0.129870398706	0.292412294546086	0.722222222222222	0.10590293425465
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	138493.748514	118250.232048	111253.718245	143093.48213	131582.69421	120883.72587	14273.3504863	14154.1105313	14461.5367817	15088.8856909	13528.7349213	14191.9832754	8.90980233034209	3.15539342499	1.78192378849361e-09	1	2.58070604923009
Com_5172_pos	Biotin l-Sulfoxide	C10 H16 N2 O4 S	260.08222	6.349	Full match	No results	No results	90392.6117786	132476.45303	126178.99766	125451.393691	143892.307832	116104.144304	17282.5915412	16662.7420911	18093.2800523	14248.9339503	16988.1470728	15684.2130219	7.42215635752765	2.89183839363	8.13645060967323e-09	1	2.36038371744944
Com_5173_pos	Hex-1-enylbenzene	C12 H16	160.1249	8.012	Full match	No results	No results	70307.1170345	70496.1518127	74068.5155089	68504.5090047	58313.8423585	72996.3773672	46540.438265	80419.5574149	66185.8632149	71472.9626734	61539.5233107	72865.363532	1.03925281717715	0.0555466587845	0.578385307046179	0.555555555555556	0.0590072606795566
Com_5177_pos	1,2,4-Benzenetriacetate	C12 H12 O6	252.06261	7.982	Full match	No results	No results	103971.891025	96340.607568	98041.5530019	100410.440712	99515.3834989	81500.7988502	125232.311804	118520.29637	117396.718558	106914.357123	141336.179267	111369.162291	0.804391773527985	-0.314029767534	0.00233448234108359	1	0.255922972759612
Com_5185_pos	cis-11-Methyl-2-dodecenoic acid	C13 H24 O2	212.17707	14.275	Full match	No results	No results	107492.00351	117520.757472	104710.983665	111139.437879	101407.941657	107691.804195	24357.3028877	18191.0396606	18543.2039454	25794.6164009	21615.025904	23505.415715	4.92371522449877	2.29974732233	1.60709391537241e-07	1	1.89288139289496
Com_5190_pos	trans-geranic acid	C10 H16 O2	168.11465	15.885	Full match	No results	No results	91674.6028457	80426.2210595	94975.9371957	107530.676898	110959.636146	119520.514986	70003.2578753	106809.032726	134740.2799	87368.1975953	78437.5075096	127173.463815	1.00091947150737	0.0013259075102	0.866630136620906	0.555555555555556	0.0267440202078018
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	144156.289194	16862.3276835	49030.2991663	31381.4275842	55440.5876367	27033.2328806	44887.0980453	64038.4561869	22862.5174291	16325.1128023	47404.7539384	12515.6186677	1.55698036753166	0.638750753124	0.390350267308949	0.666666666666667	0.429460295558277
Com_5212_pos	4-(Trimethylsilyl)-3-butyn-2-one	C7 H12 O Si	140.06617	8.999	Full match	Invalid mass	No results	114694.483113	107905.305983	119849.010457	119899.111886	111959.439339	119619.478306	122495.372956	124766.764051	112499.594124	107300.790519	105845.225897	99477.3128193	1.03203784555529	0.0454958763753	0.424242311379295	0.611111111111111	0.0406989290327798
Com_5222_pos	Ethyl 2-(bromomethyl)acrylate	C6 H9 Br O2	191.97861	0.872	Full match	No results	No results	66763.4229477	85505.0641376	63137.7000141	44786.1460811	63867.8709234	51278.6360662	56998.3457434	78216.9758876	92082.599427	92778.9110156	75490.7682205	94267.7916818	0.766255044691762	-0.384103427973	0.0483976482466223	0.833333333333333	0.322096841845385
Com_5229_pos	farnesoic acid	C15 H24 O2	236.17697	10.161	Full match	No results	No results	127126.014545	145194.258306	129356.128328	110780.025979	123275.7496	110463.713808	103428.875857	117044.710622	121977.857473	107978.810973	109238.133238	76314.6278177	1.17329531106322	0.230566176355	0.0700216458496914	0.888888888888889	0.196390387881728
Com_5240_pos	Bis(trimethylsilyl)acetylene	C8 H18 Si2	170.09399	8.909	Full match	Invalid mass	No results	115689.571335	112717.830156	119706.98764	118790.242002	126397.988247	115826.078106	102286.014565	87970.5105635	117526.977491	120169.598751	102453.155356	99550.9907474	1.12567749689296	0.170793558966	0.0466698827548339	0.777777777777778	0.145823936504292
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	87321.0545117	74291.9401301	115537.975973	98994.3556849	78812.6964081	101058.49256	83657.6648457	100546.231161	92502.6354354	97960.8338585	84004.8711737	99488.2314762	0.99615889550442	-0.00555221256125	0.873690839804757	0.5	0.0163112167623412
Com_5245_pos	4-benzoxazol-2-ylphenylamine	C13 H10 N2 O	210.07872	11.854	Full match	No results	No results	94242.0018672	93189.325322	91040.8973161	94174.8609391	80811.9224549	103160.821238	84079.6774985	101693.51106	105980.610568	96961.9547746	98238.8344867	140123.121616	0.887640909982157	-0.171951934261	0.193741748694135	0.777777777777778	0.129183193626785
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	79069.2745823	87158.9668072	103643.516757	32108.2255098	103638.196846	75536.783647	96639.39797	90844.921195	73182.422828	69799.2010222	19269.9541846	87052.4428532	1.10157465304801	0.139567268922	0.646693984644364	0.638888888888889	0.171406795131533
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	70776.6923002	70611.8156161	88039.4750225	68046.1924382	58978.2984886	69035.0438101	59479.6839979	68954.5193873	57411.9381512	64254.5865257	62655.3060778	68784.2310548	1.11518378658822	0.157281491446	0.124457249742902	0.805555555555556	0.123328087306256
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	125016.049688	144103.54397	115924.946354	122443.960322	122437.219449	123034.26063	101815.489511	121568.328653	126061.157199	113062.347455	113899.423801	119923.920441	1.08132531860488	0.112800625691	0.098367659076733	0.805555555555556	0.0924023384033323
Com_5261_pos	Rhodojaponin IV	C24 H38 O8	454.25538	10.715	Full match	No results	No results	125722.337789	133394.191273	113587.53256	132648.410546	97262.5526576	131627.629678	94039.2570325	110724.752542	116196.8202	94577.5295548	103722.086313	113350.020106	1.16065524403723	0.214939504004	0.0456862857829462	0.861111111111111	0.172887103885342
Com_5269_pos	alonimid	C14 H13 N O3	243.08881	8.101	Full match	No results	No results	85276.574689	101444.826634	111708.714142	85196.2521708	124950.237116	104671.017655	129071.905391	94259.5061824	110740.020839	108016.640003	119213.498954	112272.715941	0.910437993195248	-0.135367331344	0.221518916583879	0.722222222222222	0.11676413788728
Com_526_pos	Hexadecasphinganine	C16 H35 N O2	273.26579	11.496	Full match	No results	No results	4219592.34912	4507213.23046	3495447.70826	3186989.18551	2945346.96566	2655204.96055	3043697.88202	2907333.85125	2674008.29997	2832407.45846	3168211.14194	2835848.06984	1.20320627287981	0.266883993595	0.103565111603338	0.777777777777778	0.199404202924922
Com_5270_pos	clindamycin-2-phosphate	C18 H34 Cl N2 O8 P S	504.14678	6.067	Full match	No results	No results	87091.9917349	143642.327769	105903.405914	90757.0932698	111134.411512	110701.03408	133740.539306	96510.1502224	129519.496211	89056.0241804	105899.149288	134359.641588	0.942162815225882	-0.0859517012681	0.57605064408844	0.555555555555556	0.0708198850227758
Com_5277_pos	VE-821	C18 H16 N4 O3 S	368.09517	0.933	Full match	No results	No results	82438.7350703	115180.98845	92075.8564458	139368.80732	96936.0109651	85152.4728329	74370.6098778	60391.7592666	58132.0949612	70058.6944874	94212.6500958	84615.3142462	1.38338385086232	0.468201520118	0.0167659362589971	0.888888888888889	0.380410218532934
Com_527_pos	2,3,4,5-tetrahydrodipicolinic acid	C7 H9 N O4	171.05274	1.004	Full match	Invalid mass	No results	3091125.89303	3420617.51004	3191656.74805	2750137.81612	3219713.36774	2344554.40747	3163624.87071	3018483.49566	3088238.25465	2677693.36853	3243041.48565	3315784.11718	0.973574139419299	-0.0386372479399	0.631684848861831	0.5	0.0379284907894974
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	82680.5147802	102134.895045	93193.4098754	124813.912075	110613.316641	104019.610221	125055.08511	139348.902777	107727.390123	95500.835819	96804.4374839	97233.4124997	0.933177564479443	-0.0997764725238	0.457389235314305	0.388888888888889	0.0801853688174446
Com_529_pos	fructosylglycine	C8 H15 N O7	237.08416	0.998	Full match	No results	No results	3752556.88093	4175066.02713	4224539.54605	3513490.53441	3570199.09295	3796628.94463	4061955.07894	4229471.10657	4085721.25127	3311178.38302	3318804.68559	3801732.55143	1.00980399455786	0.0140752894906	0.829311525200218	0.5	0.0170443034209581
Com_530_pos	pretyrosine	C10 H13 N O5	227.07885	1.406	Full match	No results	No results	1617802.18119	1775717.11914	1697629.23502	1767264.54674	1856892.63395	1627577.89703	1597639.48634	1536674.8529	2861556.02115	415696.737737	1482324.45717	1986259.53138	1.04683455974848	0.0660334588019	0.520389786368262	0.666666666666667	0.222799778355713
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	116955.488584	133348.007251	116205.051483	124869.602907	110591.181204	119380.625439	124697.658404	129905.539022	109540.610546	124051.187084	89823.9691207	128856.151842	1.02047722507312	0.0292439847805	0.690889587817956	0.5	0.0313782929090882
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	131454.299289	141640.493107	118666.852196	127369.597398	109664.896018	131889.006364	109915.450573	117763.247012	127514.58776	113166.190375	94004.0114671	114363.88895	1.12406438869689	0.168724678435	0.0590181267772125	0.805555555555556	0.139172705092263
Com_5340_pos	Ethyl (2E)-[(4-chlorobenzoyl)hydrazono]acetate	C11 H11 Cl N2 O3	254.04605	8.068	Full match	No results	No results	60402.0786097	61264.0750374	63486.7876806	60895.615649	66913.5967248	63509.8705064	8888.78541194	8688.74300202	8610.78893054	8564.47155078	8786.43557053	8865.42140141	7.18394367479906	2.84477603878	3.75821336233379e-12	1	2.32973992990864
Com_5343_pos	Indole	C8 H7 N	117.05764	5.996	Full match	No results	No results	77705.696856	80740.792334	74997.7202535	85459.1166246	77265.9615929	75323.5909681	117944.639558	107468.783531	106304.779232	104964.465829	100765.874339	136819.60937	0.699266126286944	-0.516086474758	0.000214333298001238	1	0.417593704285028
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	94569.1255775	119394.10331	78784.7140243	122683.344535	137827.180044	121358.659134	17420.065724	18004.4535497	16860.3877059	16589.9868498	16896.4460939	16701.2936629	6.58338819854095	2.71883027076	2.41315135100398e-06	1	2.20767747716081
Com_535_pos	pre-putrebactin	C16 H30 N4 O7	390.21157	10.311	Full match	No results	No results	4030617.53948	4345067.16179	4192192.91842	4041374.12808	3167508.11735	3762259.66745	3196208.95274	3031582.79109	2896171.21475	2773894.29168	3012442.04685	3526742.08554	1.27672434226465	0.35244706617	0.00212755855842802	0.944444444444444	0.286193874170599
Com_5372_pos	Rupatadine	C26 H26 Cl N3	415.18289	7.163	Full match	No results	No results	72782.6707524	94000.0274646	102941.4067	94399.361066	114678.498191	90592.7311408	95464.1718434	105001.450884	127659.045508	85131.518853	91397.1458826	110238.190684	0.926008366370444	-0.110902866773	0.389450817718656	0.638888888888889	0.0919775205004691
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	104591.725444	118849.959223	140013.766262	98273.2329069	90559.7271957	114489.138649	95562.8782694	109119.076324	99722.1546801	101287.570513	97040.6324127	79750.9153213	1.1447154496086	0.194989021504	0.123720832012968	0.75	0.153307326423031
Com_5404_pos	5-Methoxytryptophol	C11 H13 N O2	191.09415	9.298	Full match	No results	No results	27353.5192341	21483.5325725	24396.2030275	25324.6990499	22177.3767136	26140.5523323	18059.2745398	16953.0687686	17521.0229384	16307.3026583	16343.7268192	17589.0548182	1.42912281483789	0.515129902959	7.26388531189947e-05	1	0.418491852204512
Com_5408_pos	dihydroxyphenylalanine	C9 H11 N O4	197.06833	7.399	Full match	No results	No results	103953.193942	95666.9331441	90745.5131267	95825.9241561	97512.383453	94030.289024	103392.627386	102402.722152	95828.5451103	98368.7691501	102822.553771	104241.888935	0.951696686614297	-0.0714262466078	0.0562364562280913	0.833333333333333	0.059000075319969
Com_540_pos	Gramine	C11 H14 N2	174.11518	5.711	Full match	No results	No results	3767453.19931	3904406.249	3977102.30969	3699840.11728	3687063.06276	3910501.48274	3752401.4676	3898621.75126	3742301.04277	3734145.62981	3675263.71877	3866616.91464	1.01221984262965	0.0175226610072	0.474598523172643	0.666666666666667	0.0142212656630647
Com_5411_pos	Endosulfan	C9 H6 Cl6 O3 S	403.81856	0.917	Full match	No results	No results	58481.2893711	75254.7428637	54987.8973302	73073.8664395	70013.50022	73444.2364597	81899.5185004	81965.0257103	70194.7945958	87205.6976887	67916.5403074	82911.9400848	0.858422151941685	-0.220240788965	0.047757825183518	0.805555555555556	0.184024174597811
Com_5415_pos	3-(Benzyloxy)aspartic acid	C11 H13 N O5	239.07879	7.463	Full match	No results	No results	48600.644729	41277.136816	52418.1337313	46799.448737	43834.9169763	44396.007297	99470.6533897	81570.6258248	124055.26018	130439.633846	109658.070462	62269.3315575	0.456531551159922	-1.13121352574	0.000756275758304346	1	0.894098309774815
Com_5421_pos	14-Methyl-13-vinylpodocarpane	C20 H34	274.26503	15.653	Full match	No results	No results	89662.020881	73968.9866703	70882.362416	79718.5429454	54644.334297	48525.9930974	34657.2955113	83116.892905	41008.5191593	28398.8739668	48270.5840537	84636.4516244	1.30402088000388	0.382966970211	0.153939970707879	0.722222222222222	0.390973446282728
Com_5432_pos	dilauroyl peroxide	C24 H46 O4	398.33892	0.527	Full match	No results	No results	118830.574105	78984.7949769	63044.6462896	94419.0151868	134869.520446	57718.6923107	86578.7493977	81895.1144334	90212.9052058	85899.0375958	70129.507928	66739.0887584	1.13794211775416	0.186427175788	0.573737572208691	0.555555555555556	0.104100886406631
Com_543_pos	hydroxypyridone	C5 H5 N O2	111.03179	1.044	Full match	No results	No results	3409541.69638	1878207.18327	2367263.94977	2005992.65591	3008025.79695	1650579.0199	2079037.41551	2582401.76192	2218610.73526	2072973.3204	2069440.07934	1904958.85151	1.10769263358037	0.147557612861	0.57136250059584	0.5	0.0864601840809046
Com_5443_pos	Aethusin	C13 H14	170.10918	11.227	Full match	No results	No results	127007.142868	116302.727008	115322.629661	122627.288149	101100.277984	113329.683652	111734.307642	116333.770137	123001.401963	114173.293081	107147.455619	112737.231477	1.0154165319899	0.0220716538799	0.722156532324278	0.611111111111111	0.016172753485833
Com_544_pos	2',3,4,4',6'-Pentamethoxychalcone	C20 H22 O6	358.1451	0.959	No results	Invalid mass	No results	3660406.46136	4231753.44114	3523586.09733	4080961.74542	3560416.89825	3664237.20825	3003800.39002	3544956.71144	3421207.91911	3725522.10961	3345866.66187	3648364.20523	1.09819582145765	0.135135327072	0.0609310855511558	0.805555555555556	0.11070945204535
Com_5461_pos	Asarone	C12 H16 O3	208.10945	12.183	Full match	Not the top hit	No results	75926.9010787	83886.7313558	84685.1011859	94018.5869553	114955.184414	101673.307098	104736.740499	100770.400865	136629.528234	86919.0260922	101407.620858	101040.53015	0.879085400651578	-0.185924768982	0.164467828417976	0.722222222222222	0.15251990399548
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	89912.8128766	108905.482208	114413.796232	98743.8195447	92602.6156032	88567.5346938	113179.775464	131754.034939	136469.991738	112700.058241	90721.7392843	100454.437055	0.865552809616618	-0.208306250053	0.104539030208521	0.777777777777778	0.164687558130081
Com_5497_pos	4-Benzoylphenylalanine	C16 H15 N O3	269.10423	9.848	Full match	No results	No results	19971.8329755	21736.4820626	20778.8870232	22936.9926452	22330.1766329	22515.3749377	130523.586846	132471.210398	134530.497734	122436.024985	109204.775287	120956.39048	0.173664633116983	-2.52562411644	9.35516479592473e-12	1	2.06735675514289
Com_54_pos	Maltol	C6 H6 O3	126.0315	1.083	Partial match	Full match	Partial match	50685077.1072	59572671.3237	53109691.9412	83452976.0992	50251401.0762	44633210.0257	60781971.8786	52020983.1388	58436460.4793	60421227.5007	59490257.934	56571314.1751	0.982695418147336	-0.0251837656249	0.700014247002005	0.694444444444444	0.0442543732501832
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	87896.0180251	76714.2361238	102042.246618	89135.1108732	79916.2504501	78896.5859451	96486.2670048	82425.2833848	80396.4123269	87165.7396843	89353.5868764	98376.8620419	0.963302974648563	-0.0539384740998	0.488551202055939	0.666666666666667	0.046602616674658
Com_5511_pos	EUPATORIOCHROMENE	C13 H14 O3	218.09374	9.483	Full match	No results	No results	119265.160037	91357.1137053	91616.6394157	90599.0737082	87451.1654567	83738.1847695	104571.911168	97415.6758826	116365.716457	101992.773853	95337.2299269	102923.842498	0.911769832094528	-0.133258419626	0.135120221541207	0.833333333333333	0.114880678555464
Com_5519_pos	Tapentadol	C14 H23 N O	221.17735	9.783	Full match	No results	No results	102473.631408	130224.22791	113754.620179	89640.123836	97759.9412669	118581.855399	21153.4857184	17456.7937042	22342.0270928	19966.3391057	16089.7502466	21451.9840754	5.50761697972169	2.46142823255	8.25219884734851e-10	1	2.01514987292732
Com_5526_pos	Valeroidine	C13 H23 N O3	241.16696	9.617	Full match	No results	No results	91447.4930194	99364.1104698	102990.159245	106071.188633	96232.5952183	111789.017343	118082.386095	120785.314663	115189.192625	126640.358061	124095.103359	111291.848726	0.848914919408471	-0.236308124735	0.00121981002717869	0.972222222222222	0.194972988291108
Com_552_pos	Pipecolic acid	C6 H11 N O2	129.07878	1.099	Not the top hit	Full match	No results	3163888.93385	3654375.11509	3524233.36903	3342336.65391	3520244.05455	606561.527873	3945286.21168	3649909.16663	572466.013087	3691480.81124	3357738.82607	3107431.26735	0.972022271096945	-0.0409387254668	0.972939325141829	0.583333333333333	0.0248480313682897
Com_5530_pos	Nodakenin	C20 H24 O9	408.14057	11.495	Full match	No results	No results	118905.112759	121387.915455	124380.086874	121554.330034	120931.879878	128363.045106	14466.2611029	13711.6343552	14021.6918021	13889.6996537	13738.7881279	13496.5776402	8.82718795016219	3.14195391619	7.56739804294026e-18	1	2.57372057310346
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	71333.6956275	81527.6307091	60342.2726859	45446.2051796	61219.4157269	73757.538487	9300.78608078	8458.43067933	8707.62304906	10715.0424383	8231.48946289	10155.8291908	7.08354181871604	2.82447089797	7.84841142268312e-08	1	2.29925911401342
Com_5549_pos	barbital	C8 H12 N2 O3	184.08444	1.525	Full match	No results	No results	95739.3156643	119136.674763	93701.7282925	101462.407609	101805.612447	75615.9918836	88435.4321146	70109.9928689	74029.1809509	65181.9044033	59772.0671206	53165.0499913	1.43041355257331	0.516432310634	0.00341442232419204	0.972222222222222	0.427926434215692
Com_554_pos	Oxotremorine	C12 H18 N2 O	206.14141	5.684	Full match	No results	No results	3649916.04313	3770596.24598	3871812.25284	838318.744199	3556959.1276	3746529.42396	3644838.6194	3809858.41761	3641522.29494	3632592.3683	3571433.83663	3767527.50881	0.880656684182486	-0.183348387386	0.383789549252569	0.527777777777778	0.280465903227191
Com_5550_pos	Phantasmidine	C11 H11 Cl N2 O	222.05571	0.521	Full match	No results	No results	107245.907732	88878.760873	66029.0917715	87313.297106	102483.831748	66041.2303763	80704.3707948	93938.1939972	81527.9963423	79809.2873436	81226.9573934	91343.0670133	1.01856700242327	0.0265408854431	0.97724549293418	0.555555555555556	0.00580112758952881
Com_5563_pos	Glipizide	C21 H27 N5 O4 S	445.17851	1.082	Full match	No results	No results	110188.996478	88073.0934062	75906.4576899	115127.611092	130645.614173	87143.3434544	89503.1980804	107813.207274	82963.0091432	81352.7289124	80698.0222875	88443.744582	1.14377346839413	0.193801345485	0.237144030074169	0.666666666666667	0.143992735059186
Com_5564_pos	taurohyocholic acid	C26 H45 N O7 S	515.29317	8.457	Full match	No results	No results	87352.9173506	103965.740659	103521.073318	58500.0864202	60257.177591	84298.4469644	10140.0947028	9931.82214426	10442.7100498	10014.7793434	9476.3975555	10283.4187498	8.25844854653657	3.04587077868	4.3090531627685e-06	1	2.46491728302824
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	3010703.9928	3194138.6726	3234553.60628	3203632.02317	3282603.99566	3197148.60633	3659923.15499	3194797.28205	3840790.32032	3851025.73524	3557838.58841	3726060.89782	0.875968804076302	-0.191048602921	0.00414795826260039	0.888888888888889	0.154659996500461
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	118813.227634	120057.216202	99967.9917379	95922.4960521	109056.229221	112773.16451	87115.5605277	87725.9070976	98501.0647532	81889.6015946	85159.2249399	79352.860074	1.26329510049524	0.337191686071	0.000771846874361324	0.972222222222222	0.27493625466938
Com_557_pos	(+)-Lacosamide	C13 H18 N2 O3	250.13101	5.385	Full match	No results	No results	3685528.98589	3694947.91322	3725512.46658	3647475.34322	3571762.19594	3455993.73233	3652230.63355	3594206.69167	3763801.80695	3535357.80167	3241341.10239	3447258.6179	1.02576146354676	0.0366952773693	0.30849465301819	0.666666666666667	0.0310159822358514
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	126593.990935	114466.826099	107466.21113	87338.221128	118591.603992	125528.31863	95892.358717	106025.152516	88001.8463858	100789.585558	106829.057608	96010.8507307	1.14562629542253	0.196136512101	0.0764791039320548	0.833333333333333	0.154358745541005
Com_5586_pos	myrtine	C10 H17 N O	167.13067	5.922	Full match	No results	No results	128402.682551	115803.951305	114108.885634	118561.105617	94208.1017097	125383.737854	131764.338146	120911.597549	107342.755636	123973.148483	107184.121185	127290.982901	0.969381362056983	-0.0448637502894	0.580889766677925	0.583333333333333	0.0387893077042233
Com_5587_pos	Styrene	C8 H8	104.06255	0.527	Full match	No results	No results	100764.892047	107105.796239	80310.1308168	121784.311093	64212.8285296	98290.3196148	94956.391992	87259.2640637	82797.6865729	90315.8869208	73187.7004377	92550.1386077	1.098646053154	0.13572667327	0.471635210536795	0.694444444444444	0.0910417172520405
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	106024.408466	105673.079874	105590.175984	78359.0045621	85260.9852151	81108.3369901	109057.606751	94460.3304086	132099.127178	97247.51465	102851.82729	75402.121969	0.919651368947717	-0.120841041993	0.432486273102414	0.583333333333333	0.0927234581099485
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	74209.4312915	63828.6474688	79543.8642052	88361.9085323	100544.285132	84418.7396862	90566.193054	114123.06841	89167.044096	124520.534546	81856.8762582	95356.8296589	0.824235508091762	-0.278871478582	0.0612633142097562	0.833333333333333	0.227256217104161
Com_5599_pos	(+/-)-Gatifloxacin	C19 H22 F N3 O4	375.1613	15.2	Full match	No results	No results	95508.2074202	103295.904821	92718.394509	76994.0032057	67521.2741736	73691.7621246	63911.2228986	62919.9331603	73072.4951217	90950.0113788	71718.6444472	81849.6472448	1.14694951808289	0.19780189387	0.16809223575165	0.777777777777778	0.158800138256888
Com_5601_pos	Heptopyranosides	C13 H24 O7	292.15242	6.011	Full match	No results	No results	120213.899598	101418.747541	131327.46798	122234.117973	110536.929541	125851.772676	6430.92288668	6467.57349753	6327.56650427	6074.74205585	7449.64289343	6333.96134063	18.2063116794519	4.18636677883	2.47606646663186e-13	1	3.4275545703791
Com_5603_pos	Dihomo-gamma-linolenic acid	C20 H34 O2	306.2548	14.475	Full match	No results	No results	103915.484857	95187.7962678	98858.8393646	87815.7766451	89790.780805	92877.1428293	94241.0293226	89406.7099833	130289.368661	120230.756602	110153.316118	126878.909193	0.846909631478914	-0.239720058237	0.0588859024889513	0.777777777777778	0.186578988279379
Com_5612_pos	Sumarotene	C24 H30 O2 S	382.19528	13.505	Full match	No results	No results	120522.101167	86574.6980314	98455.3453029	82183.0864999	84640.0993309	125276.761831	109975.488263	94737.9128975	109204.694956	90040.2691441	100087.210099	103764.99744	0.983286765497168	-0.0243158697489	0.736641399769679	0.611111111111111	0.0340219309425371
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	23747.4146067	36438.2714355	49045.6097085	37069.0982167	24609.5221865	27263.9418761	116962.400465	115068.743925	108157.653234	113426.061362	99388.2282634	127265.068545	0.291317264143546	-1.77933689339	5.3366039588527e-05	1	1.49506941928663
Com_5623_pos	(E)-Diisopropyl azodicarboxylate	C8 H14 N2 O4	202.09501	0.989	Full match	No results	No results	80647.9790483	88981.7996633	110316.257787	88231.7860774	65786.5136257	118577.029271	59567.9099055	124407.686218	75286.0784579	91620.9050781	125988.850989	73779.2395424	1.00343356575076	0.00494510346223	0.883384650364139	0.5	0.0306106269728764
Com_5638_pos	diflufenican	C19 H11 F5 N2 O2	394.07365	6.425	Full match	No results	No results	124011.311837	99894.8124463	104653.336867	101500.486921	84091.6405463	92557.4715672	105613.86031	113341.486812	105745.946443	62164.7590685	95277.3273559	107796.627457	1.02842501360602	0.0404366052944	0.717418224106914	0.611111111111111	0.0497003101097498
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	101710.403618	110303.825554	104850.575581	117407.37622	101939.304811	97380.0674493	117589.112907	116776.612793	112486.834141	117776.328911	103061.535688	102719.330745	0.945081046827041	-0.0814900397952	0.167062601335124	0.777777777777778	0.0669502192942966
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	64022.081708	62214.468277	70183.9673842	63525.916964	68989.9749499	78969.0431988	77058.1043793	87036.3790812	98329.6452391	98599.9051141	105153.937072	96950.8609194	0.724355475059528	-0.465230225967	0.00032026473602481	0.972222222222222	0.379073684193865
Com_5650_pos	[Dichloro(2-chlorocyclohexyl)-lambda~4~-selanyl]benzene	C12 H15 Cl3 Se	343.93895	0.956	Full match	No results	No results	44619.1086568	104055.410344	110465.550565	99726.662274	105097.74944	99266.1165546	73865.1647073	73313.827331	86592.9804058	75762.6748815	78957.8335126	74143.4293269	1.2174381310638	0.283848457913	0.321446021987556	0.833333333333333	0.185978579441077
Com_5653_pos	Gracillin	C45 H72 O17	884.47431	11.1	Full match	No results	No results	108677.152428	92755.5834969	91545.6102653	69167.2878692	85380.7024377	121857.731475	128962.728841	104652.394645	94362.748617	80763.9963339	84317.5981384	94649.3953466	0.9688199461722	-0.0456995271843	0.744818310064357	0.555555555555555	0.042072252420636
Com_5657_pos	Karakoline	C22 H35 N O4	377.25511	12.573	Full match	No results	No results	112735.903152	129601.283885	102754.814959	108267.973442	102151.629527	118568.527035	16233.8319788	18733.8986001	18766.5280224	18074.7602992	16757.9856766	17290.0773341	6.36783217362314	2.67080231367	3.03178216446946e-11	1	2.18544677023926
Com_565_pos	Guanine	C5 H5 N5 O	151.04917	1.668	Partial match	Full match	No results	43318.7576947	43212.9109169	44576.6773739	44753.7676086	44059.5279152	43218.7738205	4000955.02101	3596830.28978	3780758.72735	3635522.94863	3586054.28508	3729930.14087	0.0117841383553602	-6.40700991578	4.56725186382025e-14	1	5.247713550446
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	77188.1324899	117046.202194	91324.1474274	87268.2873114	51047.7355773	69019.9707534	4390.11489466	4268.94463956	4603.3615583	4362.40294482	4414.61516028	4514.15901442	18.5622480169151	4.2142995363	1.57164729935407e-06	1	3.41476464592352
Com_5663_pos	(3E)-4,8-Dimethyl-1,3,7-nonatriene	C11 H18	150.14059	11.65	Full match	No results	No results	100876.863094	117291.679906	91167.654018	100212.814207	95531.7940145	99672.5083953	109338.023791	118005.357842	109994.809584	101225.626783	100107.581241	123827.757918	0.912836351714269	-0.131571849937	0.0894474216087445	0.833333333333333	0.107993180580343
Com_5664_pos	Palmitamide	C16 H33 N O	255.25532	11.565	Full match	No results	No results	97176.3822053	98302.7179353	99608.6130945	96185.8070528	85589.6014776	88897.6704283	98969.6546186	102167.741319	106130.063341	103432.456499	124387.971454	112385.143596	0.873798235998563	-0.194627901578	0.0110193683585246	0.972222222222222	0.157809943703606
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	102599.315919	121946.666427	107020.747464	113043.178768	106948.633392	97578.3937732	92298.8349821	107542.685637	69803.622726	93879.1258679	108561.775521	108331.012101	1.11839741458138	0.161432930727	0.158889561454241	0.666666666666667	0.142820314304467
Com_568_pos	afegostat	C6 H13 N O3	147.08936	1.106	Full match	No results	No results	2899929.62298	3535090.00037	3328531.68187	3114882.5071	3284926.32286	455748.666746	3646342.25931	3352691.6708	343484.066376	3423164.38246	3085971.01251	2793613.42051	0.998428501607364	-0.00226897625141	0.935082854870641	0.527777777777778	0.0538861233092668
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	115798.182011	73764.2618432	113517.893978	92959.6114187	99831.4854568	100597.708351	106030.880872	123441.476751	123178.173163	100728.896131	109372.36506	108762.362543	0.888245078743065	-0.170970304455	0.132950409501658	0.777777777777778	0.149528796338538
Com_5700_pos	(+)-Saxitoxin	C10 H17 N7 O4	299.13375	11.917	Full match	No results	No results	109296.298404	99396.0218163	115673.124524	90608.5896728	90056.7172558	91636.7153663	89172.7436426	93539.2036227	71897.2304654	72716.7877569	95208.823835	80341.0045184	1.18651061424495	0.2467250066	0.0278553136407429	0.833333333333333	0.204119657263611
Com_5709_pos	Phenyl(3-phenylpropyl)silane	C15 H18 Si	226.1175	10.36	Full match	No results	No results	98177.6475502	101308.890695	127900.963011	90689.6775644	98031.6091724	85764.6651071	73007.3041267	69896.1023852	77742.8958953	92965.138503	72296.1922217	79117.4668297	1.29428164877509	0.372151596524	0.00521713057413872	0.944444444444444	0.300555787449182
Com_5713_pos	anthramycin	C16 H17 N3 O4	315.12077	8.671	Full match	No results	No results	106969.338535	80022.3066078	113947.294903	112997.634606	114325.025089	89994.3439757	17284.7331796	22438.094661	18880.2828454	20274.8735608	20904.6992759	22654.5352972	5.04957520005358	2.33616202498	5.22008996117982e-09	1	1.90830021783063
Com_571_pos	1-Amino-1-carboxycyclopropane	C4 H7 N O2	101.04749	1.162	Full match	Invalid mass	No results	2598855.35705	2885078.31376	2563808.6898	2857930.6584	2918948.45574	2582238.46675	3218652.39986	3414983.47569	3224416.64522	3267825.62278	3153711.56196	2642553.42877	0.867071970921559	-0.205776346213	0.0112346709796731	0.916666666666667	0.166691894290176
Com_5726_pos	brevione F	C27 H32 O5	436.2271	8.295	Full match	No results	No results	95498.1741779	98368.2992977	97927.2989144	105875.240179	104757.95531	107476.434633	49474.9742894	58551.6739939	65051.1487869	52390.5950101	64174.0657225	63068.3770076	1.72918816865905	0.790094870264	1.58816150594356e-05	1	0.652400173357855
Com_5739_pos	Anecortave	C23 H30 O5	386.21052	14.269	Full match	Invalid mass	No results	109293.388787	92134.0457652	85194.3945346	94262.2192629	112146.730171	116053.159945	16713.7583652	17274.4518244	16176.7728392	15936.4320764	16211.3692175	16024.1293627	6.19384843024751	2.63083607923	9.74898683410033e-08	1	2.14788919320972
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	105400.265712	102817.188792	104301.9284	100404.139278	88778.0784502	104053.95993	71161.8810929	82913.8352677	72898.4895789	84854.1991559	64514.8360216	76710.6266298	1.33704974990025	0.419053147256	0.000277081014603172	1	0.346384069515187
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	58038.876835	104242.342672	118349.88853	109437.368717	79534.0582357	86942.562392	94943.5253254	73518.0014902	69713.836701	88528.0987781	66260.3384432	50053.1357186	1.25626144642068	0.329136741461	0.148857766349629	0.75	0.262676729819778
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	124974.122204	62650.7375675	54797.0384764	58317.6039942	67732.7510844	53599.4640413	47965.756493	77749.9229607	54213.6434943	58983.9071835	54950.409704	60321.0459795	1.19167127849299	0.252986324481	0.370005802627917	0.611111111111111	0.16399696892403
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	80199.6421128	99006.5423418	78035.5341718	88200.9626821	91789.3620639	75575.7245905	73287.9390073	74602.028333	67534.7629775	72352.7475173	76741.2391667	68304.3208811	1.18479776508948	0.244640824354	0.00965607085846383	0.972222222222222	0.196175200106494
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	3059062.5151	3306708.2985	3144501.00117	3005940.92984	3096102.61598	3361719.49774	1041886.49215	1411904.62582	1383200.16529	1249529.46264	1232284.38379	647349.286946	2.72374594697725	1.44559214457	0.000282604294491146	1	1.22039508111556
Com_5768_pos	Gibberellin A4	C19 H24 O5	332.16305	15.207	Full match	Invalid mass	No results	66905.0355488	66465.8030849	92412.6474588	72074.7843228	93205.9589117	95064.3573454	110052.431475	104474.833266	108880.445723	90280.3029503	121428.491999	122243.630342	0.739516378056365	-0.435345995867	0.00568805559135624	0.916666666666667	0.365505284958032
Com_5773_pos	Cyromazine	C6 H10 N6	166.0966	8.551	Full match	No results	No results	4591.6632293	3364.12594538	3599.21629912	3227.52862805	4360.55270344	3798.07492403	42431.0090144	6271.204928	7261.93525813	6836.06964495	6668.66098408	10000.8099594	0.288678133641174	-1.79246626228	0.0245373365484259	1	1.12110190472605
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	117488.821912	114951.571286	111873.379706	113407.562292	95943.7806968	120182.197246	98956.6883055	101257.240532	109615.747438	116067.543984	78193.0297852	103747.241003	1.10859781284192	0.14873606644	0.132233011124751	0.777777777777778	0.127550987168442
Com_5795_pos	Butylphthalide	C12 H14 O2	190.09895	10.045	Full match	Invalid mass	No results	87794.9973256	83739.7177636	83992.704047	59624.788221	63145.7701293	85720.8841374	55706.781926	57277.1718423	49621.2447525	49490.0443311	51814.1504363	52001.3208509	1.46882913701871	0.554666582747	0.0021539168171145	1	0.442191211087957
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	123134.805956	101766.776493	97852.4585292	80326.7895284	98820.9644668	104174.946229	78836.6207599	96245.8768223	101654.862287	94064.6874839	66493.6130448	66264.9104187	1.20358260024123	0.267335155414	0.0751029753795398	0.861111111111111	0.227362630003961
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	27529.9806073	20920.8915616	9285.38078488	5593.13630369	26959.3842783	24477.1792656	13874.7170991	10981.8611085	5316.55221822	7085.38425305	8087.65020953	4737.97719528	2.29146288678801	1.19626891959	0.0459006027513346	0.833333333333333	0.885848028360703
Com_5823_pos	Arabinosylhypoxanthine	C10 H12 N4 O5	268.08127	8.875	Full match	No results	No results	77548.4829678	80340.3925045	74318.5820683	87450.0663743	83612.277862	71839.167935	77787.7176527	70145.894774	75962.7337939	75489.4752163	50734.3771901	77975.7466016	1.10981889692554	0.15032427313	0.173903500870516	0.722222222222222	0.13306662519068
Com_5827_pos	ethyl dibunate	C20 H28 O3 S	348.17463	7.609	Full match	No results	No results	73896.8461409	83372.5759077	94210.7830327	82008.7539763	76557.3955651	75381.1193533	52492.8037854	67014.7053628	66871.7558329	65178.4338309	60787.1574231	74916.8380028	1.2534869345425	0.325946958622	0.00434000831849649	0.972222222222222	0.269811221235598
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	3310046.71606	3478982.90365	3070246.58798	2927740.15342	3158561.42449	2433594.58375	3251365.02334	3280843.44365	3343201.0843	2983037.42978	2566051.16418	2461437.32579	1.02757680184571	0.0392462260249	0.713361935679511	0.472222222222222	0.0333772380104551
Com_5835_pos	1-Chloro-3-[(E)-1,2-diphenylvinyl]benzene	C20 H15 Cl	290.08674	6.16	Full match	No results	No results	91311.2033456	91445.1563787	100533.683378	98513.7187772	116752.289918	118351.809132	27394.545468	29971.6779317	26765.3315108	26390.8328938	33473.7912883	40040.0125048	3.35210077743326	1.74506552282	1.1733294830503e-07	1	1.43650642405777
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	83764.3179173	91906.5313928	84255.9179389	86970.8630966	93600.0001756	95026.827911	106887.575904	108653.934281	102360.128717	96956.3346597	106426.541562	120220.566643	0.834793789875163	-0.26050822672	0.000763141970263898	1	0.212360318495183
Com_5852_pos	Menadione	C11 H8 O2	172.05207	9.133	Full match	No results	No results	103102.496744	111410.556629	100263.108173	90545.6939959	94792.9868085	96325.8581837	83560.7457072	76293.5334724	83859.2093235	83792.2050977	76411.7136268	83286.2297845	1.22421233181247	0.291853805977	0.000356142821308711	1	0.237570917999607
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	93585.1903052	100851.052022	110435.968123	102826.669897	111073.531777	97146.1653998	109096.858548	100075.363453	112346.471528	112609.513252	108126.611252	110848.199218	0.943064970234689	-0.0845709294943	0.107045906633262	0.75	0.070669970625249
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	121291.060353	115792.141723	122193.430188	103216.468779	116470.693766	109876.546975	7046.65588788	5262.15617901	5585.5853059	5161.57000184	5170.27913096	5701.62761535	20.303079978679	4.34362669584	2.93449281821841e-11	1	3.56339268608335
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	1406435.15451	1320766.78851	1299681.59426	1228168.74793	1716502.61728	971949.025601	3759772.83815	3487305.13553	3650496.06406	3566134.30713	3410383.51556	3378897.16184	0.373759376611326	-1.41981832181	2.5983206456889e-05	1	1.17895328861852
Com_5885_pos	Phenelzine	C8 H12 N2	136.09986	8.001	Full match	No results	No results	95481.7021657	91865.6019922	91912.6154469	99069.3892177	100019.705464	87942.3507108	98908.5512702	89593.9869349	113709.549333	102094.737688	110787.019345	118917.566955	0.893187969021261	-0.162964276273	0.0521594174950859	0.805555555555556	0.12950014852096
Com_588_pos	Ethyl palmitoleate	C18 H34 O2	282.25476	14.271	Partial match	Full match	No results	3262057.47277	3452661.59197	3242162.82328	3172303.31817	3102110.1156	3369195.29031	280955.705225	315597.461632	270372.753525	252065.611958	243694.209147	275645.54777	11.9636918006913	3.58059074535	1.40605093899637e-10	1	2.93647853185851
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	106869.656599	79497.0613472	100377.910713	87843.5888595	79188.5240613	76452.9651446	104232.09255	104777.050942	86436.4030234	50427.4719832	81031.9353299	90401.9616473	1.02498089791998	0.035597023162	0.733158875655383	0.555555555555556	0.0563861607742311
Com_58_pos	Choline	C5 H13 N O	103.09953	0.978	No results	Full match	No results	69049781.2792	69496322.2495	66261923.632	66429354.0666	65819149.0449	64718119.8016	75651759.55	73624896.8246	74222604.5638	75402668.6562	71966278.6525	76925116.7669	0.897232333825518	-0.156446482701	3.22185451809597e-05	1	0.12828715730413
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	103854.75208	82736.7264741	100376.112231	89044.001796	53669.6601638	77942.2577353	100782.077781	94814.138945	102511.536115	98492.5920356	117403.222637	104655.3297	0.820522444220076	-0.285385297745	0.0773812343838546	0.833333333333333	0.257167568889047
Com_591_pos	Eglumetad	C8 H11 N O4	185.0684	1.04	Full match	Invalid mass	No results	2813961.26523	2415110.2601	950759.946836	2743526.73675	1394211.70187	3005514.58403	2653017.6201	2829612.46428	2355579.63929	2843898.57803	2653512.70745	2473475.39852	0.842748007302437	-0.24682678396	0.252998684132079	0.583333333333333	0.294074845187081
Com_5951_pos	Avatrombopag	C29 H34 Cl2 N6 O3 S2	648.1479	0.982	Full match	No results	No results	74370.9962999	87360.5093279	69622.5064444	106459.766064	72558.228422	96503.9573133	88551.3513549	83297.1964727	92503.0100086	97720.3035054	59676.800921	110398.659693	0.95251059802156	-0.0701929501784	0.698727317772704	0.611111111111111	0.0522813804091102
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	41607.0221002	100161.271933	70142.8210761	59187.1161523	62822.7245183	55548.8090429	37155.9803958	93556.4748447	69125.0697526	36840.1273986	101519.438524	81258.5484286	0.928512405821091	-0.107006908801	0.88824655348319	0.555555555555556	0.0485034465404857
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	70377.1792703	115064.806043	85797.4683701	86091.4569015	78224.5001622	83557.2118928	64844.0608673	103236.304313	107437.060319	97487.0654792	115810.52066	81499.7059792	0.910221333246177	-0.135710695125	0.445571209198632	0.638888888888889	0.103776322807845
Com_5965_pos	4-O-alpha-D-Galactopyranuronosyl-D-galactopyranuronic acid	C12 H18 O13	370.07475	1.13	Full match	No results	No results	62658.4627004	65981.2022467	54101.3572281	100475.161745	78663.2898689	92015.9674604	67387.5852009	53602.0230125	49062.099109	87548.0445646	83573.6904787	64468.1764135	1.11895678410791	0.162154318211	0.43220258300869	0.638888888888889	0.132312212705748
Com_596_pos	Hex-2-ulofuranosyl hexopyranosyl-(1->6)hexopyranoside	C18 H32 O16	504.16799	1.113	Full match	No results	No results	3079498.08881	3076050.61572	3463004.72369	2909384.55232	2801699.40461	2929860.70051	3044858.99869	2895514.71181	3246313.39074	3012264.38626	2988583.47025	2861066.8311	1.01168491051425	0.0167600323046	0.780428655735274	0.555555555555556	0.0121219736483334
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	101081.064269	119750.802934	98516.7752912	102774.079624	101499.606423	111518.632519	101222.807175	113487.300771	99354.9958203	97960.3464051	92130.7663081	84952.3692608	1.07813903316662	0.108543235165	0.157046503752557	0.777777777777778	0.0908523613230712
Com_5993_pos	Flusulfamide	C13 H7 Cl2 F3 N2 O4 S	413.94603	0.88	Full match	No results	No results	80567.8598613	41486.5627566	58550.8230418	68170.167231	49145.7067187	84802.9191984	80484.9574292	116734.378527	98663.0293077	91939.2283323	88262.4578096	91024.9802255	0.674868530495603	-0.56732161328	0.0127615817184759	0.944444444444444	0.494600470613501
Com_599_pos	Dichlorocarbene	C Cl2	81.93753	0.281	Full match	No results	No results	2905767.69256	2766168.26271	2827591.34086	2978656.17535	3014247.99444	2874612.77054	3136721.89173	2879862.25325	3214663.21898	2954029.80672	3104921.02612	2969567.45893	0.951109919146752	-0.0723160128509	0.0454089990362252	0.805555555555556	0.0588729459836326
Com_6006_pos	bromobutide	C15 H22 Br N O	311.08723	0.918	Full match	No results	No results	86880.8610934	94419.4589089	102365.101894	101950.513109	101141.97334	95104.4272029	101130.928888	104630.289181	105120.67033	105700.471606	102778.420062	108116.773368	0.927303825233128	-0.108885988678	0.030606642425502	0.916666666666667	0.0909312728527728
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	93787.9186028	114182.918598	103587.447808	105087.195303	92711.9281382	65929.2698945	55678.92933	65187.1694595	76488.7128163	82132.6623026	66397.7306647	73434.3085917	1.37195303410171	0.456231094755	0.0107399878605238	0.888888888888889	0.365970304805336
Com_600_pos	Gallic acid	C7 H6 O5	170.02119	1.973	Full match	No results	No results	2315016.96223	2744833.9582	2739823.68032	2705083.55351	2500188.84089	3486649.37155	2301072.97664	2694370.35081	3420898.02918	2984369.47831	2303400.06425	2529770.13474	1.01587515223448	0.0227231104569	0.837465267250366	0.611111111111111	0.0212314346485608
Com_6013_pos	3-bromocyclohex-2-enone	C6 H7 Br O	173.96773	0.865	Full match	No results	No results	35837.0364088	35040.9289678	49397.567359	52134.1303867	48036.9102473	39664.0971927	28710.1057102	46600.4511821	34956.9312641	47159.6344804	44098.2150449	42992.6895517	1.06376889060215	0.0891847517806	0.559531020555469	0.666666666666667	0.0764183246236991
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	3449409.8303	3325845.64171	2915223.56667	3063994.58604	3151436.94263	3036568.69919	3006503.45124	3083311.26745	2981827.68583	2929717.24201	2935395.7454	2722637.16858	1.07265746551777	0.101189450099	0.0508768181031957	0.805555555555556	0.0818489230874144
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	90538.0819978	94882.8373229	78944.9015388	89572.0975161	62305.5846861	62968.8481654	69535.3237969	101181.008575	97063.0237752	79303.8113881	91064.9367496	91026.9657612	0.905583763017111	-0.143080003794	0.296673131637483	0.75	0.124890894908035
Com_6029_pos	Methohexital	C14 H18 N2 O3	262.13076	6.2	Full match	No results	No results	12658.7660557	15027.5692553	11655.8243652	14709.466302	4752.0558339	11787.092528	113477.078826	95203.588509	115272.8303	111439.100011	97955.1520739	96145.7509772	0.112139004234242	-3.15663993068	3.12409534596238e-05	1	2.65526734422562
Com_6031_pos	Domperidone	C22 H24 Cl N5 O2	425.16163	11.893	Full match	No results	No results	59841.7813354	55534.2034711	46820.6654203	49605.1266242	47091.5001643	61719.3317047	68595.6970398	58656.2597333	64627.6616462	95336.4543247	57591.7384548	55234.3240757	0.801447098816235	-0.319320799454	0.0590546806353401	0.805555555555556	0.248185252944218
Com_6039_pos	Kanokoside A	C21 H32 O12	476.18761	7.34	Full match	No results	No results	105011.886305	93061.9334041	93748.8924639	114866.778111	88439.2592361	82649.6045763	5600.10331138	5457.98579367	5750.37442455	5230.2205315	7204.23517513	5641.76067511	16.5625241671941	4.04985065456	1.51678363344633e-12	1	3.31698323493424
Com_604_pos	Kahweol	C20 H26 O3	314.18449	13.483	No results	Invalid mass	No results	271774.909954	256008.458779	244522.713325	271055.370901	278139.67906	276770.77618	2190616.34009	3007949.86253	2751346.6665	2918606.09033	2328042.37711	3498642.46547	0.0957323987865703	-3.38484893007	8.69067104942327e-08	1	2.75942769417844
Com_6056_pos	4-(hydroxylamino)-N,N-dimethylaniline	C8 H12 N2 O	152.09468	7.48	Full match	No results	No results	60205.6261788	74981.809585	77087.0145435	79302.9675906	65652.666204	77717.3206388	97911.0470427	83015.2196774	80468.2636491	93312.287774	82290.8844352	102995.383534	0.805468469739195	-0.312099979501	0.00582551146130246	1	0.256289272948991
Com_6064_pos	gamma-glutamyltyramine	C13 H18 N2 O4	266.12581	9.079	Full match	No results	No results	97058.9891732	111238.035895	92447.7635259	101631.539571	114680.547539	106688.201723	83135.5628987	85079.9409753	80668.7675006	83638.5831831	69830.7618034	85397.498764	1.27881835240319	0.354811353588	0.000323026810953596	1	0.290090294874159
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	100930.26007	100328.222058	112164.107518	113912.64757	89622.0638427	103391.731041	7174.81396211	12807.7515808	5087.10451727	6889.04755426	10551.7635295	9295.50827672	11.9744654824082	3.5818893531	3.18042891997205e-06	1	2.98396634614637
Com_606_pos	Levulinic acid	C5 H8 O3	116.04714	1.136	Full match	No results	No results	2651892.88914	2553473.92247	2376754.98658	2358701.21401	2317137.86533	2754857.85182	2492343.91841	2316443.00431	2508569.655	2272504.93637	2285342.74332	2598785.34443	1.03722740877481	0.0527322350804	0.358305935955364	0.722222222222222	0.0423274337087903
Com_6076_pos	Leu-Leu	C12 H24 N2 O3	244.17791	7.5	Full match	No results	No results	4902.61447583	4688.23439148	4717.27294428	4764.28952846	4462.19920232	4526.77935086	79167.9170897	113976.212323	100013.616076	93257.9822285	94164.6111726	100214.9226	0.0483154594292826	-4.37137130975	2.44496414634995e-09	1	3.57452642272896
Com_6089_pos	Carbazole	C12 H9 N	167.07315	5.989	Full match	No results	No results	102549.977103	99427.6669631	88885.1170219	97174.4739591	77540.0888667	108835.392102	104122.131972	103581.965402	114389.96908	96886.2335963	98870.3678643	110249.421942	0.9145241742394	-0.12890678867	0.132711623665954	0.75	0.110589089122323
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	2310148.88482	3063596.08232	2256733.87451	2934069.07104	2730252.88472	2104639.94291	2314205.4512	3100777.32857	3050264.30975	3139020.68658	3068273.47516	3247650.67782	0.859334587557098	-0.218708131365	0.0848795667741556	0.888888888888889	0.183819343963734
Com_6091_pos	DL-Atenolol	C14 H22 N2 O3	266.16363	13.386	Full match	No results	No results	58497.4963972	59332.7522571	55374.4909442	34711.3076697	43446.4381763	68687.0314505	57856.285171	61657.2882474	63206.3612914	69734.0465697	62353.7503625	82296.7241625	0.805958009830453	-0.311223418153	0.0769802601633447	0.833333333333333	0.275724271799925
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	98053.8892836	82601.4147765	112059.797554	98075.8302166	97138.0935	102574.330336	88786.0137285	89391.4040382	106488.105437	100111.027162	86783.4606152	94467.9109384	1.04324068265821	0.0610720357292	0.449775124127318	0.638888888888889	0.0484190921752222
Com_6099_pos	Peldesine	C12 H11 N5 O	241.09638	0.984	Full match	No results	No results	63256.4358884	101564.449062	56729.5533908	43358.5795582	84150.7441322	63538.3770494	65375.4398143	62646.7027694	62476.2519969	49780.0460505	41812.9377859	58736.1220789	1.21057760444998	0.275695566711	0.274274167329932	0.694444444444444	0.195713409521095
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	61792836.0202	64542012.6458	63582644.1666	65522492.4732	60528815.1053	62324500.1096	64334357.4094	74256200.3411	74925794.7099	60802579.4687	64578924.1386	38494245.1008	1.00238796559178	0.00344099925637	0.81658273789912	0.611111111111111	0.0309142065510704
Com_6122_pos	3¦Â-Androstanediol	C19 H32 O2	292.23912	14.26	Full match	No results	No results	95187.0391364	74109.7128546	105393.302504	77212.704303	70892.4737668	109856.566513	60676.7199081	50339.2682829	58940.2822212	65779.8252042	69973.7972478	66361.700761	1.43158415800578	0.517612484007	0.00468171247158474	1	0.412796789028743
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	96926.3890347	100126.403208	98306.0380555	94068.1262035	96063.4937771	96521.527366	108375.232286	98170.8094143	110831.050104	103808.538042	102184.685735	88597.0230087	0.951050719448168	-0.0724058129549	0.210713516023113	0.777777777777778	0.0564274023946089
Com_612_pos	Triadimefon	C14 H16 Cl N3 O2	293.0923	1.209	Full match	No results	No results	3004932.11963	3101785.42299	2929410.15011	3076780.76196	2611718.61935	2503753.68054	3182259.33357	2932543.89979	2756673.69955	3054134.96574	2538892.96548	2945804.52434	0.989550522633993	-0.0151547272884	0.824335315475823	0.472222222222222	0.0133740019354356
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	69481.3820664	44254.3288491	69520.4493811	61717.6590722	79096.6793664	68376.3421354	58878.4192171	69352.7063051	72565.3400327	65087.3896229	110594.14265	97377.9285555	0.828198654949714	-0.271951235211	0.199415654244473	0.638888888888889	0.210455607854537
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	56120.3467551	114743.868452	101454.911428	78780.042594	108944.996149	102832.720419	94525.7688285	67422.6430446	65273.1001283	57410.0616545	56905.0017117	74019.6208455	1.35451448185952	0.437775818269	0.0594315409398461	0.805555555555556	0.34406642226307
Com_6141_pos	flurprimidol [ANSI]	C15 H15 F3 N2 O2	312.10976	7.706	Full match	No results	No results	92123.5858948	44352.8427637	91183.7260029	83105.2079376	79090.7077331	69441.7436755	97088.7628405	55467.5031938	89629.3606867	91090.9220725	95194.2780405	111179.149833	0.851103185150358	-0.232594044433	0.285010113716115	0.75	0.198650149350568
Com_6142_pos	trans-Azobenzene	C12 H10 N2	182.08407	5.987	Full match	No results	No results	97579.4696256	97679.5428266	96238.2382905	89402.3222921	107119.33573	94935.5719838	113892.650285	101497.711836	104660.785186	98012.3069982	85684.1256015	104041.649646	0.95913920879714	-0.060187872693	0.407774230041755	0.722222222222222	0.0467006260660333
Com_614_pos	Isofraxidin ÒìàºÆ¤à¤	C11 H10 O5	222.05223	8.636	Partial match	Invalid mass	Full match	3156159.18979	3088509.68077	2873188.59555	2921739.69541	2805984.03267	2841682.87319	3007308.02764	3030648.38298	3219808.71069	3068994.72022	2920284.70551	3188760.40796	0.959397439414926	-0.0597995058257	0.121685623017936	0.75	0.0494647049031393
Com_615_pos	Guvacine	C6 H9 N O2	127.0631	1.091	Full match	No results	No results	3024821.28272	3187474.05747	2510075.8061	2660472.08459	3037888.8851	2885473.24055	3022301.26063	2991232.58696	3087049.44274	2812478.19529	2940992.98209	2730169.73246	0.984189302839001	-0.0229922589974	0.66971511634703	0.5	0.0217743057324586
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	72048.8193982	79583.2497944	79587.6810074	69897.1148381	85168.6716403	79149.8551834	71105.37332	84301.3841795	83233.37627	90161.5691934	68884.0082677	82119.0557862	0.97005162069493	-0.0438665734236	0.604840460244027	0.611111111111111	0.0332208629907392
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	87818.021237	70445.0110166	73128.329453	71219.389423	56027.1228708	72402.4448187	42728.5209652	46812.9504454	73596.3381706	56327.4315059	53378.2388164	58857.7354076	1.29948368870108	0.377938525016	0.0211157573072039	0.805555555555556	0.317710935993545
Com_6179_pos	(-)-clavaminol A	C12 H27 N O	201.20883	10.658	Full match	No results	No results	111995.896149	102527.31149	106600.612768	105944.379115	86288.7144707	86666.0470352	86953.8950725	94897.9123275	85338.8973156	91479.9271123	97968.7585361	86520.4840528	1.10468940967363	0.143640803907	0.101745484748163	0.75	0.113141066274352
Com_6188_pos	2-Bornanol, 2-methyl-	C11 H20 O	168.15101	12.449	Full match	No results	No results	88942.9909903	70383.7359463	98420.7789273	109993.588996	98785.8514611	94074.836255	12793.0962733	13993.25181	13664.3647533	14825.9501382	12788.6590958	14894.0132487	6.75754911027571	2.75650009154	2.19258586096593e-08	1	2.24948423801667
Com_6199_pos	UNII:OUT5YHB7BO	C18 H35 N O2	297.26566	12.978	Full match	No results	No results	84641.623471	52702.4710915	112747.196254	69829.921635	61413.2037403	44270.5593506	58941.1307668	35178.0135399	96660.3374826	30607.4387478	43466.1693598	79826.5644336	1.23478415449002	0.304258874634	0.308096095604687	0.694444444444444	0.296002573111342
Com_61_pos	Glu-Glu	C10 H16 N2 O7	276.09473	1.006	Full match	No results	No results	62790308.453	66320400.9209	64380590.175	62745839.4993	64341759.5935	63648074.4688	70927617.4836	67652529.7778	50992781.3132	68300786.196	65602371.0599	70624873.6271	0.97494554095811	-0.0366064606241	0.720002812434501	0.805555555555556	0.0231906688840089
Com_6200_pos	Glycidyl Stearate	C21 H40 O3	340.29646	15.701	Full match	No results	No results	45142.2975853	40624.054036	58067.2719256	50915.6324376	49977.3173955	42475.6758947	35154.7735478	40396.5605269	43697.7304254	41421.4566622	34061.9898868	43109.0835875	1.20753583793246	0.272066006817	0.0236808975834923	0.861111111111111	0.21964060641291
Com_6204_pos	mefexamide	C15 H24 N2 O3	280.17923	14.633	Full match	No results	No results	96702.0546272	97643.7304881	79758.0593209	85309.4394574	61965.5181046	96382.8313038	66713.2040538	93708.1267446	112440.51339	95427.0252834	86861.8893001	92933.1042001	0.944675930603801	-0.0821085946487	0.579917360268173	0.527777777777778	0.0678434108508419
Com_6210_pos	1-(Tetrahydro-2-furoyl)piperazine	C9 H16 N2 O2	184.12086	7.846	Full match	No results	No results	95943.4156498	100727.240858	92699.2254529	109218.579518	91246.3915182	96681.2858016	11723.2780069	9573.60770693	2687.94017556	8112.06350423	9561.78612458	9455.68486366	11.4745862888005	3.52037023372	7.1411534411782e-05	1	2.98934358372346
Com_6229_pos	Methyl 4-[3-(trifluoromethyl)cyclohexyl]benzoate	C15 H17 F3 O2	286.11702	10.159	Full match	No results	No results	98217.6622215	98234.8027769	83796.7156463	89018.2745043	68349.0829719	82491.6794008	88027.3790206	86513.82054	89153.4018711	92447.4711625	80418.5023319	97688.170602	0.973531939710177	-0.0386997831163	0.612616056715095	0.527777777777778	0.0385765045486339
Com_6234_pos	3-(6-hydroxyindol-3-yl)lactic acid	C11 H11 N O4	221.0683	6.313	Full match	No results	No results	90576.7578349	98534.6769907	94400.3394613	86979.4593903	102186.10355	90677.5363351	94697.7941966	81527.59109	68758.8466124	98573.6125334	75534.999408	85339.5962977	1.1168093658054	0.159382945464	0.0964047736031038	0.75	0.138049861125907
Com_623_pos	Phosphoric acid	H3 O4 P	97.97672	12.032	Full match	Invalid mass	No results	2144286.2828	2292886.16929	2321408.05877	2375282.62998	2408588.41652	2286238.83875	2717870.65989	2826370.91176	3050369.0235	2917632.50732	2723475.77809	3111843.21427	0.79715468493589	-0.327068393838	2.37757426372578e-05	1	0.26711866267302
Com_6245_pos	bendiocarb	C11 H13 N O4	223.08377	7.249	Full match	No results	No results	57426.7751155	57539.000895	59490.9940863	66473.0367111	56984.2548647	60655.551961	108277.271697	103161.498947	96102.0366523	95478.6944091	107191.89539	102277.911708	0.585429996050258	-0.772431426961	1.3828385004871e-08	1	0.633077978959988
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	101777.77005	108469.231031	110107.399483	79765.4774744	98115.1903195	83931.1719469	102739.25974	92995.1571266	101436.02073	87704.3242904	87794.1149632	101767.253135	1.01345686650977	0.0192846879201	0.897375844503809	0.555555555555556	0.00999575275059719
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	95252.6140769	83912.263581	81730.2840438	94699.5305388	80559.4964402	72992.2075831	76543.2597942	102902.638146	81937.6832953	70513.1921666	107041.839155	82222.3228954	0.976946585264937	-0.0336484101553	0.844935141611818	0.472222222222222	0.021103943305295
Com_624_pos	3-(2,6-Dioxocyclohexyl)propanenitrile	C9 H11 N O2	165.07871	7.605	Partial match	Full match	No results	3061137.66096	2956062.91659	2849733.6367	2754762.4846	2826403.69595	2865430.87509	2904084.16524	2890375.15524	3136972.87676	2782405.84347	2809311.43922	3056285.49865	0.984874160687531	-0.0219886945315	0.557718737316255	0.583333333333333	0.017590966714453
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	72088.026126	61481.8911116	70016.8905888	67876.6624655	62501.1277367	102626.231483	68279.9336382	53475.8020443	64382.056406	99391.5931908	80951.1792164	107819.26346	0.920495441445486	-0.11951751793	0.619839103756607	0.583333333333333	0.083583038248987
Com_6265_pos	1,1,1-Trifluoro-2-heptadecanone	C17 H31 F3 O	308.2339	15.029	Full match	No results	No results	56847.9508596	65253.5798678	82295.8298872	61700.1525776	81700.1076725	68229.2912173	61823.7618115	106695.389299	98878.3145535	82916.8380064	80365.1679015	107327.337465	0.773274436482952	-0.370947574803	0.0442602913475023	0.833333333333333	0.293940898682678
Com_6286_pos	Cyanazine	C9 H13 Cl N6	240.08914	11.023	Full match	No results	No results	91024.7418703	89855.5711433	90775.1982228	86744.7548688	80890.1371767	83925.7326464	87066.952797	107728.543858	109486.899182	93676.5299223	91940.0069255	92647.1092626	0.898154134185231	-0.154965044639	0.0422768244443546	0.916666666666667	0.123853492527217
Com_628_pos	Dimethyl 2,2'-bipyridine-4,4'-dicarboxylate	C14 H12 N2 O4	272.0788	9.951	Full match	No results	No results	2914164.12338	1971719.06331	2582377.62558	1642702.79176	2656149.7157	2445478.56513	2663407.34062	2500508.31331	2660383.11168	2597325.97622	2313943.9239	2366449.69292	0.941105456723236	-0.0875716999175	0.428400717680664	0.583333333333333	0.0915993296733279
Com_6310_pos	2-(2-Nitrophenyl)acetohydrazide	C8 H9 N3 O3	195.06538	8.44	Invalid mass	No results	No results	73221.798014	62157.1602419	67770.6518323	60905.2915452	60764.5007486	67259.9377452	20836.1209277	28002.4081778	30826.1190526	26084.3862789	29107.0944581	21525.4382895	2.50719664207209	1.3260751527	4.15946838673793e-06	1	1.09619166206835
Com_631_pos	Piracetam	C6 H10 N2 O2	142.07391	1.082	Full match	No results	No results	2474425.12096	2441653.24017	2816812.08311	2589755.11353	2449294.76392	2283768.7231	2895943.76494	2921632.50675	2293365.91348	2681906.40344	2759168.13119	2095437.01088	0.962182685050554	-0.0556172572387	0.609761339513608	0.638888888888889	0.0395390782039706
Com_6320_pos	Bisphenol A ethoxylate diacrylate	C25 H28 O6	424.18729	9.62	Full match	No results	No results	98198.5340722	97023.6789992	92441.8928273	99799.1097501	58211.33757	77654.0972569	72106.7069126	83195.2039166	74930.1754591	70101.9510667	68042.9648574	70651.3407262	1.19201563838189	0.253403163038	0.126291067938755	0.805555555555556	0.190057691364459
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	98186.7065052	90498.9766862	87842.8926391	88657.3516762	91419.7880142	97081.9820792	99034.5839182	87731.8942628	78586.2366884	60671.3791318	77690.5991528	103593.709311	1.09142228851275	0.126209411164	0.261996175498461	0.666666666666667	0.120606437724538
Com_632_pos	Ebselen	C13 H9 N O Se	274.98444	1.118	Full match	Invalid mass	No results	1907610.6504	1743782.77697	1877975.61405	1925709.06602	1879531.59409	2042562.49557	2997010.06457	2276972.18029	2456275.82612	2609434.26453	2592328.97694	2521249.09894	0.736230706783875	-0.441770171842	0.000103406878496415	1	0.359075332769065
Com_6342_pos	(E)-parinaric acid	C18 H28 O2	276.20785	15.075	Full match	No results	No results	64912.9728243	65709.286729	57057.3912496	55064.9711954	64740.9879303	66778.1704047	32222.3696435	40544.9350168	44041.4694516	43894.7837714	49833.8389684	46826.8488365	1.45421823972676	0.540243795905	0.000745543100845202	1	0.450212594357256
Com_6343_pos	Menadiol	C11 H10 O2	174.06776	10.389	Full match	No results	No results	70796.9057543	95460.6261043	74874.0505877	76887.9503503	68958.7226009	86971.176941	81725.9806777	94153.0313201	108831.075836	77813.4372048	61987.6438393	61901.0799005	0.974378078530712	-0.0374464188997	0.91554880749927	0.527777777777778	0.0170691016369433
Com_6349_pos	plakorsin B	C22 H38 O3	350.28064	15.076	Full match	No results	No results	56658.2447601	74028.449847	84578.0657525	73737.4897599	75482.1673224	77452.6005991	56055.7392085	78063.6621857	100590.083786	102519.288908	66483.3182061	83301.8285103	0.907442270460918	-0.140122230037	0.480698906144375	0.638888888888889	0.0967510187584146
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	76500.5079707	79149.0331953	83521.9024326	96153.8768619	81789.280545	87735.0257662	96194.9841	96827.1017858	106334.629017	95344.7283477	78577.1651687	92081.4023656	0.892970173236867	-0.16331610727	0.0595065549582129	0.805555555555556	0.132429577525741
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	3304966.91126	2218390.17292	2224625.0195	2229484.4007	2164207.34069	2031854.06782	55677.0323881	59386.4608865	55160.2112641	54613.2359939	54631.9055649	53935.7473248	42.5114956197901	5.40978111099	1.85088746318878e-08	1	4.41576348654948
Com_6376_pos	5,6,7-Trifluorotryptophan	C11 H9 F3 N2 O2	258.06082	6.751	Full match	No results	No results	88439.513719	83161.847927	85871.738247	105133.854028	98660.4736638	100110.435875	13693.3582428	7754.65773761	7794.66413883	10153.8613538	10605.9669252	6753.85662067	9.89101157681189	3.30611807631	5.2928361459577e-07	1	2.73809862571579
Com_6384_pos	N-tert-Butoxycarbonyl-DL-alanine	C8 H15 N O4	189.09973	7.64	Full match	No results	No results	71297.1300058	86845.6450688	75415.0330452	84674.4041986	105684.706912	85367.936963	21032.7871333	15764.729116	22532.1250612	18052.904698	17980.0464614	17200.2917167	4.52444746661909	2.17774161853	2.81001675532419e-09	1	1.783349334014
Com_6385_pos	lincomycin	C18 H34 N2 O6 S	406.21229	8.643	Full match	No results	No results	106639.977357	78374.8963886	107685.189949	84503.9457131	99294.9211496	97869.8655381	5964.76016035	5972.45267669	8554.39990528	5966.75998962	5723.52881717	6160.47294548	14.9800006824419	3.90496578441	1.94977768044107e-11	1	3.20275981022639
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	101883.623092	96444.3528922	91919.4038171	95408.2923852	105651.510968	100737.195831	10743.0354334	12403.3009119	14301.4235535	12794.6669439	10771.5602597	14024.4745573	7.88987894861739	2.98000316569	5.45736250954897e-09	1	2.44738348417945
Com_638_pos	2-Arachidonoyl glycerol	C23 H38 O4	356.29122	15.145	No match	Invalid mass	No results	707284.441811	687528.563761	583356.159576	616182.758768	599576.61791	673957.052318	2444888.01079	2627976.40092	3336563.27134	2947868.75984	2818124.87011	3130234.27059	0.223504135712241	-2.16162656766	8.33638852581424e-10	1	1.76754308102303
Com_6398_pos	BETP	C20 H17 F3 N2 O2 S	406.09748	5.51	Full match	No results	No results	61504.2756584	82113.3069056	97567.2776323	78925.5180618	54850.1514299	79157.4952293	82126.1359225	86387.2460813	96588.6209761	87615.1363456	88386.630294	83925.0150937	0.864939291214985	-0.209329219175	0.120346035511335	0.833333333333333	0.191260761277795
Com_6406_pos	2-(2-Phenyl-2-butanyl)furan	C14 H16 O	200.1197	11.474	Full match	No results	No results	78945.8890156	80170.1742352	95512.3113253	89591.2112829	74597.9782036	84715.9963505	49029.9731475	96246.0316978	98999.0997699	88720.5369977	86104.8299211	104216.476512	0.962196164854265	-0.055597045786	0.911167351465943	0.722222222222222	0.0173719475326423
Com_641_pos	dimethyl itaconate	C7 H10 O4	158.05765	1.115	Full match	Invalid mass	No results	3273137.20892	2500248.40389	2381614.57747	2372307.19774	2459267.61914	2212867.03995	2976512.23781	1996528.57211	2784722.29406	2764559.47761	2004607.89797	1652446.00421	1.07194008597681	0.100224271393	0.473140205122205	0.583333333333333	0.100445728521408
Com_6421_pos	Olaparib	C24 H23 F N4 O3	434.17505	8.569	Full match	No results	No results	98162.8083393	82700.4933957	103161.192695	89609.6880328	87525.2614807	80620.5148631	89706.7926728	90278.1769269	83352.431536	76819.0969875	78308.1784179	98363.1133221	1.04827946451952	0.0680233813112	0.413136988835101	0.583333333333333	0.0557867496540884
Com_6429_pos	TCMDC-123832	C20 H22 N8 O5	454.17273	7.5	Full match	No results	No results	86498.5108024	104880.589116	83324.8748153	93165.5236008	104529.792058	93526.8140834	93785.9493204	88098.362545	80404.0241373	67174.5002273	84513.8124228	81983.9980953	1.14107058329436	0.190388035289	0.0520971926908861	0.805555555555556	0.157797694279594
Com_6433_pos	Butylparaben	C11 H14 O3	194.09389	11.654	Full match	No results	No results	77851.9082228	87663.2328539	91546.3455796	97128.0012079	85715.7228658	97390.3268557	94493.5587835	90622.0714714	88780.7537897	100429.782898	78209.8452038	96444.1288306	0.978715799499586	-0.031038105515	0.676202850496779	0.583333333333333	0.0252673620651435
Com_6435_pos	Xanthurenic acid	C10 H7 N O4	205.03704	6.412	Full match	No results	No results	71727.9329831	103454.371754	69844.5099191	67309.2136796	74839.9790016	73870.8347368	38981.0226409	31087.5452771	39806.4458168	28678.4937848	30433.1865897	43195.5007868	2.17288185891357	1.11960973633	9.58098628798198e-06	1	0.918648096705657
Com_6439_pos	Phenol, 2-(3,7-dimethylocta-2,6-dienyl)-	C16 H22 O	230.1665	11.575	Full match	No results	No results	78101.2839787	88146.0852671	91319.2624644	92526.7046445	68074.3922662	82700.7737809	77744.1155429	76839.4281029	43579.6429687	85784.5099739	81481.8855753	68691.3484946	1.1537534060896	0.206334906975	0.194220290421184	0.777777777777778	0.189746268210385
Com_6449_pos	Brivaracetam	C11 H20 N2 O2	212.15194	9.676	Full match	No results	No results	93650.4676949	96485.0932603	94616.1360305	81941.8141039	85320.4101052	96164.1147294	9573.27889715	10391.2985448	11377.2866122	11416.2853727	13428.6658345	7236.80046206	8.64312180363228	3.11155249262	2.9466626059476e-07	1	2.5673083339735
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	463551.251098	265500.955422	452572.726786	385429.983027	393610.399688	377384.071295	318404.659045	324735.16379	411274.084427	449029.043436	431621.6063	448606.206287	0.980860873627477	-0.0278795773643	0.818172775703194	0.5	0.0303544525806029
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	80359.4573182	61756.0468611	54190.0457853	61765.6858816	70451.2934482	73070.7474386	46976.308628	45158.6501101	47951.9548359	38200.275218	46548.6880238	46562.0425298	1.4797212804775	0.565325456164	0.000414915013839831	1	0.456524594548692
Com_6459_pos	ilomastat	C20 H28 N4 O4	388.21093	14.272	Full match	No results	No results	88893.5553161	67357.5719844	84933.1197727	85977.3199434	89411.3654337	101190.518244	14888.7203095	15388.1895438	14410.3702501	14462.7169774	14441.1889198	14274.3944881	5.89267660686413	2.55892309251	2.14255918992352e-07	1	2.08814137120479
Com_6465_pos	Indoprofen	C17 H15 N O3	281.10408	8.696	Full match	No results	No results	68236.9720968	91100.3511477	73681.8904286	61299.1782896	78158.9878472	70932.7382246	75858.2626067	75877.7876959	78103.6634217	92740.2959777	85079.203332	81669.6515227	0.906159742765636	-0.142162696071	0.140258631421588	0.777777777777778	0.122595114093855
Com_6466_pos	Allyl (2,4-dimethoxybenzyl)hydroxycarbamate	C13 H17 N O5	267.10998	1.106	Full match	No results	No results	31867.5935583	42836.4955224	38856.856605	34468.7926744	51357.3723867	29523.3897304	36420.8131849	39789.7781341	43037.3975025	43589.3134494	35247.7154046	34276.4553484	0.98514825843635	-0.0215872377139	0.770611374643288	0.611111111111111	0.033456156825919
Com_6476_pos	N-Acetyllactosamine	C14 H25 N O11	383.14141	1.096	Full match	No results	No results	57403.3702814	35067.258756	65309.2652827	60055.3955424	62214.4529078	75858.8491008	105102.76373	69377.0380663	82086.5030868	70774.0166701	67191.227109	82503.4849865	0.746084808800855	-0.422588461348	0.0407006146557905	0.916666666666667	0.362640817087878
Com_6477_pos	3-Dimethylallyl-4-hydroxymandelic acid	C13 H16 O4	236.10402	0.539	Full match	No results	No results	75839.2516835	84055.0843824	79323.2944185	70782.2300141	81431.9902212	55334.4069587	105067.850903	85320.59844	71168.5480157	67332.2672306	79284.7215609	79447.1625618	0.916215916513232	-0.126240469299	0.356754602360111	0.611111111111111	0.102065023980461
Com_6485_pos	1,5-Pentanedisulfonyl difluoride	C5 H10 F2 O4 S2	235.99856	8.168	Full match	No results	No results	76766.118282	35354.491157	81270.1938586	74010.681459	91846.6875225	86560.1543608	12685.7698265	12936.5792154	12779.0781796	14057.3767616	12725.3737115	13448.0353766	5.66953808404488	2.50323119884	6.71094217025035e-05	1	2.00025966426145
Com_6495_pos	3-O-feruloyl-D-quinic acid	C17 H20 O9	368.10967	8.2	Full match	No results	No results	57481.5377306	55587.11909	68208.3754842	60316.7739356	63608.3741147	57969.7271507	90920.3112148	89778.4189638	85873.5868884	98954.2537913	81083.2610186	77505.4235992	0.692923748567286	-0.529231492332	1.69765057523796e-05	1	0.432628518203183
Com_64_pos	methylpropiolate	C4 H4 O2	84.02099	1.077	Full match	No results	No results	65542800.9594	59530815.1114	59290402.1547	62988948.4999	67507715.0928	55145797.2569	64949743.9289	55054638.2759	63864963.8576	62530844.1767	62688972.204	59287498.6137	1.00442432485713	0.00636887291541	0.927882596977116	0.416666666666667	0.00657146087071517
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	2763644.82696	1906882.57857	2568579.74845	2608288.95573	2614731.92789	2366155.0313	2205943.69684	2317074.2317	2801502.25875	2819034.92193	2525335.63825	2001625.33016	1.01075401781609	0.0154319384321	0.886923054507939	0.527777777777778	0.0138913242886346
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	79084.0306238	87616.5773927	62865.5161212	73724.47394	80894.8534367	80520.858731	73113.6865511	81782.2316784	89378.8454278	83494.6362849	84147.9393123	82275.3174814	0.940334308718274	-0.0887543383259	0.260512743936062	0.75	0.0769393122684735
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	46729.3232502	46906.8365574	48790.9938951	54299.0361034	49230.5599344	45858.0286349	66826.7840586	60925.2374786	65597.6581133	61267.1899338	35954.4477813	71959.2976186	0.804938304005354	-0.313049885469	0.116486456912221	0.833333333333333	0.230897987787946
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	78631.8115655	80920.1527065	80332.8635507	85040.5882378	81361.35845	78450.9933269	88055.8555177	88358.1342916	78966.8813628	81438.1642136	81733.2842309	89474.9321841	0.954157018386808	-0.0677013957343	0.099899427592801	0.833333333333333	0.0545479567368775
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	2406761.34398	3025394.24236	2984510.86817	1496491.41926	2715214.28321	2656605.75884	1543356.21112	1803834.03471	1773324.77124	1860177.60251	1533329.48828	1440533.88685	1.53547560774611	0.618685594135	0.0104772194511758	0.861111111111111	0.482170571285102
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	74040.0177428	77302.8954185	67975.1169003	60227.4950792	62757.1193689	72697.6004851	83792.2503006	56289.6626242	96768.8473787	64333.0722015	44489.166666	85929.1712786	0.961534193775009	-0.056589931745	0.951127343073257	0.555555555555556	0.0101508224250558
Com_6529_pos	4-(4-Pyridinylcarbamoyl)phenyl acetate	C14 H12 N2 O3	256.08385	8.868	Full match	No results	No results	72486.7696282	67831.9765957	82148.5816984	74989.6946118	97053.3424046	74632.3036093	81558.8104622	82519.6627379	80145.0988653	75166.8714499	77418.8183598	81191.4327428	0.981468591636711	-0.0269859947099	0.65632227022847	0.694444444444444	0.0297404241601688
Com_6533_pos	carfentrazone-ethyl	C15 H14 Cl2 F3 N3 O3	411.03672	6.425	Full match	No results	No results	36170.9281204	40781.5589375	41451.3372483	34190.0873401	38085.6466446	46418.5422879	43286.1874951	45995.6075922	52662.4899486	54344.0457704	57450.4670419	74896.4047239	0.721462882622206	-0.471002921147	0.00841475288929291	0.944444444444444	0.372735668007974
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	2825684.08448	2792912.97966	2654451.592	2730836.08939	2566929.54097	2494730.71987	2428144.21372	2383660.7571	2340651.79969	2202459.14429	2007026.91442	2216800.39588	1.18313931856913	0.242619965795	0.000902958762614826	1	0.199948869905018
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	83205.6565121	86811.464914	89253.9722619	84029.8195571	90421.6906411	68276.6608365	88464.0479937	91197.6596538	83435.5661024	91518.4395234	92824.8834786	71391.9046141	0.967555547119772	-0.0475836064946	0.581954068645459	0.694444444444444	0.0392758294338653
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	78678.3403265	59794.1654549	74658.0724262	81606.0843093	73961.5471888	75972.1591897	77559.9273737	69843.7306943	78549.4649069	78102.0266402	76391.1295038	69132.1066702	0.989083067494258	-0.0158364050157	0.784105736122313	0.5	0.0169879486248529
Com_6569_pos	Diethylpyrocarbonate	C6 H10 O5	162.05296	0.531	Full match	No results	No results	98462.7370382	52638.9742606	56266.1956404	52620.5096792	59633.0639686	98325.0489348	47348.4612173	58306.9091892	97812.6222038	83529.7145771	55952.9955159	63402.9590459	1.02852901022891	0.0405824864473	0.908279424440018	0.472222222222222	0.0271391929748571
Com_6571_pos	Lexibulin	C24 H30 N6 O2	434.24233	14.265	Full match	No results	No results	76126.9312867	37866.6787133	61462.2311145	67410.0623855	43973.5385043	39285.6459771	73507.0719852	69244.0434217	76097.1767512	71275.139073	47447.8909685	63238.3175506	0.813665779557232	-0.297491778518	0.139462776873894	0.75	0.273788678760547
Com_6574_pos	Indican	C14 H17 N O6	295.10448	8.025	Full match	No results	No results	81525.4044	96103.423839	92025.3277856	84421.92699	83542.6844801	84907.9068138	76521.9612543	74945.0064531	70185.3874765	66234.816394	70034.7008151	79161.3121307	1.19548564852228	0.257596810995	0.000789184021887514	1	0.211192409007319
Com_6576_pos	2,6-DIMETHYLNAPHTHALENE	C12 H12	156.09359	11.565	Full match	No results	No results	93985.3219861	90325.5744324	83979.0253891	53804.879178	84419.6484742	82146.756691	86687.8848971	83739.3061834	87706.4037736	87853.1599068	54582.4049509	78178.834303	1.02070653508721	0.0295681343529	0.874854918388968	0.444444444444444	0.0218873594497578
Com_6582_pos	Gusperimus	C17 H37 N7 O3	387.29696	13.772	Full match	No results	No results	74865.4007321	75145.3629627	62185.3427732	75360.6932513	73769.8972416	68548.6367146	71679.7138336	73779.7063309	82935.0688699	94478.5555716	84726.5706364	91839.7713253	0.860715724944592	-0.216391268336	0.0267131800710703	0.805555555555556	0.174308624529548
Com_6594_pos	N-Acetylglucosamine 1-phosphate	C8 H16 N O9 P	301.05505	0.963	Full match	No results	No results	74590.8225974	78801.2370158	75566.2183012	60297.2746849	76393.9587155	85199.6611221	81612.0613638	42674.4630427	80760.0236571	72643.6356389	73998.6559058	68371.7214022	1.07329564897103	0.102047534205	0.450795946289663	0.638888888888889	0.103962069117571
Com_660_pos	Acetophenone	C8 H8 O	120.05732	1.126	Full match	Full match	No results	2935459.33809	3178965.80248	1585608.12505	1366188.98525	1277484.11766	1776402.30371	1127068.16421	1364931.94931	1233675.65804	1441567.06385	1263820.28569	2809958.87231	1.31155500775598	0.391278316755	0.244237861341525	0.805555555555556	0.30625418556383
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	49056.2458462	41723.3478392	50007.6611885	54961.9671159	39959.1873394	45816.5448558	7137.15842551	6490.75887406	6681.98200357	6499.36056016	6153.12100044	5892.30804156	7.24558507909192	2.85710219173	6.28194832306636e-10	1	2.33563265822596
Com_6612_pos	coniferyl aldehyde	C10 H10 O3	178.06273	14.87	Full match	No results	No results	66180.2143998	72094.7803889	72228.2914203	74304.1266944	89827.4299014	73007.6811025	80526.7228716	71822.8751337	95766.0232591	73941.9138847	72352.5978696	75384.6999296	0.952846844010654	-0.0696837539349	0.452577834288033	0.666666666666667	0.0562209764802504
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	91899.7425356	100123.884547	86929.5472102	89941.2051619	88813.4861618	97197.0015657	65107.8576921	86201.5590004	77620.8672597	84389.0546643	84108.9430912	90325.7492733	1.13767356482148	0.18608666136	0.0390054786079972	0.916666666666667	0.157409888932394
Com_6622_pos	thallin	C10 H13 N O	163.09945	10.575	Full match	No results	No results	52128.2181054	42024.7135311	42463.5890306	40361.5488143	50567.7293298	40406.6938008	73135.4170594	99430.3840818	99066.8871721	94416.6419772	86241.9715661	82660.5804627	0.500890830499154	-0.997431893582	1.35348291276049e-06	1	0.816710254059422
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	82819.670535	79876.0908041	72349.8515543	71530.1258739	72497.3040732	73443.6828809	93961.3168738	78399.1154213	86805.4589853	69936.641628	78945.0741232	71264.9508494	0.944095284550728	-0.082995621305	0.338535355583358	0.555555555555555	0.0635429765131012
Com_6624_pos	Raltitrexed	C21 H22 N4 O6 S	458.12703	15.624	Full match	No results	No results	59191.4248324	61313.8418301	61547.7208051	62148.0715253	73849.4161302	69812.6773373	93557.9020532	79056.3027662	90724.4256896	80821.8394305	72859.9803896	37361.8451695	0.853605336965853	-0.228358898587	0.432484980475063	0.805555555555556	0.142703227127729
Com_6628_pos	Dioxabenzofos	C8 H9 O3 P S	216.00123	0.941	Full match	No results	No results	86459.5029835	85167.0113008	101707.039253	93141.8683307	63337.1154762	70424.4389169	86132.4895723	79173.3187941	65247.8667048	77992.1549047	62304.7454599	80852.8324049	1.1074456547769	0.14723590374	0.309882483141696	0.722222222222222	0.113604119236557
Com_663_pos	Acetanilide	C8 H9 N O	135.06821	1.314	Full match	No results	No results	187114.039169	172988.611115	157262.840939	172450.330967	167938.51875	145212.082728	3147603.6543	251166.507702	1126636.9503	1243157.55957	218717.25992	963799.835544	0.144289257016234	-2.79296420619	0.0137468665303609	1	1.83170103808923
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	57113.1195233	55678.5281153	59525.9886878	54553.2079616	58188.849684	64339.6335942	71446.7593286	99078.4478668	81252.6639199	66402.7073047	75672.8139901	66209.0431775	0.759460674332041	-0.396952832484	0.00612170466002585	1	0.315319710557387
Com_6643_pos	Elaeokanine C	C12 H21 N O2	211.1567	11.037	Full match	No results	No results	70979.5888793	69734.0629926	81330.9936935	62005.0014579	69067.3044484	73046.6710978	71691.8777634	72180.0098556	70268.1109285	72492.0376259	70904.6288321	86952.9523001	0.958770702345787	-0.0607422704083	0.403547538210203	0.666666666666667	0.0502349605884826
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	95400.7118678	85981.57656	71359.8346544	84076.9622501	99206.2819444	72357.9307125	73666.7151315	64272.6669984	74264.6305941	76388.421621	81132.888758	80070.6540662	1.1302531009475	0.176645875821	0.108584516642917	0.722222222222222	0.139386661484444
Com_665_pos	kresoxim-methyl	C18 H19 N O4	313.13023	8.343	Full match	Invalid mass	No results	1013583.83078	3155798.84542	821876.167706	1787074.43491	2093578.35223	2722743.87111	804929.503762	2077230.37996	2079317.99096	1630461.00153	1666764.16602	1974655.55247	1.13302542805045	0.180180239367	0.825010659691085	0.638888888888889	0.0711953203166479
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	56936.0401546	67555.824124	71240.948739	67157.6262054	59906.5627749	68418.0565963	71136.4314983	67972.538984	66054.5557006	81775.6492379	80729.9558317	88383.253549	0.857829213555103	-0.221237646793	0.0312281832654758	0.805555555555556	0.178203509981014
Com_6662_pos	3-Phenyl-4-(phenylsulfanyl)butanal	C16 H16 O S	256.09145	7.758	Full match	No results	No results	69902.9256553	69894.1344144	76799.2496724	87922.3594623	77131.4964945	71338.498185	85305.640483	65956.9655978	62445.656869	45984.0480833	82127.02427	77616.1796952	1.07999596525758	0.111025922654	0.382228434069784	0.583333333333333	0.112303764637913
Com_6663_pos	CGH2466	C14 H9 Cl2 N3 S	320.98986	1.245	Full match	No results	No results	76154.9060282	53595.7605831	54745.8601629	80733.1084411	61452.0100828	60227.145738	41920.627475	34456.177145	49542.7129219	43648.2652754	56655.5379462	52621.9097182	1.38753956941534	0.472528914371	0.00882613336419923	0.944444444444444	0.388128873420522
Com_6674_pos	cridanimod	C15 H11 N O3	253.07319	5.979	Full match	No results	No results	84903.57521	77316.5334011	66817.8558778	75060.3343502	74331.5621956	68497.6477519	81077.6981711	84427.3069511	84616.655443	80279.3362254	73441.7956024	68082.7597558	0.947029688796512	-0.0785184408852	0.299665366477853	0.638888888888889	0.0644419067331924
Com_667_pos	iodoanisole	C7 H7 I O	233.95325	0.876	Full match	No results	No results	3102434.33792	2360423.82819	2239028.52382	2397905.38345	2434107.6299	2213179.83264	2205838.86666	2343014.83672	2548724.65299	2377886.48255	2185507.8045	2542514.1597	1.03827178074898	0.0541841367749	0.583434906655553	0.583333333333333	0.0389950965629153
Com_6680_pos	6-Decylubiquinol	C19 H32 O4	324.22876	11.58	Full match	No results	No results	78514.963934	84842.0465008	67449.2924303	97983.0336433	88008.0451637	73759.6057308	69285.2411625	88584.9526413	64638.0612326	67164.9257802	71741.8276952	74524.8667143	1.12528588294079	0.170291569892	0.133421298539404	0.75	0.137187555455067
Com_668_pos	Nicotinamide	C6 H6 N2 O	122.04782	1.219	Full match	Full match	Full match	244356.204186	261220.881954	214393.697976	224402.771089	225628.87374	225786.273482	2933815.21476	2629650.45396	3133579.88909	2432996.59624	2807029.70905	3025290.35336	0.0822874010479831	-3.603184632	8.57908361774059e-13	1	2.94988745010957
Com_6692_pos	Purapurine	C45 H73 N O16	883.48913	10.368	Full match	No results	No results	93898.1814397	79768.5030428	75015.62429	88639.4971277	82345.6939064	82481.3663502	64221.9092066	88372.0333301	84402.4200556	84448.1323548	68912.1283141	56672.8754036	1.1233014099889	0.167745091008	0.159085379316307	0.666666666666667	0.149963783524906
Com_6696_pos	fosfestrol	C18 H22 O8 P2	428.08037	14.032	Full match	No results	No results	42717.7715591	60990.9432631	52913.616207	51189.484224	55331.0571053	45962.005663	61805.1640786	54940.4148068	59648.9509804	57093.8496418	51044.0176315	62072.6042722	0.891807321772312	-0.165196050605	0.085590881269784	0.777777777777778	0.140581394743192
Com_669_pos	Glutaric acid	C5 H8 O4	132.04177	1.005	Full match	No results	No results	2786571.35837	2433950.67181	2593393.40363	2435252.03388	2591509.98774	2437144.28855	2373690.19264	2988408.81121	2409788.22996	2786665.87613	2518994.72265	2725779.78271	0.96674713806406	-0.0487895064941	0.483270863571943	0.555555555555556	0.0373814704830592
Com_6702_pos	Nitrendipine	C18 H20 N2 O6	360.131	7.165	Full match	No results	No results	79677.2599361	78356.9253462	72721.0506596	78165.5220918	80572.1192253	95394.4481879	53329.3026072	73249.0406101	49926.3556941	61868.3744918	59493.3809851	34681.7219682	1.45809648021371	0.544086183945	0.0103338169044769	0.972222222222222	0.471547740862496
Com_6708_pos	Ethyl .alpha.-cyano-4-methoxycinnamate	C13 H13 N O3	231.08871	9.207	Full match	No results	No results	60909.0305966	60495.8108021	61815.304999	73436.1748113	62752.5179236	95176.1362862	62120.8978533	64820.6694019	76411.502365	58913.2020675	61778.8059381	82601.0044387	1.01952285710954	0.0278941201009	0.89151745629544	0.527777777777778	0.0159808962234617
Com_670_pos	6-Chloro-2,4-pyrimidinediamine	C4 H5 Cl N4	144.02078	8.718	Full match	No results	No results	428592.404817	432364.496681	453658.547911	411187.831369	426282.063334	412174.810714	2858063.98305	2756806.11983	3030014.30705	2940320.8926	2623736.82042	3008029.95153	0.148937928442534	-2.74721689833	3.66653119237829e-13	1	2.24958447331708
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	6109.35247604	21433.7320389	13582.6602269	4914.65636527	4396.88437155	7805.50689478	7386.77639497	3227.25789497	6157.96621645	4107.5006592	2702.67155307	9195.82641199	1.77688675081385	0.829351734689	0.152630540527186	0.722222222222222	0.590227942242662
Com_671_pos	Paracetamol	C8 H9 N O2	151.06306	6.789	Full match	Full match	No results	2865714.20524	2678359.40017	2531528.56737	2682090.64028	2613514.76833	2701777.861	2782445.35312	3036884.47221	2967973.31115	2700061.30024	2678673.95063	2852486.14739	0.944440595280756	-0.0824680400303	0.0597257885647227	0.805555555555556	0.0671599466891929
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	97912.3881684	99494.9020457	91388.1420488	85917.5233564	92569.3621477	85774.1754413	79077.2590347	78815.9720467	82647.3040039	57194.0559169	62851.9522481	78855.5990782	1.25854222873979	0.331753625058	0.0102728992476861	1	0.280884277196623
Com_672_pos	1-Hexadecanoyl-sn-glycero-3-phosphocholine	C24 H50 N O7 P	495.33126	14.7	Full match	Invalid mass	No results	484897.85143	460996.428187	413279.97681	459397.222275	359104.185698	424443.601835	2122326.03326	2246349.59063	2520045.22826	2585396.66554	2290447.17926	3005790.84639	0.176171742013909	-2.50494556067	2.5690180846121e-10	1	2.04967304755672
Com_6741_pos	1-hexadecanoyl-sn-glycero-3-phosphoethanolamine	C21 H44 N O7 P	453.28414	14.581	Full match	No results	No results	25890.7107972	30029.4537182	23654.2322901	24979.3422019	24587.5312396	22832.520344	79041.7133438	94358.7848748	88179.4456131	79542.2689577	76027.9058545	96052.7312568	0.296128111175543	-1.75570664413	1.02926425237881e-09	1	1.43800769116336
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	52555.0559933	22460.784364	56817.469171	74805.4984789	56558.7654781	76938.2263513	60683.5536586	63387.4615737	55599.9544198	72867.472945	62299.8348411	63764.0339186	0.898398635279465	-0.154572358686	0.391250799484706	0.611111111111111	0.205304736357067
Com_674_pos	N~6~-[(Allyloxy)carbonyl]lysine	C10 H18 N2 O4	230.12604	1.084	Full match	No results	No results	725674.031766	2409491.35634	2427075.62021	2245289.79852	2339217.32831	2204909.51569	2239525.26388	2022882.97982	2604479.70805	2131947.93223	2977405.57452	2017619.96046	0.882648275628983	-0.180089438548	0.395493122375347	0.527777777777778	0.221854263289351
Com_6753_pos	Valclavam	C14 H23 N3 O6	329.15741	6.948	Full match	No results	No results	93870.6302323	82274.9935061	87854.8979396	83540.5993888	87902.6485373	94245.4440984	58907.9050152	31495.5621155	52695.2170681	54813.8642662	53230.9469619	57797.9531641	1.71452945572137	0.777812690076	0.00167411480598172	1	0.659925507113634
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	60398.3637666	75516.6415544	76222.7207062	67862.6346682	70426.1547235	74013.7165483	61831.6367691	61772.5195604	61181.0007087	81484.9413977	75889.658117	77453.2451878	1.01150400537275	0.0165020327187	0.815058287449172	0.444444444444444	0.0199204458199252
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	74800.9259988	92443.4337198	88892.6015609	87438.8051979	86549.4219751	85632.0503673	76118.6333564	90519.7515195	79878.5997343	92867.3661465	74561.3435749	82964.074961	1.03792936000037	0.0537082592593	0.433370548399192	0.611111111111111	0.0455047416024187
Com_6758_pos	Tebufenpyrad	C18 H24 Cl N3 O	333.16116	15.2	Full match	No results	No results	49935.0811363	55633.5839047	65297.6112679	50168.3772353	56640.8809053	55024.5990206	75057.4943747	75225.5978776	98479.6989634	91396.9124488	87124.9647936	87746.046568	0.645981149790726	-0.630436028266	2.72537790692989e-05	1	0.515515635843797
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	97193.905601	43680.7571226	71586.1138317	72001.5162371	84017.8306428	79460.002206	75051.7840223	66803.2394387	65391.0987146	61335.7226759	74042.2908805	71869.2767993	1.08069299076586	0.111956732501	0.671071482603286	0.694444444444444	0.0613224111706793
Com_6774_pos	Halometasone	C22 H27 Cl F2 O5	444.14961	7.608	Full match	No results	No results	60121.8857155	47140.4530607	29182.0224378	54197.2886898	43577.5964889	61226.9474517	78325.8118536	70537.7596242	61549.8009922	92405.2027644	64220.2195373	86346.7607462	0.651644478410684	-0.61784301559	0.00905864257247597	1	0.528019121166193
Com_6789_pos	3,3'-Iminodi(1-propanol)	C6 H15 N O2	133.11003	1.06	Full match	No results	No results	64654.8223225	66598.9964773	66273.645591	63642.5043272	66691.2289634	70445.4532774	66841.5520393	65656.4174948	67333.3839253	68506.0175769	62602.5239906	64900.7615556	1.00622976527371	0.0089597717164	0.756673238785144	0.472222222222222	0.00728116319053631
Com_6790_pos	D-4-PHOSPHOERYTHRONIC ACID	C4 H9 O8 P	216.00316	0.936	Full match	No results	No results	78946.2511695	98004.5204443	74383.340796	91028.6712837	69085.5731931	81736.6714092	93458.8779023	86752.0346777	85425.3813332	86554.9735135	79006.7911244	79565.1017843	0.965584573429186	-0.0505254676915	0.511365167550961	0.638888888888889	0.0476815004869253
Com_6793_pos	1,2-Diamino-4-nitrobenzene	C6 H7 N3 O2	153.05456	7.523	Full match	No results	No results	58838.6973901	61781.1574377	54351.8954699	44145.521526	61219.8527828	51165.3132814	73744.9256884	58105.1441308	61516.9822995	78164.9348583	72673.5652168	63573.051779	0.812947110658146	-0.298766599504	0.0155228157390196	0.888888888888889	0.24619231640782
Com_67_pos	2-(Hexopyranosyloxy)-2-methylbutanenitrile	C11 H19 N O6	261.1204	1.126	Full match	No results	No results	59977550.1307	57509676.8708	55883802.832	53855599.2765	56346036.1542	60459653.5158	55451378.3614	58306894.1399	60221985.3176	58856760.7562	53451124.2459	55602703.0363	1.00626361585473	0.0090083046118	0.812089353457001	0.416666666666667	0.00746644270903097
Com_6803_pos	Olealdehyde	C18 H34 O	266.25998	0.529	Full match	No results	No results	45707.4146204	49066.9504178	50066.2036093	56493.2166795	61844.7087184	64231.6980569	65197.434167	64052.8524709	97471.2434348	47462.1506055	54866.4483748	52254.5790592	0.858657617219766	-0.219845111843	0.29922726749586	0.666666666666667	0.155925352529996
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	71330.6577335	79122.5617858	68826.2879512	78017.3343848	86733.2829075	59409.624701	5384.55400186	5480.34668733	5587.10480721	5050.53424532	5381.5197337	5541.96753405	13.6754265126065	3.77351392374	1.21378333696426e-08	1	3.08336544757801
Com_6810_pos	Furmecyclox	C14 H21 N O3	251.15113	13.685	Full match	No results	No results	73024.7625473	81874.6189137	70188.503917	37454.1311881	68667.3660764	82598.0897528	77630.29265	81819.7754372	56546.1096893	48727.0956004	83390.5608686	77081.3695161	0.973217639179474	-0.0391656261049	0.802903565309527	0.555555555555555	0.0467030861908264
Com_6814_pos	Menatetrenone	C31 H40 O2	444.30476	13.902	Full match	No results	No results	81728.3328632	91209.5424454	92224.8964977	79497.2461102	75967.2634356	91720.7395928	69799.921727	85249.8943923	76122.8803344	91644.9247262	90447.7960134	82411.7393625	1.03363250488471	0.0477233446284	0.544556599255571	0.611111111111111	0.0409087153144761
Com_6820_pos	N-[4-(4-Biphenylylamino)-6-quinazolinyl]acrylamide	C23 H18 N4 O	366.14782	11.893	Full match	No results	No results	91120.2327853	75892.7955735	81110.343952	73098.553689	87614.0458296	63186.9451329	83695.3008677	84143.7080222	79709.6461176	79097.0084726	52383.3369349	94364.7913362	0.99710415554072	-0.00418388130338	0.956182059750734	0.555555555555556	0.00684192318967903
Com_6826_pos	Aurasperone A	C32 H26 O10	570.15425	7.437	Full match	No results	No results	74517.557227	80711.4989835	44490.2810855	66050.7582669	65391.8263573	63472.9538304	58351.5588691	42376.0909944	93367.2875108	57017.903392	74067.3625495	77366.1997206	0.980346297405408	-0.0286366382111	0.974500019622595	0.472222222222222	0.0159159294281083
Com_6831_pos	tranexamic acid	C8 H15 N O2	157.11075	9.615	Full match	No results	No results	45134.1724748	62431.736185	64493.9013023	73149.9524772	44636.6429366	71991.1713364	75707.4518923	89035.705246	61624.6467861	66170.7250724	80490.8476231	94168.9392296	0.774483906377907	-0.368692834478	0.0435139443231592	0.833333333333333	0.312416686530211
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	70881.7834651	86663.9231257	94173.7075793	66865.7522206	88617.4483438	80502.6577767	95029.5085126	49448.8129114	66848.7337896	74899.5082791	52508.7324472	77434.3547875	1.1718905298807	0.228837809202	0.164616245035597	0.722222222222222	0.208911832931647
Com_6837_pos	4,4'-Oxydianiline	C12 H12 N2 O	200.09451	8.856	Full match	No results	No results	86038.6364182	73104.7484084	70736.6688351	77599.9664846	71248.7133288	70113.373776	60545.892339	65054.4736242	63826.9716056	57773.2751686	70885.7236238	56437.1457968	1.19843515462602	0.26115184922	0.00322899519499788	0.944444444444444	0.214306500105533
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	1899344.68973	2308382.77087	2006979.16092	1859206.26859	1841576.66227	2301132.70516	2560708.08642	2279565.02274	3041156.61651	2742099.12374	1850958.19152	2807463.58994	0.799415110847306	-0.322983251503	0.03371445027275	0.805555555555556	0.254973533943811
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	77021.9338398	70087.0544686	72988.5353016	61855.238356	69367.0444261	63138.0433503	69350.9157971	66098.6114765	73853.4563054	83865.5638537	72807.6694917	76295.1679174	0.937112062745482	-0.0937065147722	0.204397145379524	0.666666666666667	0.077392076473358
Com_6857_pos	5-guanidino-2-oxopentanoic acid	C6 H11 N3 O3	173.07971	1.093	Full match	No results	No results	25814.2185253	26466.6202063	25944.9590284	36344.7499412	47919.9341198	26917.2018483	20599.1908487	28758.0611534	34205.573304	33133.1387868	28938.0813576	25839.4927308	1.10458841450532	0.143508900869	0.529317076280652	0.472222222222222	0.0993593455410167
Com_6859_pos	guaiapate	C18 H29 N O4	323.20845	13.53	Full match	No results	No results	33565.8616142	41970.7843253	54193.6703118	47183.509954	75001.084136	64884.7556177	78953.2794974	72158.3906216	63073.7756044	90753.9099497	65293.8282509	74939.702267	0.711632886426686	-0.490794912011	0.0265396379431345	0.861111111111111	0.435023650484429
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	70339.3207141	52644.0191323	66585.0088079	70516.5808976	61744.1129383	79919.318688	63227.6569016	65380.6696938	72382.3121919	61146.0647882	68112.9964539	71310.6567643	1.0004681846236	0.000675289566925	0.929516756630058	0.5	0.00793778466607362
Com_6866_pos	acebutolol	C18 H28 N2 O4	336.20345	9.614	Full match	No results	No results	41508.648705	58089.2160002	60049.3047568	68346.2823617	42569.2270943	69419.5633396	70423.0639355	83522.6965987	58530.5972556	60101.6109746	89738.8349506	89340.2574901	0.752744220029391	-0.409768369675	0.0393995131373023	0.861111111111111	0.342195627245895
Com_6881_pos	6-Aminopenicillanic acid	C8 H12 N2 O3 S	216.05798	11.239	Invalid mass	No results	No results	84158.4694364	68459.9928399	87787.4756602	71119.1431203	63077.7727423	71788.9578771	62623.5167051	64806.4536216	59191.8121221	48024.2827386	63946.7786971	71683.5342007	1.20556383851601	0.269708048346	0.0321983116259998	0.861111111111111	0.221799809202349
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	94553.2021589	67425.4662292	66297.6683415	57443.8936318	57948.9451819	72098.5059159	77283.7764373	77322.7433783	87588.8986818	73109.7977632	73556.988818	66797.5134167	0.912452131674414	-0.132179219522	0.253783093701489	0.777777777777778	0.121547632556261
Com_6896_pos	aigialomycin F	C19 H26 O9	398.15605	13.745	Full match	No results	No results	32512.21454	40163.6115072	49801.0896362	34319.8408008	25722.1630655	31900.421693	50121.9706737	45854.1283131	40406.3121522	89829.1657479	50251.0149746	70205.6125507	0.618514586898048	-0.693120475114	0.0136030796895705	0.944444444444444	0.547230383582278
Com_68_pos	Propionic acid	C3 H6 O2	74.03666	0.151	Full match	No results	No results	41801443.13	15938670.4137	30001218.1417	6936052.09011	40589178.2096	43216109.7384	45534306.1011	7543609.43665	49592444.5764	42832350.0187	49399686.6192	46976670.2474	0.737900447267377	-0.438501904512	0.466250645573046	0.833333333333333	0.386647299664959
Com_6907_pos	valganciclovir	C14 H22 N6 O5	354.16413	9.088	Full match	No results	No results	85897.6765719	75736.3698396	76123.4724499	56770.2674959	73867.9391316	84190.4039817	76968.7058091	93075.6315367	94861.9936372	79779.1995177	72242.646285	68280.1799008	0.932766559424743	-0.100412027422	0.404721994011976	0.611111111111111	0.0838044186044227
Com_6908_pos	nitrilotriacetic acid	C6 H9 N O6	191.04252	1.569	Full match	No results	No results	71591.038872	68268.7287874	68458.5262906	69601.170129	74549.0717491	66986.9835453	61750.3699244	62820.3047547	64129.3014234	70114.9420129	76912.2476198	74771.026129	1.02182062597772	0.0311419626896	0.572048329811617	0.555555555555556	0.029633275164703
Com_6909_pos	4',5,6,7-Tetramethoxyflavanone	C19 H20 O6	344.12464	6.548	Full match	No results	No results	54249.9603975	70934.8976421	66264.7956517	50160.3519797	76001.6313085	79802.8254875	67105.5131521	78750.9865548	68699.4757734	70043.762838	64676.3672476	92477.8912867	0.899628447729937	-0.152598812662	0.261303656633492	0.611111111111111	0.132620346355248
Com_6929_pos	(9Z)-9-Octadecenamide	C18 H35 N O	281.27106	0.527	Full match	No results	No results	56498.9924505	55476.2869807	38257.4426144	48747.3095225	81398.9115852	40608.4511889	53730.0591569	41525.7548968	80695.0914059	64021.7263131	52113.5461787	73626.031362	0.877704889713232	-0.188192150246	0.378458097962139	0.638888888888889	0.164411268223424
Com_6931_pos	primidone	C12 H14 N2 O2	218.10481	8.751	Full match	No results	No results	60262.716582	57802.325612	69174.0483156	90990.884732	80752.5334424	90605.3753552	11950.2404394	15378.8603771	12743.4341648	14841.4564086	12045.3071768	12698.5952896	5.64398407080961	2.49671391618	1.15071252972838e-07	1	2.03167182437453
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	59239.9218594	88765.1887882	71896.5042669	57875.6638776	92828.9530791	68818.8329404	4732.29819087	4621.64170533	4905.70274242	4693.05617406	4540.94801578	5007.62027561	15.4177378573056	3.94651919857	2.17629664531782e-07	1	3.21404132593459
Com_6948_pos	Lofepramine	C26 H27 Cl N2 O	418.18149	8.158	Full match	No results	No results	75969.1423014	77974.0998862	76238.246954	67934.7303667	61837.4045888	69091.601927	4050.71528342	4140.19219037	4026.54898839	3949.86805028	3993.27188144	4303.87740956	17.5374802446567	4.13236957359	2.41093391684498e-10	1	3.38166836576669
Com_694_pos	N-methylethanolamine phosphate	C3 H10 N O4 P	155.03453	1.01	Full match	No results	No results	2881550.22962	2825984.76391	2999040.93033	2755807.40673	2818835.18762	2499665.27529	2407921.99393	2425547.76852	2375705.44828	2344626.88525	2017700.73606	2369847.32333	1.20367709056043	0.267448413419	0.000629807454910521	1	0.219553768663925
Com_6958_pos	Atractylone	C15 H20 O	216.15069	11.582	Full match	No results	No results	68941.1325806	56588.6716633	86766.3656176	86323.9909851	92559.7735606	80218.0434088	71856.8193793	85991.2936149	72157.6752329	81702.9514464	67546.8705369	80008.1704218	1.02642097569091	0.0376225584086	0.852589631590818	0.638888888888889	0.019780914053585
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	76973.115716	84765.9630705	82520.9938947	80607.4108096	79147.6751181	79687.8308578	82538.8908633	86655.0828238	79899.8216699	89016.1527968	78442.9962694	79819.2937122	0.974476314960137	-0.0373009742629	0.336797179908797	0.666666666666667	0.0298429436625192
Com_6975_pos	Juvenile hormone III	C16 H26 O3	266.18719	10.957	Full match	No results	No results	77031.5252927	76415.5843156	69356.1515042	78806.6878823	56249.3577532	71682.9919661	66318.2842829	38561.4167716	57479.2583749	60151.1863422	54223.3655355	73385.0545806	1.22684810394167	0.294956639991	0.0697459475915485	0.833333333333333	0.257395270067432
Com_6982_pos	Jasmonic acid	C12 H18 O3	210.12514	11.927	Full match	No results	No results	38205.9847756	29763.0849934	26927.8737327	28855.6057546	32152.4917651	34598.2126921	87682.0886796	91973.4136375	78043.9865567	77352.0122572	82393.5765554	74789.7913068	0.387016982570025	-1.36953122068	1.85166919256265e-07	1	1.12686517458575
Com_6983_pos	5-[(E)-1,2-Diphenylvinyl]-2-methoxyphenol	C21 H18 O2	302.12929	8.155	Full match	No results	No results	64701.3901254	84579.4712911	43902.7571707	38427.852183	46106.2853638	89851.1200516	6210.09368537	8914.18422508	5033.24921807	4105.58556204	4871.3551439	11599.8878647	9.02355934877791	3.17369661773	1.55446700214855e-06	1	2.61785875489027
Com_698_pos	Pyrrolidine	C4 H9 N	71.07341	1.116	Full match	No results	No results	190997.995671	150592.012068	207026.793281	190527.433691	209500.665666	205897.205528	2793991.06789	2680134.0026	2882072.02483	2768438.51238	2641936.69437	2731115.0071	0.0699820577435278	-3.83687110375	1.03608149549817e-08	1	3.14979435866208
Com_6991_pos	Cyanotriphenylborate	C19 H15 B N	268.13027	8.34	Full match	No results	No results	73766.6984089	77852.9225251	71610.6232841	65716.7295149	72248.9428879	66687.9819023	65946.3124625	58013.4698277	70787.9243339	63400.3058262	68142.2639658	75793.0615137	1.0641671965972	0.0897248376356	0.195242342436953	0.722222222222222	0.0757856850942112
Com_6997_pos	Cassyfiline	C19 H19 N O5	341.12506	9.033	Full match	No results	No results	75484.4189164	71467.0954832	74291.3032193	73248.7713357	70102.9873079	68947.2214983	83367.4193918	83963.3252397	81514.4297042	73235.2898046	80704.6590707	61048.8514378	0.934691767865999	-0.0974374071969	0.280971142127433	0.75	0.0735628195682137
Com_69_pos	Indole-3-acetyl-L-aspartic acid	C14 H14 N2 O5	290.08917	9.687	Partial match	Full match	No results	27412009.792	29565027.203	28128687.8483	24196987.4571	50814979.935	27709985.6103	60666302.7798	42286907.7568	26942153.0884	25398488.2395	61118685.8128	44606430.5476	0.719593978640906	-0.474744980312	0.143355413507268	0.666666666666667	0.358253951615765
Com_7006_pos	3-(Trifluoromethyl)phenylalanine	C10 H10 F3 N O2	233.06562	7.977	Full match	No results	No results	61949.3318066	72990.3222758	70128.0766125	68015.3914	68403.9764796	75290.3150895	75498.1076206	65084.4321719	71068.524785	75740.0567858	69898.5649795	77378.8304709	0.958839661816666	-0.0606385084673	0.296312645375341	0.722222222222222	0.0499405494836643
Com_7010_pos	(10S)-Juvenile hormone III diol	C16 H28 O4	284.19774	10.957	Full match	No results	No results	82802.3420177	73653.4884239	72088.4911995	79219.3070414	67006.5520082	63801.2496534	64490.9451405	42500.9794882	57142.1646642	63169.8250785	52670.9907062	68712.8895042	1.25777683405897	0.330875969151	0.0202022274606267	0.916666666666667	0.281036824148171
Com_7016_pos	Gymnastatin F	C24 H35 Cl2 N O5	487.18879	0.984	Full match	No results	No results	68083.6035365	76463.3982383	66403.8026541	74702.5849862	60927.0640622	72212.0726735	71554.1589592	67628.8961724	58979.9959716	85287.8062491	68811.7649867	64849.3841206	1.00402894106421	0.00580085547199	0.904624671018799	0.583333333333333	0.0117779537818831
Com_701_pos	(�6Ó1)-Dysiherbaine	C12 H20 N2 O7	304.12588	1.08	Full match	Invalid mass	No results	2780908.13582	2621360.44312	2200488.14948	1209863.80746	2639423.14215	2244730.40973	2907114.78267	2291195.21273	2560729.77251	2391458.56837	2588489.56499	1980076.57999	0.930546510289322	-0.103849834461	0.490898631242689	0.527777777777778	0.117997270382632
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	74226.8545321	71085.295507	70561.4005331	73373.288217	77703.5626714	75673.8531529	68584.7072603	74231.3861589	78518.1193511	67373.205611	72314.6112016	70703.323706	1.02524498791088	0.0359686908158	0.371992175584129	0.638888888888889	0.0304683464459132
Com_702_pos	hymecromone	C10 H8 O3	176.04703	6.976	Full match	Invalid mass	No results	2434811.92489	2806051.53278	2427458.65754	2564436.8478	2576656.40012	2775447.78181	2402403.96435	2585859.89804	2636031.76235	2628045.24056	2595519.17128	2660535.97845	1.0049306923705	0.00709600566159	0.899162075930038	0.555555555555556	0.00468217953266092
Com_7037_pos	Safingol	C18 H39 N O2	301.29701	0.533	Full match	No results	No results	5382.15315748	5204.47316507	3856.92097399	4811.02182372	5110.20091206	4523.19049602	4198.96723932	4787.674827	5366.67562808	4759.24321529	4784.98012085	4042.61648945	1.03392260790484	0.0481281998012	0.63756538861118	0.638888888888889	0.0376829539197259
Com_7048_pos	LAPPAOL B	C31 H34 O9	550.22285	8.484	Full match	No results	No results	69806.6875521	60996.4226424	73055.535472	69026.3626236	76716.9393988	71742.5487262	74787.5280955	54078.4831983	66844.2361055	67556.4352912	74509.67123	72714.4733997	1.02644071041917	0.037650296463	0.629159874877813	0.555555555555556	0.035472937090287
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	23974.7474414	76977.5875234	71331.7928867	64219.6616282	31932.1474033	64802.3151672	61029.8010565	70369.7818856	92692.024952	74458.5268601	65751.3253298	54565.118969	0.795571355450717	-0.32993676202	0.202768975207005	0.638888888888889	0.356068014104562
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	73499.0341439	79333.955404	87283.1022213	68612.8548416	71878.8316382	73316.1630425	75235.1914213	82580.1540481	71841.71672	76642.9210381	79214.3801577	74843.4788981	0.9860241307938	-0.0203051410321	0.697237205127091	0.611111111111111	0.0195201959901368
Com_706_pos	Norverapamil	C26 H36 N2 O4	440.27355	14.593	No results	Invalid mass	No results	68249.5624141	73684.6274786	76184.3268158	53807.8846625	74592.0202897	59602.7749998	2068118.73888	2262394.10048	2657892.42826	2470867.57791	2361673.18306	2811316.33568	0.0277551882648163	-5.17109871077	1.00276779695006e-12	1	4.23945352541383
Com_7077_pos	discorhabdin W	C36 H22 Br2 N6 O4 S2	823.95012	12.976	Full match	No results	No results	70797.1592954	63721.2423932	20819.4400335	52070.2265979	18443.3337914	13352.3606188	15732.251873	12701.1981179	3536.44749179	6751.91298187	20955.2396831	13017.8339939	3.29051714649403	1.7183143396	0.0166249898790166	0.888888888888889	1.34534920543381
Com_7078_pos	Favan-3-ol	C15 H14 O2	226.09962	0.956	Full match	No results	No results	48338.3886023	68957.5017602	53355.6183682	34585.6861589	39869.7066719	50902.9477649	43387.7893753	43386.9298997	48289.8722914	86778.0730426	39096.0732251	35794.2499101	0.997562999573127	-0.00352013946548	0.901897569854893	0.611111111111111	0.0315739136136321
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	62477.5622413	62259.2908609	69323.7835915	68986.8307964	76548.8672331	64268.6681946	78591.5110884	77954.4935687	66356.6482017	71260.8022465	73472.7543321	75573.6902363	0.911227396353587	-0.134116972085	0.0485036883816796	0.833333333333333	0.111124638313415
Com_7103_pos	Pemetrexed	C20 H21 N5 O6	427.14767	7.02	Full match	No results	No results	88775.981354	87922.8568463	80227.6524723	64150.8674761	84378.4085012	79137.3140241	79633.4162621	87016.0006627	70329.685137	74361.1321057	71645.3838035	88990.9987622	1.02673112076637	0.0380584197035	0.704044259034724	0.583333333333333	0.0294022028771559
Com_7114_pos	memantine	C12 H21 N	179.167	11.626	Full match	No results	No results	62891.9131123	64253.4037511	69657.9503048	66641.7580959	76262.6194344	85101.0592524	73856.6905356	77971.8270312	80001.9218786	64075.8689662	79475.5371394	76620.4926481	0.939837403592763	-0.0895169097148	0.291794599670785	0.694444444444445	0.0771604502891372
Com_7119_pos	Acetyl-L-methionine	C7 H13 N O3 S	191.06107	6.417	Full match	No results	No results	61436.0176017	71832.0922523	71241.0664156	77164.1213595	72951.2692742	71562.9648391	26738.2788143	9136.77572897	26130.4627718	24960.7455604	24027.1715251	24787.394428	3.13879017692905	1.6502085903	0.00074445489509174	1	1.41770653208444
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	80597.4529991	75743.8863167	77104.3665337	75414.1172323	65761.1723847	76306.798519	55956.8118842	69528.9937961	67947.8068539	53265.6402398	70091.7723897	63302.8494111	1.18635901325676	0.246540661037	0.0136473063412267	0.916666666666667	0.206534610084371
Com_7133_pos	mebutamate	C10 H20 N2 O4	232.14313	11.089	Full match	No results	No results	56913.335538	59455.9525008	65364.7190693	62838.0619874	58615.9315411	47023.3606132	53942.7266689	68698.1668496	63638.8230403	66409.879816	67719.2418647	85891.1756831	0.861952619367902	-0.214319526828	0.0923441667261828	0.833333333333333	0.170618525493783
Com_7144_pos	moiramide B	C25 H31 N3 O5	453.22511	7.979	Full match	No results	No results	46492.2681137	71970.9332483	59945.4212472	62690.5996593	74795.4328744	68889.030155	75751.8156395	62137.0427164	71386.6663624	73138.1647401	67260.9249161	65435.0006884	0.92694476672046	-0.109444718445	0.304584055213661	0.638888888888889	0.100958652962188
Com_7145_pos	Spheroidenone	C41 H58 O2	582.44461	7.907	Full match	No results	No results	41581.736577	51073.4353053	44200.1377512	43521.7901745	38224.0783381	43643.0251862	46678.4920104	43882.4575376	47024.0455297	48456.9757549	40321.5159541	43132.0085845	0.973093086291063	-0.0393502747659	0.5552477043019	0.611111111111111	0.0344703279091273
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	66908.9227668	58724.9082045	69389.8629036	56316.8416756	53008.2823114	55615.4079904	50026.6394525	54313.64949	46877.5575929	52106.0177865	45424.1186975	52163.4323492	1.19624649470796	0.258514697272	0.00902601609180309	0.972222222222222	0.208252082837345
Com_7157_pos	6-Hydroxymelatonin	C13 H16 N2 O3	248.11535	9.207	Full match	No results	No results	59377.776627	59726.9293858	60683.6596617	55989.7075326	63002.0563494	86415.1014409	48573.0067315	61507.994062	60942.8294564	57333.413706	64051.907243	71537.023724	1.05838516115467	0.0818647398976	0.537824764890727	0.527777777777778	0.0622401344174834
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	55727.0119808	39185.4000792	40869.5349638	55833.3017706	49511.2618081	60675.725912	45650.0519247	57534.3008451	46765.5681812	52269.7305708	82884.1623643	87603.5138231	0.809756648385452	-0.304439686787	0.203718787660546	0.666666666666667	0.223782305419931
Com_7178_pos	1-(2-Cyclohexen-1-yl)-2,4-difluorobenzene	C12 H12 F2	194.09145	9.407	Full match	No results	No results	73894.7199562	69064.3245785	76252.4726367	73218.2662755	72463.5966432	71982.6225369	62482.9105777	57853.9603608	63668.8738014	67450.5293064	62413.6697239	63040.563379	1.15909743650119	0.213001847836	0.000195420052425603	1	0.175188008230665
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	79925.3781157	71029.0982768	80271.4094623	68378.7481738	70186.3215054	70119.8503043	73904.5247675	65609.7311196	83392.8146994	64100.3459175	62039.5637143	83967.8541154	1.01592548559038	0.0227945895987	0.741586981288497	0.555555555555556	0.0251296453667394
Com_7190_pos	dysoline	C16 H19 N O5	305.12519	9.8	Full match	No results	No results	59884.8135331	53515.9535862	61564.6214026	60174.1254605	40710.1073062	54080.1179601	75714.0918167	73556.2042691	81500.0744459	84690.2650087	64019.4536658	68563.4330173	0.736378773230247	-0.441480054561	0.00287845274508109	1	0.367325574001599
Com_71_pos	IMINOCTADINE	C18 H41 N7	355.34354	12.872	Full match	Invalid mass	No results	46388814.8277	44737706.0654	43744302.3514	40690146.4267	39038971.7332	38594204.6582	37766814.8936	34137780.788	33534656.9503	29954102.3222	31128208.1008	30007849.6523	1.28832698665732	0.365498806308	0.000394141063072002	1	0.300642780516246
Com_7212_pos	mutremdamide A	C44 H65 N11 O18 S	1067.41922	8.389	Full match	No results	No results	86219.4761362	63341.7937963	72139.9143781	60618.5354353	71556.9299543	62266.7373762	74314.3260058	75630.1089043	64549.7239056	64703.149888	61811.2413087	69058.7185481	1.01481737017741	0.021220118695	0.878490118829731	0.444444444444444	0.0118932592108721
Com_721_pos	Oxaceprol	C7 H11 N O4	173.06855	1.31	Full match	Invalid mass	No results	2203574.2024	2533385.61863	2191954.54851	1503536.32724	2283787.10518	2315853.88882	2422507.51405	2516672.84196	2203500.87642	2671357.94668	2554803.75966	2340126.28424	0.885996258010604	-0.174627489291	0.144314735690561	0.805555555555556	0.155837120852666
Com_7221_pos	Enviradene	C19 H21 N3 O2 S	355.13624	1.131	Full match	No results	No results	13377.481553	26253.0241543	15586.713432	29285.4212648	22210.298722	16816.9267603	17009.5130457	15994.5619597	14270.7408342	23124.4642197	17262.2644923	17114.6640139	1.17898774519195	0.237548722522	0.371566052435065	0.555555555555556	0.160794330140028
Com_7226_pos	6-Bromo-2-naphthol	C10 H7 Br O	221.96692	0.76	Full match	No results	No results	86408.6961313	70711.8803216	76471.5974843	71012.4963875	81944.290469	84549.8669192	88600.6226419	86561.0404729	74076.8758562	68140.0562943	67645.94276	73118.3606811	1.02827923131207	0.0402320845001	0.620611777256923	0.555555555555555	0.0364161054452806
Com_7229_pos	2-C-methylerythritol 4-phosphate	C5 H13 O7 P	216.03923	8.95	Full match	No results	No results	77539.0089108	67788.2603135	69256.1328718	62289.283823	72544.5399341	60359.9746813	62269.9966748	54115.2205691	59768.4815715	50898.910107	53852.496595	71876.2083277	1.16156152395993	0.216065570816	0.039882230916263	0.861111111111111	0.180663636290738
Com_722_pos	Coenzyme Q2	C19 H26 O4	318.18583	15.206	No results	Invalid mass	No results	1689273.55809	1870922.66463	2007601.36433	1581187.10067	1548816.50324	1862631.18214	2150651.3957	2748785.54213	2537748.72508	2671268.49264	2657317.50237	2461926.07098	0.693501575951157	-0.528028933875	6.8202217499308e-05	1	0.43407403115723
Com_7240_pos	Levetiracetam	C8 H14 N2 O2	170.10521	6.268	Full match	No results	No results	87622.3637889	74171.8161835	68563.563657	70940.4155308	77717.9267083	79108.8592502	9159.33835911	13524.1977431	11326.1723	10153.3810897	9590.03266028	16451.733026	6.52554504892736	2.70609840843	6.08536641217791e-07	1	2.23906142498695
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	87604.3120746	62497.0568796	65812.4785421	72431.7536304	74014.934211	71941.2931932	78401.999266	71092.3373282	88194.5070049	72023.5395568	65134.1296258	82819.7750268	0.948948699303418	-0.0755979984324	0.437880309969351	0.611111111111111	0.0626911153232591
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	78137.3246259	62774.6874157	79977.3039881	84184.1115084	78674.9506587	69224.0824742	88211.0000189	73768.2262314	76246.2212781	66077.1090993	74300.7072374	73422.9623964	1.00209331749913	0.00301686225023	0.98753129627054	0.583333333333333	0.00553651571116024
Com_7248_pos	Pumiloside	C26 H28 N2 O9	512.18136	0.963	Full match	No results	No results	78963.8787156	82362.0498449	72480.3401221	63824.7013222	60291.7110439	82724.7166533	70322.9106517	51628.5277498	49042.0912955	68054.3393102	64349.1199741	63080.2525105	1.2023868000869	0.265901076415	0.0473081641730127	0.805555555555556	0.219989293233967
Com_7266_pos	simenepag	C23 H29 N O5 S	431.17765	7.995	Full match	No results	No results	67922.1316731	64273.493942	77232.9747663	85875.3837229	71717.3217862	64017.7538246	77534.5509488	62068.0498236	54226.6941164	58093.9622899	71948.0346259	68748.5076276	1.09785359866838	0.134685680429	0.218509567201933	0.666666666666667	0.112828319463198
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	72714.6965117	60117.9594662	69604.4829953	54713.3388436	71023.5058829	63859.1891224	52863.8031789	80422.8240383	68043.0719586	78757.4575019	58868.409619	63246.3993057	0.974717197701733	-0.0369443956716	0.81606792404991	0.5	0.0229555834614122
Com_7279_pos	2-Phenylpyrrolidine	C10 H13 N	147.10452	5.712	Full match	No results	No results	69418.5693154	80654.4533843	69553.2282814	70292.8593982	66114.633744	78855.9221659	57508.5847568	44516.0794186	53649.473357	52694.413274	60053.9781389	55805.0180427	1.3413100470001	0.423642758173	0.000321112761868603	1	0.349113166510876
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	70136.4212991	52078.4637257	44922.3851159	53289.6507077	56983.154442	53576.4924439	49095.0661492	65014.4676743	57939.4757398	51789.823167	50686.8574076	60312.2837699	0.988497701952526	-0.0166904828889	0.8411420953104	0.5	0.0182070871373585
Com_7283_pos	Acepromazine	C19 H22 N2 O S	326.14653	7.913	Full match	No results	No results	38378.005981	37553.8611476	36472.2317115	44103.4937063	31784.5279062	35204.5110174	87519.398409	77604.4204057	75707.8474375	67159.3538939	74024.7484955	74588.9039076	0.489475130033668	-1.03069253575	2.7179488174772e-07	1	0.846462189744149
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	71291.1632463	69750.2160978	73720.336416	70554.3523707	64713.702717	73920.000099	47419.5517836	49946.4559288	39773.9010583	47943.6710851	45673.004058	42588.2584421	1.55097044192555	0.633171192052	3.95090031578238e-06	1	0.520984539997661
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	10542.4356535	17701.8655789	4747.34296244	4099.25748607	3449.10601857	10106.4036986	3563.1556728	3055.52741935	4999.22125609	10339.7686486	9716.94085484	10332.3551988	1.20566688201708	0.26983135496	0.709203038092178	0.583333333333333	0.16841337035587
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	2186045.32693	1304164.87464	2129467.33537	2142696.98484	2159128.98898	1923876.49627	1916167.50289	1910574.37286	2078957.3662	2122772.40537	1985266.72058	1680334.55656	1.01293878390766	0.018546988728	0.996285271053672	0.75	0.000543051939421727
Com_7295_pos	1-{[4-(Difluoromethyl)benzyl]oxy}naphthalene	C18 H14 F2 O	284.09984	5.667	Full match	No results	No results	67214.7185175	66036.2408503	60875.403944	49858.1480645	53562.2962823	83801.4954001	48020.6066807	56803.4872715	63923.5070902	56165.6160046	52581.1364891	48328.5497626	1.17041588911599	0.227021260195	0.12843517836943	0.777777777777778	0.174870914366481
Com_7303_pos	3-Phenylcycloheptene	C13 H16	172.12502	11.59	Full match	No results	No results	64921.2283	76000.0765808	72426.5005845	56283.8636247	71045.3282553	65080.4102893	66257.3263469	60395.458517	64278.9829157	65648.9413616	67637.4516708	56367.405154	1.06613976965918	0.0923965861045	0.27051290001361	0.666666666666667	0.0724648986809421
Com_730_pos	DL-Citrulline	C6 H13 N3 O3	175.09532	1.012	Full match	No results	No results	2143237.66959	2348780.16465	2811377.50841	2356894.50938	2381663.96209	2240468.6598	2503512.12705	2195412.23254	2595300.65582	2477912.62712	2266760.19542	2237981.96601	1.00038822698209	0.000559984448296	0.979738733217731	0.527777777777778	0.00216848186410853
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	86301.0523409	77058.1281586	76094.5802082	76549.6138969	82519.9842943	70111.7043566	84815.1925516	71968.0277206	70328.8888013	63087.6952091	69938.3917646	68271.3610847	1.09389497842415	0.129474235955	0.0963168960052677	0.805555555555556	0.108338817281245
Com_731_pos	N-Butylbenzenesulfonamide	C10 H15 N O2 S	213.08176	10.896	Partial match	Full match	No results	2311760.7113	2426139.826	2385988.7043	2319025.39964	2287747.14217	2289516.87095	2399315.46473	2385836.91829	2411340.14502	2286101.9517	2287366.36571	2256762.24534	0.999533430838576	-0.000673274092099	0.982235830051628	0.388888888888889	0.00215403274590226
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	69086.4932538	87313.7982504	57802.9612335	59005.9157152	57349.1032396	65420.4797132	58292.1007351	37595.1964866	48892.040037	56459.3169591	71619.6160973	48923.5013895	1.23058167436909	0.299340413421	0.0813395944006234	0.805555555555556	0.255070528415384
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	58943.7618415	64539.0257954	38976.5943961	62180.9752613	67039.1955292	72940.825679	60546.1869095	75486.1276571	76680.9931939	61095.1617401	59290.1017812	56887.3581938	0.934957779099343	-0.097026877758	0.473719787475116	0.472222222222222	0.0928154975963561
Com_7325_pos	p-Toluenesulfonic acid	C7 H8 O3 S	172.01906	10.898	Full match	No results	No results	66687.1724143	66435.1368437	59886.7977683	69214.70386	58443.621195	67092.681754	63416.4112072	66674.8738312	64670.5345092	63456.6925188	68471.5822816	54016.3815344	1.01852775930998	0.0264853005523	0.672750193037001	0.611111111111111	0.0227376872762802
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	78654.1584838	78057.1783501	86693.6057204	76320.4060637	70199.0052887	83208.6545737	74136.1750118	79212.8694701	86706.805759	80810.2101544	63308.5003899	79507.7796633	1.02038177262209	0.0291090329999	0.679794435234298	0.527777777777778	0.0268826842957802
Com_7330_pos	Propentofylline	C15 H22 N4 O3	306.16807	7.285	Full match	No results	No results	71040.5262986	81182.1604212	70126.8417151	62505.0240264	58112.2994161	65861.6641617	74460.8317295	71541.809589	67779.4545444	65885.7990228	73566.220359	68212.6812822	0.970059612288464	-0.0438546880924	0.517923720131676	0.666666666666667	0.0414291388514382
Com_7338_pos	O(6)-Methyl-2'-deoxyguanosine	C11 H15 N5 O4	281.11129	5.035	Full match	No results	No results	12007.4917536	17972.4085539	22021.3696747	12806.6455947	13079.2166817	18905.1624712	52930.0168761	63887.5472285	86846.6652747	21385.0331174	61190.1220807	66290.7420777	0.274564604302591	-1.8647824435	0.000661154825323655	0.972222222222222	1.46502215839324
Com_733_pos	3,4-Diaminopyridine	C5 H7 N3	109.06383	0.936	Full match	No results	No results	1882776.6159	1716063.36835	1890834.82395	1747790.94988	1655167.10226	934446.023033	1269431.58928	2733888.33578	2496903.18551	2031462.82729	1963292.09851	1891345.92664	0.793381386819865	-0.333913543456	0.168210490505544	0.861111111111111	0.271147591882344
Com_7343_pos	pentobarbital	C11 H18 N2 O3	226.13108	7.429	Full match	No results	No results	63823.0423892	60295.7315628	75139.1582751	73173.9382261	66583.3467643	65490.540946	4633.10904184	5810.39948667	4420.62818377	4857.3205162	4774.39803639	4426.13577985	13.9860965152102	3.80592146097	6.4280489608652e-13	1	3.11947301215913
Com_7346_pos	Ketoconazole	C26 H28 Cl2 N4 O4	530.14824	0.944	Full match	No results	No results	68246.3954782	46163.0502388	85540.647302	77050.8998793	67072.1011398	82884.5281097	74615.202234	50498.7602239	65570.4748236	59385.7775653	61876.2546874	79807.9137238	1.08986048502389	0.124143464868	0.512294438378845	0.694444444444445	0.0917475300314834
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	52052.7963073	53794.646879	38838.1510398	35869.5023552	39933.6104857	52892.2517753	40161.8098998	44029.3310759	63113.5640327	54528.7159691	48132.512821	54083.6077207	0.899132942205199	-0.153393652251	0.301828585856548	0.75	0.129171189340696
Com_7355_pos	negamycin	C9 H20 N4 O4	248.14932	6.117	Full match	No results	No results	57608.2123464	48122.4445526	47081.0317445	51036.9967113	55232.108781	63387.908574	64754.6975776	84638.6359774	63029.7391369	64986.4555076	51422.7723205	62205.1057991	0.82464924710209	-0.278147475005	0.043689948335361	0.861111111111111	0.221579484283209
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	2072914.27899	2286490.1725	2220015.57409	2062089.22234	2637579.32322	2266684.30052	1317650.87167	2158309.53995	2064705.89088	1771352.52966	2065192.01754	2711736.53582	1.12050887804218	0.164154079689	0.246468794813554	0.722222222222222	0.157741005481227
Com_7379_pos	Lumichrome	C12 H10 N4 O2	242.07959	9.96	Full match	No results	No results	43919.7754071	38698.9959308	45972.5602382	81527.8399539	58631.6383144	44758.7273065	38437.8658274	37836.0661748	41087.9011222	28924.2633103	35467.2980411	34615.192891	1.44896050284518	0.535018269066	0.0251562255118026	0.972222222222222	0.40676160510278
Com_73_pos	2,5-Furandicarboxylic acid	C6 H4 O5	156.00568	2.061	Full match	Invalid mass	No results	48428858.3928	40200753.7869	39734154.1454	51059424.7711	49469605.5792	45681034.4472	43208087.281	54257263.6015	35136239.4623	51069365.7347	54818605.8333	52118041.5288	0.944826728106506	-0.0818783173228	0.568699405411352	0.722222222222222	0.0587365717232303
Com_7401_pos	1-oleoyl-sn-glycero-3-phosphoethanolamine	C23 H46 N O7 P	479.30009	14.697	Full match	No results	No results	15478.1554256	19625.0389794	14568.7150255	16018.1686596	14880.7001549	14086.7503673	65074.3914757	80151.5703317	79145.3423419	80807.3466555	67951.1260001	74668.3309527	0.211384387232694	-2.24205927112	5.5178404889776e-10	1	1.8397903616628
Com_740_pos	rescinnamine	C35 H42 N2 O9	634.29085	7.85	Full match	No results	No results	2600877.05158	2728029.20239	2666837.89295	2444771.66098	2572194.04544	2344507.71422	2413974.55233	2649733.5529	2416740.7339	2448425.45477	2487928.39255	2567708.48563	1.02487277637554	0.0354448304294	0.409848628296576	0.666666666666667	0.0282127952108617
Com_7428_pos	Kinetin	C10 H9 N5 O	215.08025	8.406	Full match	No results	No results	72427.5788496	81227.2205018	76301.1720619	75011.7111686	68042.5659815	70822.9073193	47896.0541091	33437.0568871	50182.4334946	45231.8089146	36748.8459331	38984.1763297	1.7578916963668	0.813846188839	0.000125918819355583	1	0.677416922913298
Com_742_pos	Aceturic acid	C4 H7 N O3	117.04228	1.01	Full match	No results	No results	1930906.01419	1927241.79723	2112919.13922	1967438.8585	1917992.77021	2017872.45337	1986962.44977	1916436.33498	2348874.59267	1975988.14827	1905256.55473	1983965.061	0.979937078858481	-0.0292389772239	0.618415333279327	0.5	0.0217094551070136
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	2447830.62773	2471069.49626	2460380.84889	2190114.13215	2395174.23717	2364121.98343	2556335.31837	2526769.45909	2570333.7751	2504892.80255	2491088.70711	2666259.01731	0.935557036108236	-0.096102485032	0.0133551855366939	1	0.0794204020201697
Com_7440_pos	Indole-3-acetic acid	C10 H9 N O2	175.06302	9.201	Full match	No results	No results	81345.6076034	61338.0533869	76562.870834	62845.4611834	75509.1683373	72760.6791933	73566.4593	75017.0397204	76862.5678986	74784.9643603	79396.9396529	80172.303021	0.935975607056954	-0.0954571634083	0.194800277386388	0.666666666666667	0.0838853885913186
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	77521.0802227	52633.3814123	65984.0782464	82753.1279321	59108.6680054	61395.2900702	77682.5398812	72620.889189	70488.938744	60052.6289434	66795.5358736	69675.041458	0.957058999680971	-0.0633202298172	0.517818073075624	0.638888888888889	0.0630200400605089
Com_7446_pos	Pivagabine	C9 H17 N O3	187.12033	14.39	Full match	No results	No results	14771.7635628	65008.7110033	31978.6122019	21821.1765146	29193.5300785	25146.2250112	18449.5426227	38022.1839924	31467.7653195	15492.5748241	81861.4415891	28608.7210595	0.878532303721219	-0.186832759637	0.801051037424621	0.555555555555556	0.101133083395734
Com_7451_pos	N1,N5,N10-Triferuloyl spermidine	C37 H43 N3 O9	673.3025	6.082	Full match	No results	No results	62743.3644993	57959.7898135	62195.730527	70644.3729895	62398.7887598	54397.9703626	71238.702952	76337.993875	70132.8080648	79900.1478689	67768.8377933	69957.8739449	0.850698556684979	-0.233280088497	0.00477619698021578	0.916666666666667	0.192982719592534
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	63055.6154332	63607.6159011	63633.0619731	69387.804069	76946.0196123	68487.2452023	68613.0509539	76358.0212095	79528.9191364	67313.4972882	81515.101387	61405.4175877	0.931874100354506	-0.10179304029	0.247258923591537	0.666666666666667	0.0805939905784404
Com_7463_pos	1-(2-Naphthyl)ethanethiol	C12 H12 S	188.06664	6.143	Full match	No results	No results	58949.6497102	63607.6159011	63633.0619731	64869.5079086	71935.5583412	68487.2452023	64145.2040631	76358.0212095	79528.9191364	62930.2728812	81515.101387	57406.9070969	0.927938115558978	-0.107899500044	0.332741737259494	0.611111111111111	0.0808741092499822
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	69045.0515823	65309.391401	75599.0886479	71092.7431626	62097.7673645	76388.3536326	77980.2405664	73643.1233096	68282.4039164	67052.4781811	61722.2030797	65379.3358282	1.01321695829762	0.0189431288736	0.785341181651094	0.555555555555556	0.0168343831950351
Com_7472_pos	N-[(Dihydroxyboryl)methyl]serinamide	C4 H11 B N2 O4	162.08084	9.168	Full match	Invalid mass	No results	59352.3195562	38390.9735897	69998.452679	57781.0855624	63950.3645934	44753.1244214	44405.2158873	49716.2886771	61749.0816951	48459.3959878	66407.3252029	55643.3818952	1.02403828202102	0.0342696491754	0.911144012574975	0.555555555555556	0.0160916452510716
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	58792.5487488	61336.1800808	68345.7896778	45645.1606613	58832.0892097	59579.6801778	54506.2007132	53150.6209146	50565.8755789	57700.2257427	59583.2859711	53661.7844325	1.07097729935773	0.0989279007687	0.3248345234905	0.75	0.0744521904470712
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	1993947.00099	1929522.14426	1811281.00006	1831576.70798	1876516.41936	1883005.59125	1601053.14152	1744842.53549	1636158.04304	1568881.24479	1753793.70627	1656487.4822	1.13699458877183	0.185225388117	0.000317981454634511	1	0.152137121581232
Com_7493_pos	(2-Aminoethyl)phosphinic acid	C2 H8 N O2 P	109.02873	12.23	Full match	Invalid mass	No results	54839.468682	53107.7153385	56638.4304173	59758.0285861	51560.3896094	71504.0976284	59491.3453805	66497.6776117	66205.6479218	64262.8305658	64788.6575907	56883.7345543	0.918753412832301	-0.122250390958	0.143832368385991	0.777777777777778	0.105384907658529
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	58246.0251187	53258.6218651	51420.7427017	46554.307014	41362.8964568	57502.3470417	66903.4084281	77462.4359262	54069.2493487	78980.4932839	69134.7734942	66288.717458	0.746888937300372	-0.421034365284	0.00367496866968585	0.944444444444444	0.344296384348108
Com_7516_pos	patellamide D	C38 H48 N8 O6 S2	776.3112	12.982	Full match	No results	No results	5539.78992535	5487.1309739	14212.4655013	11419.3451329	3749.14734769	5855.22804846	6500.93545139	17609.7667488	3472.56659806	20705.1316637	11758.0898804	8924.11805703	0.670765533366179	-0.576119535561	0.334209879423908	0.694444444444444	0.409010422448462
Com_752_pos	N-Acetyl-L-glutamic acid	C7 H11 N O5	189.06332	1.001	Full match	No results	No results	2134755.10157	2190507.43495	2429738.61837	1870660.02735	2217143.7364	2093283.72269	2231413.75852	2195424.83283	2252969.38067	1630681.59171	2062843.22253	2234490.43609	1.02603664512032	0.03708225803	0.652374615021904	0.555555555555556	0.0356484712927454
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	13742.547321	20487.1441628	12915.3115286	29437.752662	12903.2961022	11858.7295079	26921.4443403	24570.4878414	22903.3957443	24042.4121236	14796.5366275	24774.8573583	0.734333868499636	-0.445491954278	0.0729191538511125	0.805555555555556	0.4132975196036
Com_7548_pos	Dimethoxymethyl-benzene	C9 H12 O2	152.08359	1.487	Full match	No results	No results	67795.6290048	78993.5200979	59445.4939268	74828.6775946	73385.6308807	67387.5071749	82950.598958	56278.6087661	68662.5664204	73111.2535742	73452.4619696	65543.1173277	1.0043758518076	0.00629924744544	0.916902357710762	0.472222222222222	0.0129904300532478
Com_7565_pos	longipedumin A	C31 H32 O8	532.21219	8.541	Full match	No results	No results	79493.2482076	66845.5197401	66687.4466624	53713.8522575	28207.0254088	71601.8527931	60876.3479022	75887.875929	65977.2149685	58269.4971131	60070.9313576	80695.4761809	0.91231860393325	-0.132390358167	0.44065195005005	0.472222222222222	0.159014406848919
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	72128.4569816	66913.8873359	69412.3160931	61728.8589691	81241.7211163	71615.1542366	72927.5874698	67007.5766992	79215.7659844	53473.2215524	70485.6094455	76696.0450873	1.00770496369019	0.0110733077609	0.86407712661532	0.555555555555556	0.0154548083428026
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	72758.3014128	73075.1127301	76054.9052929	70819.0026327	74519.8352129	79233.6592292	3796.78081298	4444.96683599	4802.52044417	3675.89481128	3745.16305715	3790.21738255	18.4065477394812	4.20214716068	6.99512230396025e-10	1	3.44770021964952
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	7296.52082022	6941.74777013	7565.26237497	7190.9379187	8237.40174727	7699.42728004	10493.4044571	10549.6935541	9397.30885477	9084.16428858	9394.03316435	10956.123755	0.750421744811498	-0.414226461761	4.45784818721978e-05	1	0.338135985012356
Com_758_pos	N-Acetyl-5-aminosalicylic acid	C9 H9 N O4	195.05272	1.411	Partial match	Full match	No results	1992088.07918	1998833.10933	2100361.5227	2384751.48305	1951737.77462	933242.421454	1826360.03846	1375199.96635	2367653.82713	1576935.42805	1728556.8571	1784365.13645	1.06585406177493	0.0920099158016	0.813255230894318	0.722222222222222	0.0449003176452471
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	68539.3286347	68655.5896553	69407.1536768	69287.7159255	64365.8578	78869.8346403	66731.6511752	68956.9668894	58344.5783891	77329.0916286	59529.856554	63949.5410211	1.06150261119154	0.0861079201349	0.248064938397344	0.75	0.0737517795913359
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	1750270.44384	1820663.65549	1694530.00576	1824900.71732	1531280.13172	1741475.73751	2546301.90306	2054749.47591	2652273.81389	2301507.77389	1922152.34628	2593200.12597	0.736530498234608	-0.441182829313	0.00149744017286275	1	0.354820684177613
Com_762_pos	2-Pyrrolidone	C4 H7 N O	85.0526	1.698	Full match	No results	No results	2115302.27736	2463596.44074	2234081.96032	1895263.59158	1535255.33602	1551847.89063	1505750.25225	2452975.02041	2367213.99495	1314513.54109	1199628.49593	2289390.76198	1.05982992059774	0.0838327625266	0.595936159526702	0.583333333333333	0.10245370698017
Com_7630_pos	Dimethylsulfoniopropionate	C5 H10 O2 S	134.04048	0.999	Full match	No results	No results	31129.5828367	29509.4404351	29545.1309049	27910.7709104	26672.3847247	30082.3128392	71884.050671	73874.900084	61294.8190155	77242.6397921	47916.3220727	46396.2490879	0.461821117705689	-1.11459395012	0.000286037743518985	1	0.890572236409595
Com_763_pos	4-Acetamidobenzaldehyde	C9 H9 N O2	163.06299	1.425	Partial match	Full match	No results	1742110.43454	1792569.60738	1807072.00409	1946825.76318	1992355.8258	1670564.58135	1628358.07011	1776559.79291	1727798.3324	1856849.68974	1694079.14639	1783869.58493	1.04623672548764	0.065209318169	0.213831266116578	0.722222222222222	0.0522639932457951
Com_7648_pos	Candimine	C18 H19 N O6	345.12026	5.63	Full match	No results	No results	59522.0303734	64858.1427758	66911.0287819	56165.4371073	50249.6772049	58574.2113355	55572.8300504	57191.8204029	53428.5265972	61052.5221614	53546.0562314	49638.2029904	1.07823312773344	0.108669140857	0.185948448244682	0.75	0.0862777307899992
Com_764_pos	2-Octanone	C8 H16 O	128.11994	8.61	Full match	Invalid mass	No results	1304968.46051	1444060.63119	1320148.23686	1273903.9075	1243256.02208	1400151.48057	1389150.8517	1436100.81817	1623547.92562	1469410.53948	1527958.02013	1444456.11648	0.898304606599991	-0.15472336271	0.00777881807531937	0.916666666666667	0.12684501765744
Com_7650_pos	Rehmaionoside C	C19 H32 O8	388.2085	8.136	Full match	No results	No results	60665.9503684	62451.4393241	63059.2565367	64354.8605706	76309.1649421	75883.4715903	74348.1424026	79829.1575007	67218.8778129	71617.9967188	69161.9781765	69916.8433658	0.932031176347411	-0.101549881199	0.170786335964176	0.722222222222222	0.0866039703936912
Com_7660_pos	glyceraldehyde 3-phosphate	C3 H7 O6 P	169.99775	0.937	Full match	No results	No results	68285.1425978	62253.6302619	61367.2002878	60739.2453663	53663.8468709	60733.9746369	66817.2397418	69683.5498946	67178.7165785	66041.2850577	73474.8929852	74129.3317448	0.879513630736465	-0.185222158073	0.00767345431154636	0.916666666666667	0.15337986010268
Com_7665_pos	D-Ribulose 5-phosphate	C5 H11 O8 P	230.01855	0.932	Full match	No results	No results	55569.0125399	60870.2475908	45366.421886	49353.7863184	41831.1072798	61374.5639892	63532.8859274	79419.2005149	53852.5301772	65020.8818989	54608.5927181	51236.9394004	0.855017429737501	-0.225974264901	0.124900536592653	0.75	0.18382087398338
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	45231.0176933	70904.1939093	60337.0000393	45571.5183294	54440.5319502	60895.9136313	34870.6505059	46293.310943	56406.8155863	58340.3258314	34904.1853548	46845.0513005	1.21508234173354	0.281054083366	0.114617999422832	0.722222222222222	0.239077914965664
Com_767_pos	Trihexyphenidyl	C20 H31 N O	301.23692	14.605	No results	Invalid mass	No results	524144.110891	1726314.09369	867912.57083	644261.934336	987105.493853	869143.06975	339389.715511	1367368.45771	884205.990435	315829.255119	2216913.01935	1067291.18515	0.90758898892577	-0.139888988872	0.875726496633934	0.555555555555556	0.0807028969268258
Com_7689_pos	Myxochlin C	C27 H31 N3 O9	541.20553	7.272	Full match	No results	No results	60722.9825597	76096.2543523	64414.0725747	71519.4523222	62747.4691017	55866.4015869	69852.476058	61047.9156861	69281.8741043	50312.6910958	73798.7284351	66749.3444038	1.0008275373546	0.00119339031817	0.966243257191342	0.527777777777778	0.00797126122196382
Com_7711_pos	solandelactone A	C22 H36 O4	364.26026	14.691	Full match	Invalid mass	No results	68520.7219265	73927.9600831	78657.6719946	64760.0519888	61068.773505	67367.5528064	68170.987166	66751.1600255	80325.5157695	75040.7295273	72827.7299129	77091.6532279	0.94115269025478	-0.0874992937156	0.220298546378555	0.694444444444444	0.0732793434081397
Com_7716_pos	Tetralin	C10 H12	132.09358	0.536	Full match	No results	No results	64029.4265573	67587.4301835	69630.0734921	52654.6763507	63601.7923764	52965.2711272	68048.2100231	63449.2060199	80210.6151363	65986.1987248	51565.5283633	47028.6039081	0.984533956738248	-0.022487129113	0.950184292753724	0.472222222222222	0.00750148745623833
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	64957.6604373	63369.4462719	69256.8666717	77926.2362418	74095.2263858	69055.6742651	51728.8478285	57384.8762086	58858.3605367	43190.5113181	50601.11437	53207.8429646	1.32920292637518	0.410561374386	0.000556821796291209	1	0.339319546750601
Com_772_pos	Neosaxitoxin	C10 H17 N7 O5	315.12822	1.787	Partial match	Full match	No results	1716018.19692	2195360.80991	2172256.61599	2157622.90669	2315480.46555	2018434.37933	2354138.65622	1831876.59164	1880913.49339	1731853.49002	1712060.34103	1814271.47306	1.11037940315861	0.151052712189	0.129156833163966	0.722222222222222	0.125605683968979
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	55348.9888518	53346.041016	56741.2864621	56038.5165861	48071.6800081	69750.2328998	58650.8757486	77849.1502239	62383.1012806	52894.2063354	41411.7770183	47645.9097212	0.995486747510219	-0.00652598479648	0.92829640643835	0.472222222222222	0.0187970601379648
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	59045.2834516	65811.4716243	34231.0357589	63416.3936016	59240.7344538	56951.9234176	65324.4089676	71765.4424799	48686.6572225	50002.0737615	67276.4019476	59671.4752907	0.933752786097064	-0.0988874523189	0.518924323315531	0.638888888888889	0.093783191700842
Com_774_pos	3,4-dihydroxyphenylacetic acid	C8 H8 O4	168.04191	1.046	Full match	Invalid mass	No results	2185271.70533	1862519.19278	689469.196601	1612713.44939	813317.87311	2096644.55643	1945965.65893	2272290.41025	1842978.60485	2227775.59363	1792974.93338	1859409.87498	0.775448422457461	-0.366897268674	0.157091791022351	0.694444444444444	0.405908761504215
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	68339.2851425	69188.006866	67847.8693329	68451.7599248	65991.6580023	75914.2179562	68756.366417	77630.9124154	73891.9528634	67668.1564315	66048.0274135	68171.8429107	0.984758502470321	-0.0221581266695	0.65529695823688	0.527777777777778	0.0180639591552647
Com_775_pos	Phenacetin	C10 H13 N O2	179.09428	1.276	Full match	Full match	No results	1669587.82593	1643882.92442	1680794.77703	2019640.11919	1756063.5754	1289600.88195	1890535.99073	1815573.91773	1534386.00675	1340409.49481	2302699.77609	1586467.91427	0.960792728711216	-0.0577028621327	0.738709615560101	0.527777777777778	0.0405742999581625
Com_7763_pos	Coibamide A	C65 H110 N10 O16	1286.80903	15.304	Full match	No results	No results	50188.7260737	57147.3802695	44907.1982023	58274.1257785	53071.1086295	34016.070643	4988.54728927	4990.90022436	4833.42705491	4696.13258172	4669.5372646	4771.0663252	10.2800901977131	3.36178101771	7.06230352442154e-07	1	2.73567222622053
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	50288.4896925	63214.1502657	79414.9859909	64160.7037311	58869.9003054	55831.1568987	52584.9622163	71207.7819988	50270.9828652	57440.3878898	55619.7786431	46863.4416507	1.11315414577184	0.154653385979	0.248134393455525	0.75	0.125940574920217
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	22438.0531473	30876.511633	27449.2171205	29399.7868603	26449.2139111	33321.1179886	48603.4493194	48758.7919002	28296.9093833	38662.0118653	35424.5508728	77019.0513947	0.614001210822774	-0.703686594265	0.0235845723299529	0.916666666666667	0.524768419648286
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	25551.4216304	24326.9713525	34325.8939061	29777.0089132	21770.1044082	27726.994692	29248.0551247	39925.3958939	49347.6747008	30633.5665287	50784.9056809	42361.046878	0.674692364242842	-0.567698260502	0.00935249064819105	0.916666666666667	0.451904407611888
Com_778_pos	5'-Phosphoribosyl-N-formylglycinamide	C8 H15 N2 O9 P	314.0504	0.96	Full match	No results	No results	1328386.18315	1964497.66666	1610521.54964	1951819.04554	1756465.34532	1179814.06862	1269400.21712	2078931.71474	2027186.7447	2128114.55072	2061653.49547	2238634.52572	0.829512807889934	-0.269663837954	0.150257247288699	0.861111111111111	0.222275155585992
Com_7795_pos	Taprenepag isopropyl	C27 H28 N4 O5 S	520.17606	9.201	Full match	No results	No results	50165.6105673	49899.1112646	49632.3227483	48621.0116295	48897.3230742	45820.2091709	51715.8328652	51878.3194232	78888.4631186	54252.4118953	55255.8688098	58900.9339187	0.835116589716775	-0.259950470158	0.0478119259115354	1	0.200064786877139
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	52385101.852	53900926.1163	53812498.4108	53093728.3813	54640318.1087	50865783.9059	50477473.5498	52544203.028	55389812.078	50664310.7856	49870723.7733	52883621.4073	1.02202549134987	0.03143118041	0.276894080247727	0.722222222222222	0.0262390858040145
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	61043.123908	59328.3477629	57530.9713638	67816.6163897	59189.4926401	65642.5523504	78526.794224	66304.9849075	47939.1990833	63464.1987602	59629.6923212	68436.6692111	0.964219674618506	-0.0525662270854	0.71815255456569	0.666666666666667	0.0322087037724881
Com_7805_pos	Kynurenine	C10 H12 N2 O3	208.08431	3.586	Full match	No results	No results	24411.8915167	73821.9596218	78986.2920725	25234.4612237	48663.8389347	65391.9739203	32533.5766431	34310.922658	73179.9717704	65802.6443353	31315.4547574	41997.2796195	1.13387757976856	0.181264886669	0.768516421838666	0.555555555555556	0.0946933141772303
Com_7806_pos	20-hydroxy-leukotriene E4	C23 H37 N O6 S	455.23571	8.099	Full match	No results	No results	59181.2945846	42828.2667976	50250.1251212	49690.3185181	48847.2971707	45846.9792638	45760.5544185	50391.1973061	49217.8243919	44605.6779595	38884.9917242	44051.3088598	1.08696123850662	0.120300494173	0.190458219068848	0.694444444444445	0.0968144685771678
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	51264.142035	58904.6459186	72837.7545597	55330.901875	52531.4837258	49816.1918112	54629.1928215	50583.3330929	49672.7117182	52456.1798999	60136.3458547	62540.7841768	1.03232112994871	0.0458918278518	0.703114634452713	0.555555555555556	0.0320501146843896
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	262235.390543	306965.947505	275077.369073	299932.360549	318265.1449	261108.847759	344425.518798	264556.694158	268386.249973	288237.521196	248496.773571	259020.704702	1.03016011613314	0.0428685906109	0.593302975234499	0.638888888888889	0.0386680814812266
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	50935.3403105	43459.8994839	64145.6675198	52878.940127	46359.5252832	51933.1391612	37852.9380554	40489.9925526	42685.1705313	48233.404812	39451.9315087	51379.6139095	1.19077580217861	0.2519018099	0.0399612000410502	0.861111111111111	0.204645746864309
Com_7859_pos	Cyclododecyne	C12 H20	164.15597	13.959	Full match	No results	No results	41945.5023275	47559.316355	52115.303982	49280.2365495	38707.0307441	54152.0146703	12095.6316618	13991.3490975	11989.123365	11787.2650138	10712.3724387	11284.2001255	3.94878423091342	1.98140853835	5.93887356583115e-09	1	1.61911465487505
Com_7860_pos	Luciduline	C13 H21 N O	207.16179	10.783	Full match	No results	No results	75730.8327217	68708.3219248	77694.074639	67137.9645864	63725.7472453	69564.6864804	49674.6092492	41286.4364206	37903.1435995	41329.7868442	42575.0768008	25214.565639	1.77559123676809	0.828299493533	0.000934490789636135	1	0.699657796188741
Com_788_pos	4-Methylene-L-glutamic acid	C6 H9 N O4	159.05281	1.308	Full match	No results	No results	1757297.36025	1681398.65581	1542715.78585	1410115.56383	1349867.82168	1593074.00146	1678110.26356	1600578.65415	1702610.40828	2181089.69837	1642135.59558	1574722.04591	0.899339758403898	-0.153061845484	0.137002722863477	0.722222222222222	0.123338695292106
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	33763.1383115	30347.3470965	34659.05129	53944.5643256	40418.2288378	20607.8052972	47926.7187382	35172.9147231	31653.862692	35828.1396088	74635.0074185	56713.8994254	0.758130471366855	-0.399481942802	0.179953327116355	0.75	0.319815702737117
Com_789_pos	3,4,5-Trihydroxy-1-cyclohexenecarboxylic acid	C7 H10 O5	174.05246	1.091	Full match	Invalid mass	No results	2010098.31806	2202656.24776	1933663.22778	2426098.60033	2178680.91875	2244530.39749	660570.836437	292776.243015	750126.220486	2329504.72675	621848.952027	1468345.59751	2.12238468676021	1.08568617151	0.0219493067704868	0.861111111111111	1.14368139351129
Com_78_pos	Glutaric anhydride	C5 H6 O3	114.03153	1.089	Full match	Invalid mass	No results	45012544.5557	46230515.0168	46800004.0932	41399587.6105	43641099.5388	40908723.5705	49528864.1035	53340973.2623	51619851.256	52544335.8242	47777150.2296	43025782.221	0.886365738947401	-0.174025977496	0.0151052567715045	0.888888888888889	0.141056443051752
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	31389.7629208	29903.8101421	27808.9167606	39814.6586765	32949.7082835	22525.4549974	32462.0772954	31470.4660916	33918.5689193	33375.0880969	24326.3470559	27517.727739	1.007221470451	0.010380941727	0.995042485885864	0.555555555555556	0.00174064798473355
Com_7909_pos	Perphenazine	C21 H26 Cl N3 O S	403.1465	7.385	Full match	No results	No results	51194.8313387	42410.5455107	48791.0940473	51672.9337721	49690.2846419	41702.8204796	45366.309606	43516.6031032	29345.0274618	39552.8693279	45354.1644688	31292.9589956	1.21769836120591	0.284156804273	0.0481397517801563	0.833333333333333	0.246081861286494
Com_7918_pos	Bis(pinacolato)diboron	C12 H24 B2 O4	254.18707	11.924	Full match	No results	No results	61665.7201211	58981.0296975	63194.8027929	59691.9789274	53416.4443142	63369.4515739	41423.6183927	32962.1494811	51629.439015	43192.9579562	40312.5644232	38179.8098126	1.45465742127216	0.540679431605	0.000719638582859841	1	0.451772584130346
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	63482.9150415	64048.8410572	57423.5333258	63980.0189693	55088.1323038	60346.7892235	56696.5245954	58102.4202286	60826.7200427	49038.6597608	56930.1020565	53186.750885	1.08838326146936	0.122186674287	0.0612800084068729	0.805555555555556	0.101038522364087
Com_793_pos	2-((4-Nitrophenoxy)methyl)oxirane	C9 H9 N O4	195.05269	1.019	Full match	No results	No results	1887225.4324	1839834.15666	2207841.81674	1445090.38605	1857975.92449	1824228.90537	1575104.97056	1752867.83923	2154122.10981	1983436.82018	1764330.13201	1871739.73124	0.996450513833135	-0.00512993580425	0.932928611241993	0.527777777777778	0.00739461604515452
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	62625.4152647	70435.1284708	61229.6341337	56643.2923145	61674.116607	52917.2771912	63898.7561539	74852.1113754	69144.9458663	55186.4383009	54118.1252192	68706.8986295	0.947183137362455	-0.0782846978944	0.461015838468192	0.638888888888889	0.060931654653411
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	58677.9108239	51942.5209723	53374.6245718	53938.3430898	50097.0975665	47659.6716686	46230.0898941	49011.88729	44663.6502917	27890.4510673	39879.5340539	60062.8117428	1.17909922519094	0.237685131097	0.134925159006966	0.805555555555556	0.22325098923777
Com_797_pos	E3040	C16 H17 N3 O S	299.11059	0.982	Full match	No results	No results	2071962.50235	1913249.76366	2033420.46719	2080114.8505	2030188.44462	2073947.30085	2135569.15823	2084655.86053	2333630.75144	2010542.59547	1901373.54166	1871922.21621	0.989073258501944	-0.0158507126661	0.816279174861751	0.472222222222222	0.0106162578881638
Com_7987_pos	Zeaxanthin	C40 H56 O2	568.4261	15.472	Full match	No results	No results	67697.1238114	44341.0591811	37692.1754318	54992.583199	31625.4643563	43540.2460049	65807.0332117	53102.4620152	67042.4722743	71618.1788983	56963.6005896	51320.0903355	0.765028608231248	-0.386414396518	0.0487778535206707	0.805555555555556	0.343892588966626
Com_7991_pos	Varespladib methyl	C22 H22 N2 O5	394.15468	13.929	Full match	No results	No results	43597.2202441	48301.0261458	36493.1488471	43839.9831245	33886.3374872	51840.4812593	9934.1129909	9242.20451665	8738.56335609	8372.73312019	8137.30745881	8280.99857481	4.89429265294287	2.29110036957	9.59805816465056e-08	1	1.86694387187578
Com_7992_pos	Daidzin	C21 H20 O9	416.10939	9.948	Full match	No results	No results	46407.6611387	56411.1694768	53371.4814532	62661.4827744	57623.8567593	61041.8610055	46564.110407	43301.1997541	45223.9475296	43512.0494156	43149.0471669	36600.7387492	1.30642959028873	0.385629373048	0.00092229852774311	0.972222222222222	0.313642349207048
Com_7995_pos	Ilepcimide	C15 H17 N O3	259.11979	6.313	Full match	No results	No results	63218.3181257	60451.5051237	59274.2199407	59388.478845	55948.7633975	62811.587477	70471.2737825	63678.8032643	64544.2017436	66941.6220797	68644.7851753	71935.5127361	0.888917955494504	-0.169877826185	0.00139601022247586	1	0.13901486789571
Com_79_pos	Furfural	C5 H4 O2	96.02099	1.389	Full match	No results	No results	43613135.2283	24268434.8483	28118256.3218	43752714.9974	27118497.1088	41244826.0541	47836794.1555	28310121.8304	48204539.9062	49804193.9527	49486406.441	52126411.8655	0.754676072844258	-0.406070560889	0.0719669453820323	0.916666666666667	0.345295888430906
Com_8003_pos	Cinnamaldehyde	C9 H8 O	132.05722	6.232	Full match	No results	No results	70455.5130053	75538.9506191	64071.7653761	64953.8056872	65402.5898291	70195.0850767	72035.3004598	66225.0258977	73247.613956	59611.024622	58205.2144116	73619.5317537	1.01904483996471	0.027217534302	0.677040070010535	0.5	0.0257403351871833
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	45810.9844367	45857.8877529	49050.822187	49167.6694051	45577.8325471	57015.8546757	45241.760621	43274.3596718	54529.002794	40664.8916883	50239.4014909	54945.5826289	1.01241299476736	0.0177979303073	0.805829417019694	0.416666666666667	0.0190570761879249
Com_800_pos	oleoyl-lysophosphatidylcholine	C26 H52 N O7 P	521.34714	14.829	Full match	Invalid mass	No results	184410.642732	197765.49807	152432.994685	157069.665375	150031.892534	175042.49674	2008967.84626	2149600.20144	2414257.14142	2195389.08094	1589323.90825	2362527.80721	0.0799330122417156	-3.64506473216	7.47421480870849e-11	1	2.9814602206079
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	8473.85275939	7975.53883193	7052.39726632	6709.62709898	7332.73484627	8600.68324795	56150.629236	63580.2765285	63662.9584334	65511.9757092	67143.672946	73447.257927	0.11847295667797	-3.07737031609	4.55417712862002e-12	1	2.52220371058897
Com_802_pos	L-3-hydroxykynurenine	C10 H12 N2 O4	224.07955	5.597	Full match	Invalid mass	No results	1159351.17978	1804268.94159	1590831.70119	1539399.0162	1519577.26536	1849886.10536	2052025.03685	2016619.68054	1362464.05025	1826736.20502	1826514.44629	1398179.28645	0.90276930764921	-0.14757072427	0.339480545886519	0.666666666666667	0.118819895288604
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	48607.184033	59474.3853167	50365.4090998	73092.3989746	42861.9887276	66772.1717855	11477.3155103	11685.1026715	13010.6552899	10966.1306794	11404.9605202	13654.9311666	4.72545443925221	2.24045307764	9.07687954430451e-07	1	1.81845880706205
Com_8039_pos	Coenzyme B	C11 H22 N O7 P S	343.08413	1.275	Full match	No results	No results	45493.2677149	73131.2042422	75177.2337619	58583.1676123	57285.7731247	62398.3227703	52801.0858808	41114.4751322	46739.2430946	54304.0075605	50259.5801578	40338.9703923	1.30295701828901	0.381789493327	0.0200394740115017	0.888888888888889	0.304340749749737
Com_8044_pos	trimetozine	C14 H19 N O5	281.12521	7.61	Full match	No results	No results	55673.980959	62333.7214779	65827.7542875	50703.7452047	53759.3816825	45919.3560711	46572.360612	59222.8034837	55305.6047091	69339.2685895	57558.5125944	72804.4163925	0.926317050646385	-0.110422025475	0.412542270627188	0.666666666666667	0.0865077459970736
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	2007467.38435	1941063.3817	2010782.16328	1845984.31606	1966912.71771	1796423.87684	2018679.94866	2099828.9612	2268489.18866	1799046.85879	1830926.77772	1753972.02176	0.98281277006924	-0.0250114915667	0.768421964374444	0.444444444444444	0.0175567617137433
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	61028.1061828	63717.127584	74803.1189821	69832.0929639	69476.3106671	66640.1450108	8709.0269681	10071.9203388	11023.2000825	10055.8687477	9019.78350556	10885.5561821	6.7848153130665	2.76230954511	1.27886204443677e-11	1	2.26472732323703
Com_805_pos	L-(+)-Leucine	C6 H13 N O2	131.09444	1.032	Full match	No results	No results	2184626.48989	2301517.8876	2203307.30603	2188239.59063	2288238.392	2084793.30933	2201941.60342	2203887.83271	2246435.11398	2189653.92014	2139568.46409	2330739.59713	0.995379919666736	-0.00668081184011	0.803666505262236	0.583333333333333	0.0057095361425009
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	70597.1759475	74765.3657498	53248.184283	51822.4802389	56432.6860039	48974.047432	57440.3184168	56765.1383696	55442.2606894	53454.3673719	45883.0331272	47223.1391632	1.1253341164323	0.170353407269	0.218417641975084	0.611111111111111	0.128790088420421
Com_8068_pos	Neostanox	C60 H78 O Sn2	1054.41367	5.787	Full match	No results	No results	41460.3990315	44040.3797905	46102.4755631	38029.0379583	42766.8518594	61049.2023844	41465.9995286	45580.0296316	43792.8005799	43619.2887327	27087.5743592	34709.8370592	1.15742622707341	0.210920240805	0.18511593904273	0.666666666666667	0.177540510750247
Com_8069_pos	Butoctamide semisuccinate	C16 H29 N O5	315.20325	11.853	Full match	No results	No results	73610.2092002	64110.2353809	64080.2149946	68452.3881375	59699.2546003	56110.97682	10399.1692027	9709.22741059	11040.7516469	9983.54823876	10265.6585587	10403.9256696	6.24674809069427	2.64310535228	1.13156447256503e-09	1	2.16153406641238
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	52191.7767582	67146.0027699	60494.0071314	61412.4195687	57103.8293284	70099.7829532	62300.9050904	54775.8642105	57679.4222972	66441.4200099	53607.4059582	70009.7344957	1.00995866101183	0.014296242706	0.874989995323012	0.527777777777778	0.0126812915316468
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	52733.7592506	60452.0310123	35550.6319437	52154.5824556	57496.9076242	61232.1564147	55753.6312411	56392.4026162	74048.1215296	61729.9678554	59906.9109227	65366.2967686	0.856437177354753	-0.223580671395	0.114809126125551	0.777777777777778	0.196141176197644
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	58354.2452664	56910.5931957	36148.367913	47486.7348022	40951.5191372	52304.3600519	73741.8303139	66009.5970222	61772.8030476	60581.4564711	53280.6005907	53287.6157011	0.792450504016897	-0.335607266688	0.0301693956483246	0.888888888888889	0.284348557084496
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	2016138.34072	2151050.69998	2216167.46035	2030878.56853	1821307.68847	2191233.23577	1985651.24606	2165637.79837	2229635.37723	1880184.54043	1918635.691	1812674.36945	1.03621929574539	0.051329353801	0.437966069063936	0.638888888888889	0.0434422106555301
Com_8112_pos	Dipropyl phthalate	C14 H18 O4	250.11976	8.342	Full match	No results	No results	72609.6404766	61982.6406027	63318.1928109	48915.5353351	56420.7257129	62499.9516741	54312.5243041	58310.0774743	60275.8239601	53476.745362	56514.8548428	57997.3699717	1.07292522690836	0.101549536926	0.3023802889625	0.722222222222222	0.0757575835449504
Com_8116_pos	menaquinol-7	C46 H66 O2	650.50669	10.29	Full match	No results	No results	47300.0420478	57158.1057219	40295.9990731	56791.1530788	40280.5377735	38891.5603072	40264.1455224	43574.3282826	73546.0852644	51830.0267796	35082.1986191	55563.2431921	0.93616144903584	-0.0951707385429	0.711884651865762	0.5	0.058536841183486
Com_8119_pos	diclobutrazol	C15 H19 Cl2 N3 O	327.09108	8.442	Full match	No results	No results	66183.5584856	43377.727436	63656.57575	43774.79905	55818.5104379	48898.6250021	63047.5573401	71902.4126754	55682.5476308	51515.3960255	52835.3644412	55074.2830846	0.919019703676681	-0.121832301826	0.34110042114507	0.611111111111111	0.108688619465612
Com_811_pos	Tri-2,5-cyclohexadien-1-yl(octyl)silane	C26 H38 Si	378.27315	15.148	Full match	No results	No results	486590.748798	442966.49879	376112.08833	438391.628398	435254.586293	477910.255519	1688659.18687	1857552.43961	2351431.57396	2084901.98941	2005231.69119	2301953.67391	0.216215139481454	-2.20946055012	1.54317344530382e-09	1	1.80615925152054
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	62143.1784324	52004.5214596	51070.9710359	57182.135773	57134.7646115	46866.4533947	59073.3895952	60025.0435162	63002.1055238	52875.2240288	67157.1036057	68072.144118	0.881679111704277	-0.181674414374	0.0478395280086801	0.861111111111111	0.149561138403546
Com_814_pos	noradrenaline	C8 H11 N O3	169.07353	1.08	Full match	No results	No results	1563388.57847	2178370.20068	2337093.1377	1231007.56674	1358587.99155	1836382.25293	1038173.95334	1905539.20375	1319592.64635	1350155.66078	1036494.68703	2096188.24604	1.20108121372029	0.264333705307	0.256383812681271	0.722222222222222	0.228898050669562
Com_8155_pos	rolitetracycline	C27 H33 N3 O8	527.22558	7.621	Full match	No results	No results	56503.1264413	46357.5057631	46292.8699387	64013.2381343	50217.0491906	50566.421753	44295.2741028	47655.4346181	72888.9567229	65565.9958948	59788.0332147	34286.4804002	0.967548206191614	-0.0475945523889	0.950947870267455	0.527777777777778	0.0110965301942016
Com_816_pos	3,5-di-tert-Butyl-4-hydroxybenzaldehyde	C15 H22 O2	234.16119	13.102	Partial match	Full match	No results	1765003.80001	425046.87889	1828442.3305	1760695.24853	1840675.43882	1783505.1223	1971319.25819	1832321.05542	1976648.04183	1864995.43524	1880486.45995	1926552.93673	0.821088321138942	-0.284390679686	0.26600002473859	0.972222222222222	0.355742198080634
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	60353.1022113	48312.7348655	54857.3247422	60843.2021351	56489.1197872	50748.5936021	34503.0564204	31587.6034444	30457.0025367	26718.3208994	28134.8891682	36842.1433348	1.76157439853622	0.816865407068	5.72190286416912e-06	1	0.672212587180464
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	53147.6303984	72433.6040004	39882.6598493	54782.6783918	52788.8907234	49313.9703109	49678.5985441	52632.3137864	53140.6791858	56158.0962245	49363.8741702	47087.887241	1.04638030679116	0.0654072942265	0.716896667550312	0.583333333333333	0.0378057453336859
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	32474.5404252	45413.1901275	47933.0209133	40778.1057257	47921.0406291	51203.6418203	34062.1272813	50300.4392717	63034.0411537	68076.5239422	53028.0311157	55102.4502065	0.821138976791433	-0.284301677806	0.156486235285116	0.833333333333333	0.218851773332648
Com_8197_pos	N(2)-phenylacetyl-L-glutamine	C13 H16 N2 O4	264.11159	11.177	Full match	No results	No results	58380.5435693	55632.9498957	48709.4878765	57153.4589099	43832.6793594	68812.8555452	56906.717218	56050.6226751	66704.4594734	58458.0697589	55950.0326223	51558.9600154	0.962078147813698	-0.0557740087047	0.546094637931285	0.583333333333333	0.0540273376378826
Com_819_pos	N-NITROSOMETHYLVINYLAMINE	C3 H6 N2 O	86.04788	0.986	Full match	No results	No results	1881869.82887	1888815.07182	2013938.5444	1735453.97189	1734208.72939	1714645.61893	1973787.62402	1697002.82294	1776512.8587	1930266.38992	1672717.81364	1814337.72264	1.00960056432818	0.0137846218448	0.804007854223217	0.555555555555556	0.0118123571093301
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	22456315.7397	26619922.5419	30849691.6206	42977311.271	26702830.1844	22411008.4244	19886742.5711	19525207.0927	24845784.2213	13808050.386	21798890.8518	40450315.3694	1.22593515616879	0.293882672057	0.217939941721039	0.805555555555556	0.275338173776996
Com_8206_pos	Bibenzyl	C14 H14	182.10916	11.478	Full match	No results	No results	57289.6121535	58793.9474057	61149.4285465	57377.0015924	46685.2446149	59561.2899165	44776.6913629	59198.3907623	60864.6938266	60573.6894473	62774.4675891	64600.8278713	0.96617739011603	-0.0496400027768	0.654458324737093	0.722222222222222	0.0369051525066814
Com_8210_pos	Prenyl caffeate	C14 H16 O4	248.104	9.389	Full match	No results	No results	69949.2373691	55359.7828894	59594.6497166	64574.0013455	51392.020508	40706.1130271	59076.5645114	58672.5586626	55115.9719656	51568.029383	53175.0313974	69786.2514667	0.983250730560774	-0.0243687417883	0.774796710561303	0.527777777777778	0.0314023501844999
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	55120.6310191	68575.4325882	64446.9770353	60975.8121226	61196.224307	66162.1861004	62032.1032949	61964.5779177	68660.0384993	62109.495721	61299.0951426	49647.1234734	1.02943522867002	0.0418530594833	0.576245021049559	0.5	0.037039310998556
Com_8245_pos	Trimethylolpropane diallyl ether	C12 H22 O3	214.15627	10.415	Full match	No results	No results	60493.3064803	60781.1427334	46182.448731	43384.7604999	49704.5498066	47724.4409558	57252.7876429	51430.7153572	47790.3989017	45676.2995092	55896.5279565	50668.5146578	0.998559854665733	-0.00207918805801	0.922694433074285	0.555555555555556	0.00839146672630335
Com_8253_pos	norhaman	C11 H8 N2	168.06847	7.277	Full match	No results	No results	58842.4680245	57604.8036154	64550.9716973	69311.1907918	60409.2633289	67126.1687078	47186.6144346	48006.7788221	48980.3145579	44769.789402	46412.3063673	50359.513703	1.32245225686059	0.403215639138	5.34918503738498e-05	1	0.328395597953263
Com_8255_pos	amonafide	C16 H17 N3 O2	283.1309	8.928	Full match	No results	No results	41189.6062206	32447.5711053	44637.6516407	49992.8095792	40077.7384025	53926.1850083	18530.9142278	16041.4114358	16124.3596663	15866.0762691	14019.4254635	17786.3813502	2.66621306163829	1.41479207326	3.60806962501955e-06	1	1.14807701679605
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	1954101.65328	2039849.26479	1780139.36453	2137101.19751	1921098.73761	1915065.13717	1999239.7299	1930061.58572	1942295.44011	2005551.94003	1793958.02818	1992200.60136	1.00720619179842	0.0103590571622	0.841507932563133	0.527777777777778	0.00782116778878227
Com_8284_pos	12-Methyl-11-tridecen-1-yne	C14 H24	192.18722	14.135	Full match	No results	No results	62248.7244124	55726.9838012	56538.2798311	54997.4391519	63601.1925707	62826.2338232	57313.7941126	61373.22653	43047.2194011	54767.7973895	60593.3004743	63075.9690324	1.04635178314256	0.0653679667592	0.446330892211939	0.611111111111111	0.0605626844472521
Com_8298_pos	Itaconic acid	C5 H6 O4	130.02641	2.362	Full match	No results	No results	62961.0285723	59854.2752192	62690.3270137	57300.0024666	64123.6767736	65484.8950568	53993.2644664	56735.4495319	57684.1652115	55626.9631563	51256.8960686	54175.2297399	1.13033654172619	0.176752378652	0.000972584919043803	0.972222222222222	0.144494915617693
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	2121584.22814	2129213.87481	1552757.91909	1829641.4679	2100412.7463	1869545.67628	1619767.29853	1402168.71774	1472401.04358	1912398.77767	1434588.12256	1709222.97628	1.21492056840698	0.28086199341	0.0199992715598203	0.861111111111111	0.230535783782308
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	50241.7214723	49569.210037	50266.3347813	52081.8872879	68319.3168591	43970.3521564	52984.1587291	47873.2519396	61232.6869311	47517.8208899	50571.3061845	51972.2729814	1.0073596473368	0.0105788460024	0.982388690445326	0.555555555555556	0.00190858485118887
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	51878.9724229	47709.9975803	52477.1673987	55107.0032768	58948.2459791	50940.537227	55217.9438332	47689.2198327	57183.7674768	50944.7937696	57151.5602825	55209.292217	0.980412119455013	-0.0285397765643	0.64482352309766	0.611111111111111	0.0234314203958165
Com_8389_pos	Posaconazole	C37 H42 F2 N8 O4	700.32927	7.522	Full match	No results	No results	57473.9544031	50368.3774994	32819.3684606	53017.7423472	51052.9205685	30446.0722803	13307.5776632	18214.3455612	16002.3677362	24336.5931549	17345.5858078	15578.6326708	2.62612173626477	1.39293379522	6.0718132226817e-05	1	1.12814852946397
Com_8399_pos	DMACA Reagent	C11 H13 N O	175.09932	8.078	Full match	No results	No results	68482.8568335	47516.1022016	50668.0701533	48659.6044659	54604.9643613	52367.0923698	55097.9192477	48174.9350334	68495.8744434	54554.2979712	53114.5341857	49837.7106026	0.978812313882067	-0.0308958436286	0.767266866709688	0.611111111111111	0.0271077312049711
Com_8420_pos	Diethyl (1-ethoxy-2-oxopentyl)malonate	C14 H24 O6	288.15609	9.556	Full match	No results	No results	62466.1659303	48616.56066	60405.4370483	60451.8637173	65290.6717199	53432.125349	40702.6054921	61419.2080428	63066.0139055	62189.8558428	58744.1234879	57893.7799853	1.01932248980657	0.027610558706	0.767975596787076	0.527777777777778	0.0292700396961553
Com_8421_pos	tinoridine	C17 H20 N2 O2 S	316.1235	0.932	Full match	No results	No results	48548.6641298	42984.5181392	56981.350311	59074.244716	47761.1636541	41802.5742602	57216.9751872	54107.707863	44491.8742102	46844.0257742	48661.9771096	55249.6033078	0.969274287216312	-0.0450231146839	0.630490798725069	0.583333333333333	0.0424356370998779
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	28586.9454589	39340.4947049	53691.4942305	53379.3247333	47047.8198001	46716.2963455	43819.0463574	40818.632615	42088.6373311	46647.6930426	40494.5743535	41343.6763206	1.05309351224713	0.0746335500058	0.766618093507973	0.666666666666667	0.0372835240654203
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	59407.6276785	56368.1216551	55322.59996	47804.2288521	56668.275018	44321.8721324	48974.5942073	54516.3947596	45787.1844254	46437.5927529	47407.4202067	55880.9016875	1.06986070790426	0.0974229750404	0.291191110825916	0.722222222222222	0.0770972760201476
Com_8453_pos	lytophilippine A	C34 H57 Cl O12	692.35137	6.644	Full match	No results	No results	52582.3627912	57998.8167938	43745.9703089	49805.3348953	43804.6731262	62995.0523391	42665.1356417	54463.6753568	41536.8578248	41690.5794691	43730.2773906	35684.3631367	1.19694786304677	0.25936031238	0.054807910857806	0.888888888888889	0.211154286475647
Com_8454_pos	Eribaxaban	C24 H22 Cl F N4 O4	484.1317	5.565	Full match	No results	No results	67747.7500033	49442.9428484	60499.5417983	48535.3424347	57351.8723551	63192.0487468	63310.8583289	54761.5780963	58248.9843886	53516.0822561	41360.8330129	47271.4765624	1.08886143809469	0.122820377111	0.317772126525137	0.666666666666667	0.103004586240912
Com_8459_pos	Tubulysin B	C42 H63 N5 O10 S	829.43344	9.694	Full match	No results	No results	49572.5087902	66978.5735208	59244.5287563	45732.4456805	53874.9168666	65439.5856136	4541.85429379	4399.69056085	4372.93351026	4296.69339034	4456.379477	4720.52936551	12.7236648398254	3.66944236965	6.03992008735235e-08	1	2.99501887759486
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	48981.5042112	52617.4309032	68548.9767678	32450.4549204	46865.2263231	45500.4404105	55136.4413941	46798.8778692	59058.3543973	48783.9651752	33085.4610125	45448.0120258	1.02307549514431	0.0329126088678	0.910000165928005	0.527777777777778	0.0180912029908131
Com_8464_pos	Hoveyda-Grubbs II	C31 H38 Cl2 N2 O Ru	626.14361	8.209	Full match	No results	No results	51202.7467658	53184.8158302	50974.5451118	57173.8093244	45650.0493955	52462.6121607	64403.1427309	66596.4636012	58901.3583901	64485.1601401	54535.7946897	62714.1318201	0.835894627126375	-0.258607007251	0.0017780488741684	0.972222222222222	0.211839217712497
Com_8466_pos	cryptobeilic acid C	C22 H20 O5	364.13225	11.581	Full match	No results	No results	45507.6104585	25602.7940864	52427.7807927	38078.507115	48381.1158247	36926.2353733	37706.2316974	33854.8695418	30081.5560879	30416.1752921	38604.6446843	33623.2006445	1.20871339301652	0.273472197033	0.185749446185178	0.75	0.198679904700913
Com_8467_pos	2-Carbethoxycyclopentanone	C8 H12 O3	156.07831	0.596	Full match	No results	No results	48593.9527074	52954.2570016	46518.8287309	50244.5754217	50620.2852877	50799.1415095	48853.5658529	48758.4142796	48341.3546705	52350.8554702	65900.7735714	46851.8967368	0.963589229630136	-0.053509826722	0.591908670889102	0.527777777777778	0.0366212871602372
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	50774.7566156	35531.1339218	30738.0633956	23531.7838298	37544.8839235	22447.5810874	31460.2962644	36913.8198916	25550.2738702	38895.7425998	40658.9996414	45540.0509904	0.915756326867579	-0.126964331485	0.482526143952526	0.666666666666667	0.131922570236303
Com_8472_pos	lenperone	C22 H23 F2 N O2	371.16795	8.189	Full match	No results	No results	44892.7562388	56402.5820281	61087.3803376	58732.3063023	65302.2078857	58301.5616713	25594.7221575	21854.2924573	20889.7848942	20554.9985975	23865.3489887	21909.7560111	2.55975051784374	1.35600320702	1.77443722580533e-07	1	1.10662728216104
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	44592.8204342	57285.4939951	43200.33693	41466.5561317	52578.5949854	43161.3657991	42790.3456007	61127.0634095	47612.9698532	41242.1817858	59881.2122836	41429.9096985	0.959880418218946	-0.0590734086247	0.71701405254362	0.472222222222222	0.0412868469243442
Com_848_pos	2-Oxoisovalerate	C5 H7 O3	115.04029	1.089	Full match	No results	No results	1631625.06764	1330950.98152	1266852.56503	1367177.06428	1921408.00402	1508162.4632	1820289.60066	1467650.42014	2034326.76926	1443964.46011	1369864.55224	1429119.60863	0.943645883319277	-0.083682525793	0.542813686923649	0.638888888888889	0.0676305218560782
Com_8505_pos	17-Propyl-5alpha-androst-2-en-17beta-ol	C22 H36 O	316.2754	15.469	Full match	No results	No results	62278.0980472	51001.064004	25586.0019686	55107.8729482	47479.1210772	41297.4195962	15363.1816562	40604.0164893	24778.8314772	22546.2171677	31129.9687464	53151.4491773	1.5074055202385	0.592067581061	0.0703586248265754	0.833333333333333	0.536383709889948
Com_8511_pos	Solasodine	C27 H43 N O2	413.32793	10.353	Full match	No results	No results	44202.1679962	52513.5638693	55733.7994308	58884.9435908	49550.860376	49980.4811573	49566.069292	48931.8449459	48277.7014816	51969.0428541	48576.8406563	41371.1828937	1.07680532160946	0.106757444928	0.194527455271603	0.777777777777778	0.0854541523576349
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	59276.9050534	49785.505947	55783.188831	51309.3034464	49300.2445182	42697.718302	50229.3069918	60547.389329	41022.1697149	52220.7021088	63948.3948887	60862.8759258	0.937116686115993	-0.0936993970565	0.489410246088811	0.694444444444444	0.0699162066918115
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	51522.4405142	63089.9508315	46911.8210164	50565.3915182	43287.3556041	58619.4028296	35025.4007604	36024.4826513	47422.6592374	38942.3169448	28993.1130921	27803.801158	1.46582214730488	0.551710067478	0.00322466550938425	0.944444444444444	0.461568733241107
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	944365.59839	990840.057841	912630.927491	899988.256054	876460.771908	892304.871727	1020006.45976	994808.503708	1011346.2093	935534.917342	984455.253613	932182.186905	0.938461632819539	-0.0916303304092	0.0251756440719265	0.861111111111111	0.0753434821488957
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	66887.3333572	63274.6058357	52480.5704108	61118.2274744	54413.5285618	52305.4176298	49202.7117363	54486.5835766	39034.7598282	42621.3560232	50177.199978	48640.9934982	1.23337287937735	0.302609028372	0.00936845219526805	0.916666666666667	0.249510855259443
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	58828.2950675	57743.6073736	53468.7067064	65737.7043506	39357.9813913	63671.4080664	43455.1304824	53301.2975666	66097.0582623	40617.0675744	56102.2965456	49200.4935535	1.09726992163054	0.133918463478	0.397111467203854	0.666666666666667	0.110124172773759
Com_8556_pos	TMP269	C25 H21 F3 N4 O3 S	514.12891	6.439	Full match	No results	No results	45811.5416938	47607.3336235	42052.5490657	47938.2057442	42334.5790671	52908.5435503	58772.9978884	57632.0273259	67202.9725603	50534.681341	55312.2555824	53779.0734338	0.811844823481474	-0.300724098743	0.00294125962269846	0.972222222222222	0.245384920177382
Com_8560_pos	N-3-oxo-dodecanoyl-L-Homoserine lactone	C16 H27 N O4	297.19292	12.618	Full match	No results	No results	65811.0850729	64920.5937888	60240.4262273	41760.3844778	65821.733234	59602.9632627	16641.2964023	16649.3206557	16842.9203577	16202.5471734	14941.0009033	14965.3168047	3.72140737881698	1.89584832952	2.38764960973072e-06	1	1.54063540042089
Com_8561_pos	fominoben	C21 H24 Cl N3 O3	401.1519	1.283	Full match	No results	No results	17111.0881326	21423.9952393	22249.7902751	17751.297099	55506.2755054	22852.8281809	23025.1866324	17014.3990841	61590.3156589	24544.7520598	16524.9561534	65280.5844246	0.754376036510199	-0.40664424676	0.516276544425203	0.611111111111111	0.245762853694082
Com_8572_pos	aureobasidin	C23 H44 O8	448.30358	9.998	Full match	No results	No results	59655.0662827	57935.3594939	37508.9818715	53465.1977272	41920.2636912	52875.6689991	59780.4916888	62953.6548603	61107.0941961	49187.4802239	55520.597243	55604.957358	0.88146671304047	-0.182022005022	0.148178071211863	0.777777777777778	0.161753272904059
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	1912638.22665	1981534.55291	1887603.34771	1908628.8746	2107259.38904	2012695.66192	2080714.50326	1998532.88544	2036301.96737	1933738.16517	1669112.17278	1756651.31275	1.02922070201363	0.0415523812205	0.45756632695408	0.472222222222222	0.0369520663392115
Com_8587_pos	Diethyl (5-methyl-3-oxo-2-hexanyl)malonate	C14 H24 O5	272.16249	6.622	Full match	No results	No results	55547.6459982	51218.1866732	44619.8657866	55639.9394724	49429.4754932	54902.702753	47536.8344964	57137.8585676	58623.5931963	62909.0798915	35385.9874388	47874.6012962	1.00610680769998	0.00878346892048	0.832793085654507	0.444444444444444	0.0243504379650613
Com_8599_pos	IN00216	C14 H13 N O4	259.08361	6.36	Full match	No results	No results	44270.1512261	44368.1069839	45959.5743441	48322.9357211	65255.0018719	39809.2408317	47470.9311372	44731.6180071	56147.9248063	44699.1571298	47117.8401242	46201.2301845	1.00564415587967	0.0081199021961	0.960920805201767	0.638888888888889	0.00465285593467207
Com_8601_pos	2-Isocapryloyl-3R-hydroxymethyl-gamma-butyrolactone	C13 H22 O4	242.15086	10.558	Full match	No results	No results	52108.4905573	42839.451672	48459.8231683	52884.6986557	44964.548193	41680.6469532	34374.4294182	31123.052358	32503.115459	33260.8844763	28600.3494129	28694.1873062	1.50054960618315	0.585491013312	2.10848624127961e-05	1	0.477543946833081
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	2052084.20825	1698501.22379	1850845.57965	1787250.1312	1833245.05456	1700041.00728	1588566.31979	1602087.78519	1557983.16134	1446017.95811	1406596.39491	1633992.63728	1.18263977662539	0.242010706294	0.00134584398234739	1	0.197588653649439
Com_8614_pos	Ethyl acetate	C4 H8 O2	88.05231	1.608	Full match	No results	No results	45646.0281779	56062.0981159	57919.1164381	58286.0107659	51972.9281786	43318.0438489	45921.977938	37373.3073576	50499.8529254	62511.3748941	43306.1411181	44684.503797	1.10167905896558	0.139703999339	0.268394745577564	0.694444444444444	0.122218923589843
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	41700.6947032	25467.7367468	60236.9330062	56726.9981835	62806.0567498	62803.0883131	3999.66994079	3889.2762407	4193.95102248	3974.42261687	4021.99121899	4112.68191178	12.8034721373373	3.67846319855	1.15266810993297e-05	1	2.95858591398286
Com_862_pos	9,10-Dihydroxystearic acid	C18 H36 O4	316.25986	13.559	Full match	No results	No results	1776437.42297	2125800.40822	1971077.94179	1942620.33524	1829378.19176	1925827.79099	1174651.76819	1277998.19279	1311069.08789	1135934.42553	1134303.88044	1190922.05983	1.6015688881222	0.679485853945	1.17067207095433e-07	1	0.556540263989959
Com_8656_pos	Digotab	C43 H66 O15	822.4417	10.683	Full match	No results	No results	41654.2974639	47051.4309586	45782.5708853	47480.4756562	64511.7515561	48334.1380699	12438.0112435	16817.1104817	17110.5211526	22745.536165	16251.8647019	17992.2911012	2.85243780622994	1.51219543073	1.63080162006179e-06	1	1.24577783687602
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	54520.9305187	51380.7688128	46844.7780653	40173.1738196	48092.5555209	45575.2605886	50664.1531916	41206.7718653	49474.9539677	52138.3982512	42181.135304	43513.3324828	1.02653755844357	0.0377864130179	0.673710537470015	0.555555555555556	0.0321738091314845
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	48396.5210425	49649.7149316	41002.6668463	33618.4368373	50216.6906902	37723.2645492	28283.8110525	44243.1077658	44403.8886989	50407.8401024	41838.7718042	61184.2567205	0.963920991368637	-0.0530131953533	0.862199033588459	0.416666666666667	0.028845387367722
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	268819.662938	238345.645784	235974.089469	242355.247549	246110.906091	241193.600186	253259.29447	272672.923541	283143.459884	272613.869651	233744.495493	260366.661963	0.934635418896535	-0.0975243843504	0.0816798627736354	0.777777777777778	0.0787461197307086
Com_8675_pos	N-Phenyl-L-glutamine	C11 H14 N2 O3	222.09978	6.159	Full match	No results	No results	46402.5825245	41949.5120417	39654.7476589	47295.8991855	48633.088255	39595.8833073	23430.4917667	19659.3069942	17104.9748833	17307.9940267	4216.20721654	23671.7310826	2.50052137470087	1.3222289374	0.0108494972587365	1	1.23048738798427
Com_869_pos	9,12-Octadecadienal	C18 H32 O	264.24437	14.272	Full match	Invalid mass	No results	1713984.99807	1811706.20239	1656333.35307	1697249.51248	1607179.22019	1827114.9756	114213.313227	141942.076346	106064.400329	106107.022378	99427.5399041	124301.610191	14.9027951820607	3.89751104417	1.83324539108243e-09	1	3.20002936031615
Com_8700_pos	Demethylalangiside	C24 H29 N O10	491.17807	8.028	Full match	No results	No results	64409.1092706	50269.1344729	57846.3347308	52588.7834773	56460.8193253	47532.8399174	47438.0885367	55008.4800579	58874.6283267	57841.3633382	57106.0385156	54241.4070178	0.995755091906418	-0.00613714289458	0.904586670733607	0.527777777777778	0.00842190208271541
Com_8701_pos	Homotrypanothione	C28 H51 N9 O10 S2	737.32219	12.988	Full match	No results	No results	16849.4519999	30624.9583161	14776.4310182	14694.2287506	30986.7239619	24207.3895407	3668.57301827	11099.3682852	30047.8121502	2193.6496118	8558.66150193	3422.80299036	2.23999390173433	1.16349480463	0.0303072310926696	0.888888888888889	1.37482209907793
Com_870_pos	IN00107	C21 H26 O12	470.14126	5.584	Full match	Invalid mass	No results	811338.903669	1454706.84626	1195625.86126	1187663.3476	1166995.168	1500145.45391	1686268.59644	1617308.54696	986352.933671	1426923.55486	1459943.0434	1005269.9143	0.894208755275965	-0.161316423385	0.426885565739161	0.638888888888889	0.128712723116116
Com_8712_pos	N-feruloylglycine	C12 H13 N O5	251.07848	1.121	Full match	No results	No results	26031.8384696	26187.8833889	40956.0837583	30381.2057264	24515.0891385	30926.4762115	35044.2667391	30553.5091816	28501.1115261	28461.1736465	31271.6571146	26924.8587461	0.990274211370758	-0.0141000256471	0.808552452827503	0.638888888888889	0.0277106796051986
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	49037.2294907	42358.736157	42822.3450569	52446.3295591	47984.4359066	29353.7955211	55139.9744039	50588.5871873	47629.7948757	44892.6539485	45104.9928188	42421.9863891	0.923804076162048	-0.114341182987	0.355288127863892	0.611111111111111	0.108770417466267
Com_8742_pos	2alpha-(Hydroxymethyl)-5alpha-androstane-3beta,17beta-diol	C20 H34 O3	322.24995	14.597	Full match	No results	No results	41458.2915698	40546.1618469	38428.2080456	37452.9955762	19506.8749399	40164.5986834	39927.4975368	45382.0258537	44481.4603119	44922.636317	49511.5794124	62867.470994	0.757794096028754	-0.400122195029	0.0600738444178353	0.916666666666667	0.351131629341978
Com_8745_pos	2-(Pentafluorophenyl)-3,4-pentadien-2-ol	C11 H7 F5 O	250.04191	0.87	Full match	No results	No results	41111.95711	42284.351004	28251.9177855	42405.4146191	49010.5367045	45749.0376674	38821.7206408	44486.2925361	37234.1191457	60945.4031037	60593.8283401	37775.1323376	0.889074287552133	-0.16962412487	0.39717626646344	0.472222222222222	0.129752261756823
Com_8752_pos	Osthol	C15 H16 O3	244.10906	8.893	Full match	No results	No results	50938.9354732	52190.6256817	48849.1551862	49686.921381	49290.3242475	47204.1863222	50323.5254852	55286.9352646	47777.3617345	37499.3513405	43639.9667596	62698.6495188	1.00314359729105	0.00452813862334	0.838375216454416	0.527777777777778	0.0210590694782392
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	50883.9973818	45793.2554888	51307.1246504	50448.2213514	50643.3537099	49491.8480306	58232.3650308	63059.2826121	54717.2993866	56815.2253515	44718.6640691	55837.7789504	0.895576367732784	-0.159111635706	0.0762934506244432	0.833333333333333	0.124979932074958
Com_8761_pos	tetrahydropteroyltri-L-glutamic acid	C29 H37 N9 O12	703.2554	7.03	Full match	No results	No results	63714.8610022	61843.6725184	49065.3002042	40199.2177099	41520.368547	40708.3191217	51103.47795	48155.7996312	34090.5054501	43566.3405166	47045.8245664	50289.0075038	1.08313839211212	0.115217587229	0.527046472148771	0.472222222222222	0.0825257796011296
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	41382.9179612	20299.6710679	28869.8093904	50504.2739328	29851.8464022	20627.2210115	31755.386818	41735.9544143	62062.1963756	39136.1442287	27933.1055754	47326.9972793	0.766296878401219	-0.384024666158	0.160341151872777	0.722222222222222	0.340839946434327
Com_8796_pos	Ethyl 2-methylacetoacetate	C7 H12 O3	144.07799	9.542	Full match	No results	No results	53668.7935571	43353.2059752	55265.1355841	56849.0791819	62654.9483098	51110.2232503	39406.6537689	61148.0865171	63084.8671286	51313.4633867	57432.6465022	55630.1129123	0.984407934354768	-0.0226718088831	0.906108305875653	0.611111111111111	0.014011129458171
Com_8816_pos	Diphenyl 1-phenyl-2-propanyl phosphate	C21 H21 O4 P	368.1193	14.843	Full match	Invalid mass	No results	33528.2513811	31423.978564	25916.3839528	26877.3232322	27537.0444041	37151.356011	44036.3257171	46314.0945558	63753.0089449	48334.1090026	49800.0832459	59714.2868806	0.584815584273738	-0.773946337881	7.7347205639212e-05	1	0.633176534117563
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	61091.9394843	61099.2525303	56110.1622377	53222.8583708	62468.1136978	52907.8316062	54262.1571107	50532.7591837	59022.1356621	35418.5828385	44604.7840023	39148.4961262	1.22584362719959	0.293774955658	0.0421328899847838	0.861111111111111	0.256916128267707
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	43165.4195665	42617.2762553	42831.8173052	28493.2923109	37949.8008873	41803.6057804	41463.1972209	32456.1693843	34499.5754223	24377.7573899	27438.1218374	35440.5073215	1.21048071736463	0.275580097772	0.0846509567094449	0.861111111111111	0.231437326101055
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	55095.5859902	56932.6882296	49091.5860967	53600.7733671	41201.1362296	49516.6397485	51973.8179978	58835.4957187	63143.9528336	54047.4746979	40725.196252	50912.8840654	0.955573569461448	-0.0655611445404	0.603354643304394	0.611111111111111	0.0495143813486221
Com_886_pos	5-methyldeoxycytidine	C10 H15 N3 O4	241.10522	1.08	Full match	No results	No results	1780257.82278	1907149.19463	1904941.11239	259891.167253	1897970.35671	1778195.66207	391162.902196	1758655.43962	1778046.91189	1751873.17714	1705799.86624	1799516.15534	1.03738147282473	0.0529465091474	0.953586186230469	0.777777777777778	0.0314613447209488
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	39289.1857921	63070.6870702	30247.2284806	53127.8784291	36884.2122591	43292.6749152	34516.6422545	43326.9402697	33598.4006164	35216.9981939	28460.7006597	25664.2995397	1.324367934707	0.405303986069	0.0731891200206339	0.805555555555556	0.313831428236404
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	41782.2485096	41901.8221149	47543.0206714	42287.3007165	35375.0281352	45724.7440408	43266.5566689	45820.5398344	39906.2250496	41183.2131174	43577.8916788	43935.4996818	0.988064097460561	-0.0173234598699	0.75103546471964	0.527777777777778	0.0188557419627104
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	43563.764048	57882.8275317	49139.0888923	47170.4248375	42304.3771096	48080.3717016	47369.6832407	39267.6561373	49500.1844902	51032.5949035	51254.8979032	54532.8215603	0.983557415143702	-0.0239188226323	0.803079003431755	0.638888888888889	0.0207083788574556
Com_8894_pos	4-(Heptyloxy)benzoic acid	C14 H20 O3	236.14069	8.008	Full match	No results	No results	54842.0620094	52272.6599901	50944.5028037	47170.1835694	47614.543381	51239.0545936	60248.0522353	55702.0781013	57903.4648641	53621.6314347	51120.6378848	59499.5397507	0.899399999248592	-0.152965212086	0.0129076201731781	0.888888888888889	0.124938491198868
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	32385.3727524	35139.5654115	26317.4228076	41561.0146371	33993.6519788	33395.5576126	35732.9749747	35563.039724	33955.0419842	38771.0879094	49692.6471351	32406.6436266	0.896830434861348	-0.157092856576	0.242547359893611	0.722222222222222	0.127206843251612
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	34894.0361395	52149.6484026	48442.1817189	40109.0447442	18485.7418008	42191.680877	43607.1139954	43298.6205798	27323.8291251	36802.7658344	26701.7090486	28761.9107104	1.14419839464719	0.194337225331	0.56831962309761	0.638888888888889	0.126065293924808
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	61711.9859875	62024.8826853	55356.865762	53740.4237569	53840.4026223	29854.0026476	40264.0039866	42915.5623034	35415.9390574	32398.8049905	25224.8663599	31936.3778896	1.52063471997667	0.604673636975	0.0152987061826682	0.861111111111111	0.480392875062614
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	56133.8566079	43791.7185524	32955.7085262	46504.5851626	48982.4779791	47976.7990602	53712.4227495	59304.7997439	41516.0939238	58080.2056641	51104.9615038	56219.8851594	0.863744936166399	-0.211322747377	0.125011458060929	0.805555555555556	0.180168081428362
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	47145.7880157	46575.362551	36974.8841765	39002.094056	44978.8569329	39083.5333618	48538.5108752	46211.5280583	50390.5421702	42685.9906758	45863.3859905	41648.6524198	0.921630711068726	-0.117739303055	0.14329472573683	0.722222222222222	0.0993044532661952
Com_8929_pos	Phthalic acid	C8 H6 O4	166.02608	1.568	Full match	No results	No results	40711.5066307	55415.5140936	45295.3545847	55396.9800722	60930.1548441	44812.8485792	43475.0395404	38815.8762088	52485.6162687	41628.9954432	57150.2621919	50189.034543	1.06631851228237	0.0926384394611	0.492327175489724	0.638888888888889	0.0747598899196776
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	1750081.90896	1879751.31125	1856720.86652	1884878.43125	1857526.56659	1745037.50788	1804502.41271	1733649.12232	1746285.44977	1719503.26643	1677884.2257	1766520.78651	1.05030952899779	0.0708145565991	0.0218933571336958	0.861111111111111	0.0577023086171516
Com_8943_pos	Succinic acid	C4 H6 O4	118.02634	4.668	Full match	No results	No results	61330.7503932	55784.2660463	58613.3701766	59632.719225	54117.5806182	54720.7790336	37910.5259281	30549.1381625	29673.1976456	32344.8300754	29746.3586966	33872.5123512	1.77334137411919	0.82647028657	1.64422452929112e-06	1	0.680291393309232
Com_8958_pos	Adenylthiomethylpentose	C11 H15 N5 O3 S	297.08846	6.397	Full match	No results	No results	5173.05166987	5161.3557201	5134.18894844	4892.96215026	5257.63437656	4939.20149231	56869.4697638	47906.5299541	43649.0519268	58200.1269703	42889.6143744	49053.8902904	0.102349630315724	-3.28842220349	4.17701372018811e-08	1	2.68592476957639
Com_896_pos	ammodendrine	C12 H20 N2 O	208.15708	6.889	Full match	No results	No results	1570697.02647	1669227.18053	1594518.37652	1468814.3849	1461124.0861	1587223.54991	1499741.84121	1529804.19395	1549887.15165	1452026.24522	1514931.30777	1648265.61769	1.01706950655227	0.0244182763751	0.556801216661755	0.638888888888889	0.0196270602212094
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	54899.7907577	45594.8086551	48735.1568212	41027.3206245	49942.3632157	41793.283634	53821.723394	50372.9895086	58536.7561167	46277.6244806	59365.8995259	55402.2764849	0.870946636045063	-0.199343769027	0.0419079404908112	0.861111111111111	0.165108648368282
Com_8975_pos	tretoquinol	C19 H23 N O5	345.15623	9.383	Full match	No results	No results	58817.673656	58091.4031264	39049.5374666	48290.3442178	50075.7078993	58800.8625117	51335.4931251	28785.9941433	52160.7666413	44575.2022906	47907.7148978	43774.5725783	1.16603048990442	0.221605513289	0.180206308100883	0.75	0.191490822091042
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	28644.2033597	24345.9102693	57721.0558927	32909.2572171	32215.4526839	33848.0739203	37701.2987614	35667.2560519	48569.6135026	34042.3764524	36607.464809	40258.3302574	0.900525013585598	-0.151161744936	0.328218971175956	0.833333333333333	0.162119820845756
Com_897_pos	Phenylglyoxylic acid	C8 H6 O3	150.0314	1.087	Full match	No results	No results	667018.833376	1169591.30728	413586.936654	973403.331647	1147145.14758	1153182.88019	989870.440287	1175536.62682	936866.60728	991305.319133	778168.86408	1187754.234	0.911614247049202	-0.133504623129	0.452610366171148	0.388888888888889	0.172895173052064
Com_898_pos	Cyclo(phenylalanyl-prolyl)	C14 H16 N2 O2	244.12037	9.012	Not the top hit	Full match	No results	1627182.75743	1619254.34386	1661769.8671	1618436.46861	1585394.69388	1590491.8399	57523.3070231	46870.9151793	42814.8018561	49548.8193022	33978.3816222	49176.4969971	34.6626973656212	5.11531202072	5.26560320381534e-08	1	4.20509583657631
Com_8999_pos	Glutathionylspermine	C20 H41 N7 O5 S	491.28966	15.379	Full match	No results	No results	54843.538684	57255.9219495	59768.6308552	50087.481283	49956.5685204	58508.207582	4007.72491019	4137.67824408	5194.75583358	3670.02765562	3754.35275533	3914.33893354	13.3887911932005	3.74295380773	4.10675073035164e-11	1	3.07127161162191
Com_89_pos	Ascorbyl glucoside	C12 H18 O11	338.08365	1.238	Full match	Invalid mass	No results	33366166.3105	36179384.9688	21638662.2173	33223623.4643	34732643.3703	31261508.5524	44594424.5035	47342892.8986	44105103.0516	43389460.3595	41902106.1644	39757461.2088	0.72925402270421	-0.455506655561	0.00651303895034014	1	0.387286035701427
Com_8_pos	D-(+)-Proline	C5 H9 N O2	98.03659	1.08	No match	Invalid mass	Invalid mass	242440486.494	24851424.4038	242589569.866	251373659.74	218029731.553	233612434.793	245794695.368	252617975.355	240288029.834	223844493.457	211225222.792	225973986.999	0.866513417415863	-0.206706006103	0.387372397438971	0.472222222222222	0.422243153982371
Com_9007_pos	4-(4-Methoxyphenyl)cyclohexanone	C13 H16 O2	204.11458	10.746	Full match	No results	No results	55706.2834182	55807.9125918	47227.5029703	49532.999439	46331.8928143	56350.876056	56208.6664859	43983.2842635	58913.6447648	48603.845139	39558.5887066	56037.3761764	1.02522890002528	0.0359460522317	0.681217849715179	0.5	0.0377502606183931
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	1127178.74134	1721875.81007	1602794.24318	207373.67964	1570867.87166	1597897.24088	270011.971201	484723.916008	502946.637166	512414.082796	388704.458403	234622.464078	3.2706236442441	1.70956575581	0.0253140137654626	0.833333333333333	1.23422774975895
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	54654.7210032	45697.6956874	43255.0227645	34547.491558	29808.9079108	40350.6416318	54245.8935603	45786.2728159	61072.435475	48361.4192336	34203.5576363	49161.3747447	0.847978936709984	-0.237899665336	0.184518977266929	0.75	0.199098517653653
Com_9017_pos	Streptamine 4-phosphate	C6 H15 N2 O7 P	258.06084	6.119	Full match	No results	No results	51945.6637545	48183.8683473	61143.8188213	55050.0879459	45674.7927956	53736.4838998	48992.9736579	50402.2829739	40992.7745327	45830.6386473	46361.7480292	53822.5093348	1.10241441551537	0.140666658409	0.119373418543783	0.722222222222222	0.114364864013317
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	37554.4348182	46752.4881103	41621.6139167	40464.5877675	38408.6700747	41310.3188896	52684.1517265	54201.1657523	52873.2187788	57464.7955076	49279.1622621	53034.0117258	0.770215950747006	-0.376665094025	8.00272379271417e-05	1	0.310309367157101
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	44622.8986329	36530.8828073	42202.2983887	43010.8359593	47215.0650343	50736.1518166	57102.4282982	56140.6665464	49589.5432476	57197.581347	53160.606557	52879.9431813	0.810615846694359	-0.302909716044	0.00362213229680787	0.972222222222222	0.25264676060006
Com_904_pos	Vanillyl mandelic acid	C9 H10 O5	198.05241	1.084	Full match	No results	No results	1360764.24448	1528539.20036	1421711.51709	1575355.07765	1216135.51655	1428616.39283	1178661.16446	1444020.46063	1554254.16523	1288741.76476	1441417.02079	1510917.92202	1.0134365981398	0.0192558348231	0.805623626032574	0.5	0.0178243388797094
Com_9055_pos	7-Anilino-7-oxoheptanoic acid	C13 H17 N O3	235.12016	8.623	Full match	No results	No results	50139.7731018	56475.2653429	50625.2816285	56233.9434921	56603.2701111	51029.8577757	56940.3655249	50795.0285664	59613.4327305	48777.5094639	52713.7549976	58866.6828528	0.979861927781636	-0.029349621311	0.659741997542941	0.638888888888889	0.0225112105911382
Com_905_pos	isopentenyl diphosphate	C5 H12 O7 P2	246.00695	0.871	Full match	No results	No results	1394768.76746	1407563.17684	1218294.21979	1472287.40489	1065135.19237	1282416.32162	1847402.28457	1923883.23431	1614848.59868	1584756.39955	1521463.2504	1682587.96022	0.770566091951387	-0.376009391955	0.00184639415376664	1	0.310681410416975
Com_9060_pos	VIRILON	C27 H40 O3	412.29634	10.997	Full match	No results	No results	51991.4565356	46735.9697505	53309.9467888	58360.3433105	51458.7933605	47542.0916882	38962.3940454	36984.4090356	53684.4542424	48806.2205424	42946.962413	51018.0462902	1.13581415988921	0.183726802678	0.0940722039305002	0.75	0.158584941605733
Com_9061_pos	Trabodenoson	C15 H20 N6 O6	380.14554	14.855	Full match	No results	No results	24303.5129254	32102.7420339	20267.4495406	21204.0155471	33881.4090005	36691.1316819	28573.0044916	40606.3029975	53260.1081442	57021.9977157	34191.0237713	48805.270004	0.641818686046899	-0.639762301723	0.0156428194736376	0.888888888888889	0.521525598219452
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	42632.0293157	50262.5094927	48997.6018083	38603.9809211	32399.5212915	57513.8001013	45933.7011893	40067.4295522	35503.9686364	35109.0692663	26864.5957903	57516.936163	1.12205090074294	0.166138123882	0.374757711035121	0.638888888888889	0.149053035200707
Com_9099_pos	Myristoleic acid	C14 H26 O2	226.19287	12.261	Full match	No results	No results	37621.210669	39170.950476	48117.4816497	49144.5681115	44023.6154562	45413.5529006	44799.7670826	58730.62915	48685.6855097	44718.1171245	49895.326249	57559.5474577	0.86564007385441	-0.208160806198	0.0545041486425395	0.805555555555556	0.169645174643553
Com_9123_pos	Ulobetasol	C22 H27 Cl F2 O4	428.15699	7.967	Full match	No results	No results	44677.8257963	39365.231223	47251.6592552	58212.2895636	47463.4068349	49318.5063336	43023.6966636	49959.9417706	49423.2772141	49716.5307593	47027.0325067	54058.9631784	0.976397338923649	-0.0344597316885	0.652351231700592	0.638888888888889	0.0336301735241723
Com_9132_pos	Dicyclohexylamine	C12 H23 N	181.1827	8.238	Full match	No results	No results	47128.9908034	43809.6483804	44941.7065942	49549.8065144	47570.5600065	44652.2725682	37979.4286543	48669.8129661	57382.2171638	46614.6469329	49482.3347443	56844.4896985	0.934943749646146	-0.0970485261948	0.397668154446194	0.694444444444444	0.0696370070854273
Com_913_pos	petroformynic acid B	C47 H68 O4	696.51219	8.855	Full match	No results	No results	945116.348446	858315.46637	779419.336625	996352.640982	736017.520606	1048900.07704	780978.288781	885095.819488	765672.332035	785544.815465	671244.776068	846257.624487	1.13291555650043	0.180040331804	0.116448896384273	0.722222222222222	0.14229409296644
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	19719.4476693	30745.2551569	23227.1306119	23508.6198116	17237.1615006	23260.1025948	20601.0185809	19285.3362128	22607.196765	14796.8256769	29613.392419	17831.9766481	1.10391544867134	0.14262967714	0.413556339649377	0.694444444444445	0.126129475943295
Com_9149_pos	Enzalutamide	C21 H16 F4 N4 O2 S	464.09285	7.506	Full match	No results	No results	41383.556246	43388.7280461	47141.0344228	50356.1190333	45770.2101822	48840.1153022	55033.7244024	46327.5930402	52140.9166392	36762.9455996	55899.2832061	52951.2106954	0.9256611661838	-0.111443896351	0.36224228229296	0.75	0.0828809554001692
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	32053.2162298	37666.8784544	39696.0137691	57825.6175532	44380.7079496	40974.6390277	29184.3605932	45022.3406615	36949.9623229	26844.4715812	51835.7127062	36382.2422925	1.11660369957255	0.159117241229	0.378847207264418	0.666666666666667	0.142792670724059
Com_915_pos	tert-Butyl (2-oxooxetan-3-yl)carbamate	C8 H13 N O4	187.08406	4.67	Full match	No results	No results	918288.950231	856310.556008	750778.305803	754772.646111	780778.122482	793716.266738	84738.9633526	88727.747439	83930.101091	105355.923983	82247.9155526	80082.8610617	9.24547187635954	3.20874695471	3.04702172185319e-12	1	2.63042786769739
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	47260.0343375	47553.1160935	53787.0258798	43049.4634628	32658.3331305	35006.6118808	35326.8814463	37784.5269718	47889.9188774	41350.0473463	32122.0043899	30706.9275617	1.15158642737411	0.203622690475	0.215123703920597	0.694444444444444	0.162527743488745
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	43622.1637137	42617.5732759	49414.9725315	37016.1197764	37353.2420513	46345.9824885	40086.7998849	53726.8945655	53368.779628	41159.2212727	44222.8180793	46902.7248833	0.917352800937355	-0.124451414201	0.250200467971228	0.694444444444444	0.101252426847833
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	35619.5778303	39170.0477518	40264.334817	31557.5602414	44215.5269276	37027.8173384	48010.8906461	51040.9716961	44679.2607348	53958.6656177	49742.756373	55718.4352702	0.751621732024508	-0.411921314145	0.000724647499915431	1	0.340798987296984
Com_920_pos	2,4-Diacetylphloroglucinol	C10 H10 O5	210.05237	1.076	Full match	No results	No results	1669484.18046	1175259.48039	1613587.39215	1255620.44014	1164663.40745	1323348.87987	1290703.53177	1600594.13147	1496847.65479	1537827.27639	1262518.84231	1407589.2987	0.954151552655201	-0.0677096599994	0.495883249212302	0.611111111111111	0.0633882835214407
Com_9221_pos	Prazepam	C19 H17 Cl N2 O	324.10446	5.951	Full match	No results	No results	50789.3728107	57837.5059181	40701.779762	46927.0650619	47996.3495825	41953.6325927	44836.3050911	43890.1956032	57209.0497334	44805.1148539	45212.6205982	47127.9179646	1.01103747561148	0.0158364738748	0.902903255346898	0.555555555555556	0.0104277237261307
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	49885.3254616	50507.98989	44249.9585926	41875.9995301	44990.5821264	40671.4872531	48223.5776072	44715.5542102	45068.0126135	40496.5971479	34476.0184205	49142.2659086	1.03837646573598	0.0543295908854	0.540356048566145	0.416666666666667	0.0488212425329224
Com_923_pos	Tryptamine	C10 H12 N2	160.09979	5.784	Full match	Invalid mass	No results	1180964.31632	1205897.63545	1169688.06464	1142078.15646	1256571.89718	991376.720928	1036721.11818	771106.228184	1038490.24908	1558502.66316	1122954.25754	1193786.74918	1.03347667554781	0.0475058290621	0.617659761409749	0.638888888888889	0.0656657862504652
Com_9256_pos	TGX-221	C21 H24 N4 O2	364.19106	13.447	Full match	No results	No results	31891.4715058	31861.7911915	29692.9275988	24294.5924083	29730.7113163	22865.9446362	32989.294102	41391.3897653	35706.5312634	43156.0398437	43066.2653499	38981.4364149	0.723943839650856	-0.466050311115	0.0014445522585124	1	0.385798361524025
Com_9257_pos	cladosin A	C14 H22 N2 O4	282.15698	5.485	Full match	No results	No results	57491.2321446	42725.0863319	52811.7528912	49956.2845961	48736.6363758	55145.7450396	49146.7179045	46002.5799004	35339.2046648	47138.6971808	48627.1155064	42003.706264	1.14392380795847	0.193990963357	0.0698083046019563	0.861111111111111	0.160977851158638
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	39073.0571636	23570.1113828	13027.5252354	39153.3921487	39528.3993802	27926.0805592	12182.2296689	9891.25495429	11585.473576	4659.04637372	25697.6393516	42886.8680639	1.70509151262659	0.769849171079	0.0857949084762838	0.777777777777778	0.843295308110904
Com_9284_pos	Spenolimycin	C15 H26 N2 O7	346.17433	11.445	Full match	No results	No results	17897.08292	14630.211858	21534.4577478	14611.0961876	18284.4251202	18148.7842963	44340.6731806	35992.4348837	45519.3318393	45322.7647318	55670.8931612	46837.5509212	0.384042154590962	-1.38066341706	4.50755302258399e-07	1	1.13247399114225
Com_9288_pos	Ethinylestradiol sulfonate	C23 H30 O4 S	402.18734	14.267	Full match	No results	No results	21094.4887939	23189.1904969	23216.1216326	24880.7800055	44887.2115235	48411.2489819	7590.7000594	7845.3439151	7346.82336959	7048.50949376	7362.53561843	7277.49899496	4.17524507037257	2.06186088057	0.000245386561858246	1	1.61915685269997
Com_9297_pos	(1S)-1,5-Anhydro-1-benzyl-D-galactitol	C13 H18 O5	254.11464	12.187	Full match	No results	No results	46043.42481	53105.4714916	42434.7889892	52319.0314973	43123.2616282	47678.5639011	51488.3929964	56395.8628354	52030.222553	50525.9907569	51608.9378165	48034.4041697	0.918153518823878	-0.123192696882	0.0818972638517144	0.722222222222222	0.104028014359807
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	1883391.59825	1882294.16557	1781946.85294	1694523.72129	1819707.43869	1753638.03838	1517224.20596	1707549.37112	1814196.37507	1654816.9678	1585964.08445	1281374.05272	1.13119551836276	0.177848309517	0.0476423810094029	0.888888888888889	0.151800352275323
Com_9312_pos	4-Phenylbenzoic Acid	C13 H10 O2	198.06764	10.975	Full match	No results	No results	45910.666063	39852.9685212	45812.198538	47489.0355446	42583.3919987	48945.3362433	48528.4104991	48440.6809003	47031.2090836	35753.5468845	48917.5885603	46303.1561979	0.984067636274928	-0.0231706175698	0.832252267460039	0.638888888888889	0.0185148718885908
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	55954.6459316	46674.7814172	47816.055822	41589.4054689	37812.3623793	48114.9668302	43312.1536206	40379.4021418	43627.2133935	43496.216016	41302.3395217	32326.413639	1.13712144866232	0.185386347481	0.112392587434738	0.777777777777778	0.14917054452949
Com_9331_pos	Phosphoryethanolamine	C2 H8 N O4 P	141.01894	0.969	Full match	No results	No results	36695.9876454	46878.0133076	41492.3956523	41165.9034769	34903.1468524	36667.9572263	37940.4608217	31212.2787458	35861.8890495	38600.8447233	32837.3729983	42992.484946	1.08365670287372	0.11590779036	0.242215900765005	0.666666666666667	0.0957722160721049
Com_933_pos	Uracil	C4 H4 N2 O2	112.02707	1.223	Full match	No results	No results	350226.770243	424085.26701	359589.057004	415970.558228	373387.147526	393372.483425	1453119.26651	1856426.24549	1407059.42941	1418635.49595	1174081.20218	1539243.772	0.261808686006291	-1.93341513263	9.78805080249914e-08	1	1.57585714927248
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	34013.7291775	46922.5871138	56701.7715144	25940.179688	51033.4165829	32983.5126566	40463.5325605	48816.6131406	51742.3278717	38877.8170535	39810.0000102	40243.3971003	0.95245887407409	-0.0702712946177	0.570512113929867	0.416666666666667	0.0946364188322844
Com_9373_pos	Dihydroxycarbazepine	C15 H14 N2 O3	270.09941	9.616	Full match	No results	No results	48668.9897496	54069.7626534	40289.3987033	40604.088214	46029.3167385	46857.6711098	39660.4745914	46555.1927276	50549.5540181	52996.9896098	54741.4073826	51754.1425225	0.933373783604404	-0.0994731491142	0.326156507181847	0.666666666666667	0.081520436443686
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	47601.6997363	47500.1123677	37492.2188795	31065.5176461	31490.0314369	38651.2082942	34298.8533721	28832.5406051	37388.6034062	29463.2702025	30475.1833884	34650.2692168	1.19831029659619	0.261001535335	0.0882354794394185	0.833333333333333	0.20187804462029
Com_938_pos	N-Vinyl-2-pyrrolidone	C6 H9 N O	111.06818	8.483	Full match	Full match	No results	1024100.46863	1033944.57688	1043157.78814	1094481.51774	1090639.02071	1047262.81742	1751225.87682	1767931.99788	1766153.04215	1601591.23415	1695559.58493	1832719.97042	0.608110964176313	-0.717593493488	1.09053415862233e-08	1	0.587189764235693
Com_939_pos	Butyl 4-aminobenzoate	C11 H15 N O2	193.10991	10.177	Not the top hit	Full match	No results	1600201.10819	1612134.81151	1559427.56298	1544094.88363	1437449.91793	1801829.28301	1623676.68157	1556380.91214	1583773.12923	1565786.216	1307234.04855	1608636.16765	1.03349206017098	0.0475273052646	0.474225342918057	0.527777777777778	0.0393080527944006
Com_9423_pos	maurenone	C16 H28 O3	268.203	11.022	Full match	No results	No results	51709.0554872	51368.8533651	46570.6610224	48155.0768735	49734.6618659	44038.3851778	40246.530644	37983.4439363	38205.3631741	39590.9480186	48224.1971876	40553.2638485	1.19106303556405	0.252249768105	0.00296985172774357	0.916666666666667	0.208747094115026
Com_9426_pos	Olomoucine	C15 H18 N6 O	298.15325	12.502	Full match	No results	No results	24200.2955396	23746.3329001	23251.038925	27480.7831483	20823.8164135	30165.3263309	34940.9861125	30021.5897431	35493.7894608	26891.8002074	32354.989545	40368.587008	0.748069625944219	-0.418755540911	0.00437265597200888	0.916666666666667	0.341808040241309
Com_9440_pos	Ethyl (2E)-8-hydroxy-2-nonenoate	C11 H20 O3	200.1408	12.306	Full match	Invalid mass	No results	47381.2827505	35798.272787	43523.4083801	40904.0554651	55038.8234137	43289.7077756	22632.9411358	18723.4880189	26969.0861015	18794.5108135	24887.2037112	24566.3894382	1.94719560111656	0.961397813995	1.53433874771612e-05	1	0.788552761485854
Com_9443_pos	Plicamycin	C52 H76 O24	1084.46726	7.415	Full match	No results	No results	51567.6524371	42144.3881718	45471.1666325	36824.4456229	31893.9581487	46909.2019711	40421.8688153	35947.4020305	28418.382332	31245.176671	30207.1660123	34827.4218166	1.26729042391417	0.341747183616	0.028208112971933	0.888888888888889	0.273608726994936
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	33777.5576506	36610.4384937	39261.6403943	41188.3877225	29921.3554422	44246.6795946	35967.8896487	39525.0495588	25274.6357053	37971.3866264	33097.451158	43217.6189877	1.0462768706777	0.0652646748145	0.608230620143534	0.583333333333333	0.0600871900195223
Com_9469_pos	L-Threonyl-L-lysine	C10 H21 N3 O4	247.15405	11.331	Full match	No results	No results	18811.1051662	22799.5204914	20091.6043904	16796.8207917	15784.1909114	20061.5109452	36260.6269355	40944.738781	41479.9239365	52704.2496598	31389.2596976	41941.7488134	0.46724622722988	-1.09774507988	1.02270918248731e-05	1	0.893300888914472
Com_9470_pos	TRIP	C50 H57 O4 P	752.3972	13.667	Full match	No results	No results	13234.6915327	7670.61643057	7290.85848122	26096.3756516	12035.0515148	5886.29252964	4052.86761065	4048.4780676	4516.23789928	3223.43599451	3277.60835486	3082.67551056	3.252686777781	1.70163190264	0.00401479354104837	1	1.24881285108113
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	46156.4206393	31830.3133421	39814.5643134	45734.4252498	37357.3160235	36709.580784	45098.6640419	50930.823563	43570.4702261	32316.3802666	43229.3542799	48388.7915506	0.901599733023649	-0.149441006579	0.268052047833394	0.694444444444444	0.121256497542002
Com_9481_pos	Triallate	C10 H16 Cl3 N O S	303.00138	0.953	Full match	No results	No results	33325.5038635	32589.3628653	48067.2714133	29188.5267993	36356.1795874	32576.2225496	13701.3411885	29667.254778	20647.8687529	30108.7596986	30739.8293769	25582.987943	1.40980942409281	0.495500154469	0.0376097168442913	0.916666666666667	0.434549397238571
Com_9488_pos	Myxochelin A	C20 H24 N2 O7	404.15677	6.711	Full match	No results	No results	39122.6340938	49326.0751392	43138.511844	46153.052592	42766.0483528	45144.9934903	35850.8489165	47580.5815107	36840.3394443	38532.252784	41192.2730044	52082.2301814	1.05384349827301	0.0756606344991	0.415160221633632	0.666666666666667	0.0703268451484096
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	38139.7895085	27972.9020611	39990.4370766	39580.5424394	38286.1220276	32911.3346853	37444.667348	40032.1617595	35932.9034706	35639.9421752	29960.9136764	42480.1133766	0.979188408496573	-0.0303416151896	0.766404871185586	0.472222222222222	0.027602720120935
Com_9490_pos	Sulfolane	C4 H8 O2 S	120.02416	0.527	Full match	No results	No results	31474.0101748	37152.0962691	25756.5046959	32650.273435	36154.2075967	28097.4730558	38997.9588651	38305.5617912	48170.7560331	42109.81368	30797.1704302	48694.0578535	0.774195359820089	-0.369230434099	0.0197212869716712	0.888888888888889	0.298469871386246
Com_9496_pos	Tetrahydropapaveroline	C16 H17 N O4	287.11461	8.672	Full match	No results	No results	36685.4950137	46135.0961186	31248.1002997	35367.3204853	40495.4581473	45702.9173292	38570.8685132	51353.3012031	45417.7726087	52467.9296517	46362.1074072	45412.9418858	0.842800771671433	-0.246736459795	0.0480030813490988	0.805555555555556	0.207775015344056
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	8546.62848205	8239.97014503	7739.09086985	6954.19601716	7379.79496169	7258.70935952	39506.7180826	30508.6238491	53203.2741124	51791.7648285	53571.1120279	50126.9339816	0.165471817092955	-2.59534257455	1.31531230006051e-06	1	2.1057022748898
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	2139.70317362	1713.79036827	6034.07942414	1599.74414148	2149.45337423	1790.18802345	5889.13187754	4653.79203851	1705.32713778	2416.21830752	1423.43774862	3834.80146279	0.774340419067467	-0.368960144887	0.433290098577059	0.583333333333333	0.298833898041059
Com_9521_pos	Ethyl chloroformate	C3 H5 Cl O2	107.99775	0.855	Full match	Invalid mass	No results	28752.9369692	35359.8414059	38454.8762581	45324.9661842	44549.1615432	34352.5251592	36290.9375973	31604.2858717	31892.0105619	30035.5003959	53415.5665851	39414.3356745	1.01860149017338	0.026589732955	0.817667805750166	0.555555555555556	0.0316350184865661
Com_9522_pos	(+)-Goniothalesdiol	C14 H18 O5	266.11436	11.052	Full match	No results	No results	39160.0829287	43340.8303491	35383.9816212	39203.9096171	34318.9833728	27183.3221597	41468.72901	33786.2613642	44035.8770567	39375.7554095	35810.9424834	32194.5083353	0.96434954037323	-0.0523719310455	0.635244936691907	0.583333333333333	0.0480648157303468
Com_953_pos	3-Indoleacrylic acid	C11 H9 N O2	187.06296	8.747	Full match	No results	No results	1682794.86631	1417652.32583	1734530.46885	1600802.67515	1657931.86824	1466949.06219	40303.6066132	47245.6394154	41707.9211357	48375.562234	43503.6129716	40164.4906935	36.5887133021511	5.19332677689	3.02087250817479e-15	1	4.2542724416256
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	49586.3100376	52190.268273	54730.6120887	49103.1292027	46366.8098635	46636.0187834	49820.6711972	48892.4194035	55214.5699777	46603.9031212	49682.4275496	52644.227175	0.985983308634028	-0.0203648709563	0.696022973248903	0.611111111111111	0.0173764598123443
Com_9549_pos	Indometacin farnesil	C34 H40 Cl N O4	561.26689	6.24	Full match	No results	No results	44762.7551733	32916.2743529	48698.0594028	44021.7045497	47722.3689244	51900.9691809	37194.8978382	48968.7286925	43376.1104319	47920.4300546	46625.6150858	49193.038633	0.988082906888909	-0.0172959960538	0.83003768321165	0.527777777777778	0.0206416931324613
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	40859.7155314	41069.4104515	38665.9375528	40394.7140925	40667.0037969	38368.4528721	43640.8106957	36621.7496874	45742.6735099	43163.8795886	41252.6754919	34081.6889815	0.981684335555242	-0.0266689000218	0.787364469065432	0.666666666666667	0.0164756256449633
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	35851.4714838	31174.5807263	45692.6951257	44785.6573732	39983.4458326	39791.6134725	4245.06428834	4149.52737372	4416.5019334	4175.50467064	4224.56073324	4622.18799793	9.18500665202906	3.19928076618	4.26517116635541e-08	1	2.61174463100613
Com_957_pos	3,4,5-Trifluorophenylalanine	C9 H8 F3 N O2	219.05012	6.789	Full match	Invalid mass	No results	1367861.94079	1415946.26198	1409483.48989	1452031.54781	1436933.19046	1459127.29406	1587433.65768	1631845.13424	1650151.05063	1596993.20318	1626075.92233	1759251.44591	0.866991485378896	-0.205910269908	3.21709993766278e-05	1	0.168272186106641
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	25680.5135055	28235.94567	38965.7530849	29756.7068567	45650.130291	34516.9358622	34241.1454902	31222.9441707	46786.7372988	42695.9205302	52840.8994353	40588.0619734	0.816529064656222	-0.292423854919	0.112474007102483	0.777777777777778	0.244368342305086
Com_958_pos	Pamapimod	C19 H20 F2 N4 O4	406.14376	5.436	Full match	Invalid mass	No results	1809466.62585	1810580.63193	1705549.0796	1627805.54989	1736980.98986	1674986.25755	1440594.9622	1628810.78764	1736622.0411	1579352.16716	1519982.39453	1207631.72741	1.13742739692798	0.185774459654	0.0473683750628923	0.888888888888889	0.158869172852673
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	42339.7453522	37743.0115977	42736.8156664	43749.9015744	32184.5666006	37318.4539133	42292.0876638	32131.0473352	22731.1275412	31162.5610312	38965.3339952	35149.3248575	1.16618468569045	0.221796282561	0.137664116101441	0.805555555555556	0.19724469319191
Com_9604_pos	Ethychlozate	C11 H11 Cl N2 O2	238.0504	14.443	Full match	No results	No results	36765.0799047	31396.7509751	31652.904895	46027.3649397	38409.6721871	32414.1903353	29930.9900921	34558.089699	37864.1507639	30077.1437923	34425.808669	37807.6636179	1.05864307155407	0.0822162572277	0.502292948089794	0.611111111111111	0.0614724789591395
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	17708.5728523	15611.6793893	18210.8792437	14799.1269379	13954.3714615	12757.4486278	49259.9757299	50141.3844367	52652.6512104	51481.4406369	50843.7009281	46957.4934681	0.308764564884271	-1.69542090251	1.26807256886316e-06	1	1.39736283735059
Com_9620_pos	yatein	C22 H24 O7	400.15074	8.423	Full match	No results	No results	47475.3393928	46387.2835978	40059.659907	40484.7252813	45704.3232995	45076.1359588	50471.1424076	46908.1936651	41532.0923384	49504.4215415	37850.2768372	47674.0109966	0.968048967121332	-0.0468480692508	0.602705769648878	0.694444444444444	0.0353810380376174
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	1783329.65146	1526552.68819	1649566.47476	1737440.21053	1681773.12008	1632456.85637	1705166.2149	1688202.3133	1632828.04807	1673546.43195	1529466.16761	1666936.71714	1.01161796821343	0.016664567284	0.697144051603026	0.472222222222222	0.0129793215381
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	50219.301097	52178.6694591	40683.167607	51142.3270407	50750.8586936	30052.0854688	8590.03027686	6653.34755808	7806.62432218	6463.54034585	7988.79184155	8473.63912118	5.98195945913753	2.58061813308	1.51662454990871e-07	1	2.0995861646574
Com_964_pos	glisentide	C22 H27 N3 O5 S	445.16832	1.083	Full match	No results	No results	1416619.05169	1322056.40771	1518480.31924	1272275.65518	1221134.47481	1512654.90859	1345296.18569	1397156.34144	1145550.35173	1269744.14057	1398028.83292	1499983.77622	1.02575315031921	0.036683585079	0.641873485524054	0.388888888888889	0.0303192806081646
Com_9652_pos	Talmapimod	C27 H30 Cl F N4 O3	512.19841	6.898	Full match	No results	No results	53561.3882288	36800.5747647	40824.2043646	32964.6980451	29642.8491453	33148.5881356	31963.5035116	38053.8412574	40812.4036914	36350.0627897	31022.6300177	30657.3459292	1.08657729537014	0.119790806531	0.500865332488525	0.611111111111111	0.0823148652916586
Com_9655_pos	Dutasteride	C27 H30 F6 N2 O2	528.22269	10.763	Full match	No results	No results	20517.4092745	21790.6956927	15361.9328059	22834.1531957	19407.9415644	21707.0697292	47007.6745095	44745.0015655	33103.9573246	51021.3336953	43839.3881016	38671.884948	0.470682146804513	-1.08717496292	5.44851098928103e-06	1	0.888887777022413
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	30934.9096016	42374.8081003	47314.1952445	50444.0987141	43400.2765067	42941.7699305	53789.1202315	36013.8849156	38418.8533325	37604.135394	35936.8725768	51437.4590954	1.01662609454718	0.0237891671705	0.848932624608954	0.555555555555556	0.0239828499478315
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	32012.8180453	49084.4671867	38176.9283018	35031.2941382	45298.8423743	42899.9581443	11324.5375423	10863.3137072	10624.7337806	9590.19392361	9607.21768236	10062.6644745	3.90678124397836	1.96598047562	4.61780173467612e-07	1	1.59991269506012
Com_9669_pos	Risperidone	C23 H27 F N4 O2	410.21379	7.844	Full match	No results	No results	35697.9586237	42582.3133589	49521.2705682	41811.3458732	39619.1617674	51557.5032908	10676.4230246	10946.1219232	23698.2263389	10810.7245778	11561.0003679	11407.9021244	3.29694361722239	1.72112921493	5.27707010944146e-05	1	1.45666569941175
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	1227041.18625	1281986.92211	1228818.23299	1204354.44605	1422101.65524	1238068.27474	1592832.04404	1426068.47114	1209740.80483	1149335.04323	1577189.50541	1192082.0758	0.933121315223851	-0.0998634366462	0.374492093332523	0.527777777777778	0.073208564180267
Com_9680_pos	cholesteryl sulfate	C27 H46 O4 S	466.31406	8.485	Invalid mass	No results	No results	53159.2603698	42588.3403129	43563.7484031	52378.925873	33640.546008	39502.8108134	41685.1460357	51997.3725741	45685.9344028	42462.4267609	51634.6504426	36999.3354603	0.979179425460246	-0.0303548504784	0.775110503904162	0.472222222222222	0.0316553733998111
Com_9684_pos	C-75	C14 H22 O4	254.15105	8.434	Full match	No results	No results	48366.1934831	41775.5711519	41467.0706084	45499.4444233	46178.5938713	45595.3762117	47948.5374375	52582.2910977	49306.7546577	43452.6085826	41078.6884544	45436.7665683	0.960960769829002	-0.0574505591312	0.411105100407167	0.583333333333333	0.0451218859531902
Com_9693_pos	Tangeritin	C20 H20 O7	372.1193	7.853	Full match	No results	No results	44653.8264893	35865.4087967	38227.8297429	40412.8241072	44901.1613675	41126.1776131	36638.8224795	37809.6738868	41570.9878057	44480.9438867	42754.4036657	52135.7584256	0.960048011059032	-0.0588215394861	0.568641345382451	0.555555555555555	0.0447130633055226
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	33019.6086356	34613.5662733	26864.5283826	40014.1980559	48501.8225917	51039.0577431	45375.2561486	40015.9585011	33072.7302666	45366.6217773	34524.7998915	43009.6921416	0.969704492095603	-0.0443829277332	0.688836286819064	0.555555555555556	0.0569510982829403
Com_971_pos	Dibutyl sebacate	C18 H34 O4	314.24437	14.705	Full match	Full match	No results	1521348.7919	1538443.81692	1449217.29614	1421033.75077	1559178.31063	1389712.85334	1452455.98782	1224517.9885	1492664.91159	717410.001666	1441197.2043	1492085.72583	1.13536548376713	0.183156788037	0.243930634530439	0.694444444444444	0.185045745181718
Com_973_pos	subereamine A	C16 H21 Br N4 O4	412.07489	0.953	Full match	No results	No results	1609575.50313	1797911.21325	1580150.91116	1444737.35928	1400043.6024	1584526.34148	1609173.81812	1692120.4495	1521489.16513	1573486.59222	1565045.4861	1709447.21179	0.973754108188383	-0.0383705850887	0.497694521390276	0.555555555555556	0.0342669809927823
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	36504.3214807	36322.0430213	36535.4699847	35115.5379219	40206.2086932	48520.940604	45984.579465	51958.0660433	37099.5350724	34448.0982998	43234.1930403	48025.4084656	0.89436099207493	-0.161070829076	0.213748918853707	0.694444444444445	0.127932602247187
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	39746.2846224	47932.058249	51860.5726085	36661.3365436	44216.9456794	47586.641971	39880.5934573	40781.6094108	39231.4355575	45760.978264	49808.8805431	37074.8796406	1.06124004989689	0.0857510272467	0.424857479562769	0.611111111111111	0.0681719796897603
Com_9753_pos	Matricin	C17 H22 O5	306.14559	9.882	Full match	No results	No results	23537.6645036	25405.7363941	19276.5812135	22647.9903716	26767.8331176	23512.5196138	4609.91718099	4652.56571876	4868.52052258	4632.15721001	4652.65144435	4760.94838271	5.00938798190023	2.32463435404	1.78600398149676e-07	1	1.89835996685478
Com_9754_pos	chelirubine	C21 H16 N O5	362.10258	13.529	Full match	No results	No results	34631.0215089	34898.3102358	44186.9878151	33133.1949649	27471.3409375	33666.8248682	41750.777318	42194.1367092	41153.10637	30826.3607258	28723.2811995	38207.1427974	0.933287842810922	-0.0996059919979	0.48288208490144	0.611111111111111	0.0811435840969532
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	38856.1914822	47379.1112204	38380.314104	41375.4053396	47944.0900138	42079.9438015	38652.8278947	43848.0261903	42337.4052126	46397.6692047	39970.3987908	45530.2320911	0.997189712971029	-0.004060094852	0.928857617939412	0.527777777777778	0.00670712775809397
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	32962.8302532	52988.8608132	51303.2977481	48288.4062136	46456.1086235	45369.4621932	4427.7167068	4259.31339131	4354.73105985	4449.78800382	4369.82412613	4369.55578966	10.5741190113612	3.4024655643	3.65812947840762e-07	1	2.77393757673628
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	35221.3331625	39527.939471	41488.7159638	47747.5981748	38305.7510124	35582.0123792	45978.4943931	39083.7146971	33545.9357425	42077.1194861	39932.2707652	43673.4748657	0.973729447566157	-0.0384071222469	0.681441249375679	0.611111111111111	0.0320697544131771
Com_978_pos	2-Formylpyridine	C6 H5 N O	107.03689	1.085	Full match	No results	No results	1235099.7646	1276981.10175	1393110.8051	1040035.48044	1327463.25572	941061.955042	1249010.25024	1126981.4955	1318257.48273	1225052.42349	1399267.83665	1209829.39532	0.958205386546449	-0.0615931712918	0.49512896381757	0.472222222222222	0.0588538622872631
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	47621.9100093	45412.1667043	39248.5068404	42601.1780639	51433.8742632	35278.7999826	40899.9707948	31686.1814395	50233.1886733	43289.9955309	26333.6634998	41391.3517787	1.11872543081394	0.161855998594	0.286271688507536	0.666666666666667	0.149935938901291
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	35787.529187	42213.3435663	35332.149368	38889.8567322	37725.3751933	37803.1477981	41475.1780607	41654.2255707	47851.0312856	49409.8920339	43555.5175255	45781.8180256	0.844375396028249	-0.244043553797	0.00171349239541953	0.944444444444444	0.199417035856936
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	38056.2094392	31547.6132189	47743.9762509	33495.7366843	34663.2566414	33424.2529497	4039.57193992	6239.4398292	5392.08096389	3682.6071499	8037.69383929	5371.4388954	6.68229904720728	2.74034454781	8.07271327892921e-07	1	2.27345817648887
Com_9835_pos	flumetasone	C22 H28 F2 O5	410.19032	8.137	Full match	No results	No results	35944.3484494	39262.0258679	39800.3322038	35583.1847939	46967.3581848	45634.9109942	41098.2721509	42467.5279859	38525.8790829	39775.6251093	38767.9881621	41459.0122609	1.00453482680282	0.00652758257268	0.991153466229536	0.527777777777778	0.0017104875394659
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	45508.0423604	37345.7275905	40389.9022033	40892.8203275	41539.8324471	37888.2893938	31803.0092531	39550.8807115	43886.2289835	37722.3026182	30319.8851057	37701.6316214	1.10218243101098	0.140363035644	0.146323306575414	0.75	0.121815395291143
Com_9849_pos	Pyrazinoic acid	C5 H4 N2 O2	124.02708	0.791	Full match	Invalid mass	No results	40758.6100404	52192.8609075	42343.7630958	34831.4575537	33759.4924225	32460.2676997	36598.9570676	39848.3128921	37252.594692	36077.0463915	41856.4747529	33533.6446281	1.04964945922295	0.0699076061038	0.65608048423338	0.527777777777778	0.0439879539271236
Com_9873_pos	4-hydroxyprotoasukamycin	C31 H34 N2 O6	530.23918	11.437	Full match	No results	No results	32825.3254514	39448.5685567	42057.728777	50537.2820031	40365.5268794	43923.1979365	40875.7005554	46792.7638759	44073.6842772	40963.3689624	36243.9389902	40067.1215157	1.00056643388297	0.000816959998877	0.948195558908357	0.472222222222222	0.0109578157470101
Com_9877_pos	timefurone	C15 H14 O5 S	306.05696	8.07	Full match	No results	No results	27973.732425	24312.9590625	24413.912306	27900.862762	23872.0434189	33550.4786926	4511.16391949	4409.64002616	4370.07741121	4346.57079217	4459.22016224	4499.30640731	6.09204836495864	2.60692739547	3.25486093250453e-07	1	2.12692869881842
Com_9878_pos	Ustiloxin	C28 H43 N5 O12 S	673.25991	8.976	Full match	No results	No results	51265.5122118	43630.6018375	47449.7961538	40913.8510334	42259.051332	40295.9417974	29288.7979362	35670.4302948	41265.945723	41078.1553379	30314.6710706	40625.4890247	1.21797335220526	0.284482569154	0.0253486644144912	0.861111111111111	0.240543519985252
Com_9880_pos	Chaetomellic acid A anhydride	C19 H32 O3	308.23406	11.113	Full match	No results	No results	18977.7575585	20908.2640428	15700.0248887	17705.7514992	15026.048828	17659.5692097	40151.6748037	42336.394425	51800.0813585	47336.8296337	33504.0946475	38275.7526641	0.418213879580917	-1.25768715235	1.24556520412864e-06	1	1.0257094648014
Com_9883_pos	Hopantenic acid	C10 H19 N O5	233.12683	10.194	Full match	No results	No results	33641.2866736	42750.3772021	37077.4707908	36638.2536676	42110.4998838	39847.4138736	38399.0803558	43144.0546109	38989.3864053	39660.3951245	39985.1502671	40832.4667018	0.962884479589834	-0.0545653712941	0.356647270988492	0.638888888888889	0.0480299030036775
Com_990_pos	THTC	C5 H8 O2 S	132.02428	1.162	Full match	No results	No results	83964.7191868	82825.9037776	83995.3119232	88792.775183	88507.0077702	81457.3986573	1650068.23739	1729931.70839	1541555.49504	1545125.80277	1516658.05085	1607094.23325	0.053130352765276	-4.23431989799	1.14311977100645e-15	1	3.468019612777
Com_992_pos	Glycerophosphoglycerol	C6 H15 O8 P	246.04971	1.34	Full match	Invalid mass	No results	1203251.90236	1320052.55668	1264371.90282	1022572.96111	1262459.03664	1309464.06351	785292.01247	809693.202966	780862.606955	836212.183292	740255.318901	869958.566691	1.53084884632469	0.614331840367	1.16933586956168e-05	1	0.500579536622404
Com_9934_pos	Decursin	C19 H20 O5	328.12995	6.55	Full match	No results	No results	40019.8524751	32652.684127	40019.3028787	42504.7669188	40924.5359014	49100.9667265	38195.3860992	41359.2533463	40900.1392722	43091.3926559	27851.5915906	41516.411927	1.05284321635662	0.0742906141172	0.537252656479602	0.472222222222222	0.0644969059058006
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	1243912.47006	1450380.85433	1272036.58271	1431683.45665	1474049.44273	1497200.8008	1328931.09891	1495496.84562	1765722.02851	1158715.5637	938100.995872	835738.099069	1.11253385810654	0.153849242757	0.298648610575396	0.638888888888889	0.162365299593012
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	40335.2106678	38317.6230714	37205.1320827	37449.1323882	44319.784647	39116.7002438	41050.1517494	42202.8408629	43224.1575339	48286.9742037	40687.4963087	48723.5372087	0.896161414313683	-0.15816948464	0.0280712506737684	0.888888888888889	0.128678383403779
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	40143.3455408	38324.7462678	38925.981367	49669.0189808	39680.7515371	38631.7623948	32452.5053142	46273.3160802	35156.0233059	37903.6856102	34817.8697126	39014.3932781	1.08757205049304	0.121110981141	0.212961499648664	0.777777777777778	0.10203727094119
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	13546.5297238	8222.20424516	6374.43647273	12118.21245	4807.27838847	4064.13615174	5167.57067383	3781.49297784	2487.23346595	12642.3858052	2508.82865842	4778.16007422	1.56645130930417	0.647499926481	0.131477821639854	0.777777777777778	0.618013486511305
Com_9978_pos	1,3,4-Trihydroxy-5-oxocyclohexanecarboxylic acid	C7 H10 O6	190.04741	12.345	Full match	No results	No results	18655.7680584	20617.757482	18454.4636529	23145.8853487	25818.7068837	21225.5035258	21073.8125785	22145.0354545	27419.5803599	25452.7368295	26643.5551206	29676.0811604	0.83929802671267	-0.252744906018	0.0416229705443538	0.833333333333333	0.207056067202957
Com_997_pos	8-Hydroxyquinoline	C9 H7 N O	145.05251	5.857	Partial match	Full match	No results	812688.306742	814946.820709	704637.396574	749923.856468	871556.748854	827602.708717	1629348.18588	1718676.0985	1565795.86764	1568635.30259	1488239.54134	1689244.94547	0.494967449803952	-1.01459444151	1.89421478092141e-08	1	0.832549501114254
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	966969.718449	990407.882916	974073.635898	1032065.00324	1055999.7277	779981.591034	1668477.18346	1698408.01422	1486233.09385	1650778.3318	1263764.2441	1292289.64114	0.640124640167861	-0.643575251893	9.86688759675609e-05	1	0.524241813230289