ID	Name_des	Formula	Molecular Weight	RT [min]	ChemSpider_Results	mzCloud_Results	TCM_Results	neg_FA1	neg_FA2	neg_FA3	neg_FA4	neg_FA5	neg_FA6	neg_FB1	neg_FB2	neg_FB3	neg_FB4	neg_FB5	neg_FB6	FC	log2FC	Pvalue	ROC	VIP
Com_1022_neg	Guaiacol	C7 H8 O2	124.05222	0.604	Full match	Invalid mass	No results	160723.858134	171338.079299	190357.748579	143814.930836	157792.437517	248427.499163	183822.406623	183944.538654	207614.688519	172234.469812	164049.134648	171034.45178	0.990537416236206	-0.013716622853	0.796731496074768	0.638888888888889	0.0782518217128979
Com_1023_neg	2-Methyl-2-propanyl (2E)-2-benzylidene-1-(5-methyl-1-hexen-3-yl)hydrazinecarboxylate	C19 H28 N2 O2	316.21583	14.427	Full match	No results	No results	158440.576789	142337.531941	166763.896676	183176.945304	151863.042707	197074.698313	220836.836641	197765.114697	194338.691752	190173.303637	141491.638004	189083.962861	0.881772874993255	-0.181520997288	0.147307395666744	0.75	0.345144406899053
Com_1029_neg	sulfoacetic acid	C2 H4 O5 S	139.97785	0.915	Full match	No results	No results	181154.594418	198171.308463	143538.835536	206044.468326	214279.180139	202534.892355	200961.152555	192737.336666	246425.091999	238662.910491	200136.762842	217345.56159	0.883862409531734	-0.178106291488	0.1139736460434	0.722222222222222	0.364427844227925
Com_1034_neg	3-hydroxy-L-glutamic acid	C5 H9 N O5	163.04762	0.981	Full match	No results	No results	56875.410272	67304.9721819	54403.0042579	45261.1135522	39751.4298874	42133.1712862	56065.6802857	60434.5318065	41177.959489	52232.6838131	43372.8399259	38972.8233537	1.04609848507343	0.0650186806848	0.715874444825438	0.583333333333333	0.158155292934452
Com_1035_neg	Melilotoside	C15 H18 O8	326.09932	7.446	Full match	No results	No results	215468.03024	210306.498512	214193.080169	228092.275843	218309.666109	257140.38954	228472.097597	239289.860401	238940.518501	254468.302175	219835.004754	256310.275819	0.934735218304633	-0.0973703430828	0.110416954145104	0.805555555555556	0.196145935347797
Com_103_neg	Palmitoleic acid	C16 H30 O2	254.22386	14.191	Full match	Full match	No results	10289977.8849	9730936.48253	9549444.23225	10717586.7088	10214845.6558	9717925.06118	11907001.9222	11738019.0446	12177505.6909	11140236.6163	10365624.5073	11533644.5937	0.874512615275683	-0.193448899003	0.00134083695412276	0.972222222222222	0.374125935983867
Com_1045_neg	Tridecylic acid	C13 H26 O2	214.19272	13.643	Full match	Full match	No results	178706.387174	133502.345222	156537.596154	218739.992384	189415.655164	182308.281235	189238.266613	185125.782204	123826.516611	156169.224983	109108.469792	175198.493646	1.12841991365915	0.174304031054	0.291225667450215	0.694444444444444	0.364155183051468
Com_1050_neg	(1R,2S,3R)-2-(3,5-Dihydroxyphenyl)-3-(4-hydroxyphenyl)-1-[(S)-(4-hydroxyphenyl)(methoxy)methyl]-4,6-indanediol	C29 H26 O7	486.16574	8.565	Full match	No results	No results	170971.566343	202470.902327	176887.23106	170125.165206	154761.644243	176699.731695	162246.049081	207504.488233	166162.835694	192000.23304	111830.233041	175386.157355	1.0362379641611	0.051355345006	0.61235356144763	0.555555555555556	0.142053471125651
Com_1057_neg	4-(2-{4-[(2E)-3-(4-Chlorophenyl)-2-propen-1-yl]-1-piperazinyl}ethyl)benzoic acid	C22 H25 Cl N2 O2	384.16232	5.541	Full match	Invalid mass	No results	172460.3004	133727.264903	157984.930895	218637.246506	181769.066479	148091.924651	180433.123652	193459.573328	162146.178589	207034.913598	187545.162874	227714.225914	0.874248232811424	-0.193885120197	0.130744387771477	0.777777777777778	0.395644817162412
Com_1062_neg	Pranazepide	C26 H19 F N4 O2	438.1474	0.951	Full match	No results	No results	182712.998944	249044.927773	156865.968845	204790.718752	228039.695964	174316.974508	250141.218482	229467.358845	217308.735842	173698.715866	210727.973177	236057.305576	0.907674280962857	-0.139753415811	0.270297902873659	0.694444444444445	0.289964147232209
Com_1064_neg	2-Phenylethyl 6-O-beta-D-xylopyranosyl-beta-D-glucopyranoside	C19 H28 O10	416.1672	8.596	Full match	Invalid mass	No results	178730.478042	189413.594574	189063.171444	191110.112138	201277.087933	192765.074615	187663.999023	192921.885428	187904.18641	185725.36545	189589.983008	194770.266068	1.00332330420152	0.00478656528271	0.873802747919602	0.555555555555556	0.0134916589876944
Com_1067_neg	Podecdysone B	C27 H42 O6	462.30012	13.39	Full match	No results	No results	120059.535836	124051.091334	137270.198862	120023.372524	110955.132789	116236.822008	116736.786309	107776.759163	110755.068563	107462.606751	101450.713843	111733.905946	1.11080737540091	0.151608661329	0.0166147035466031	0.916666666666667	0.291834501733772
Com_1068_neg	ingliforib	C23 H24 Cl N3 O5	457.14171	0.929	Full match	No results	No results	159145.731536	159921.661569	184872.1576	165778.183917	164745.585854	155678.643322	157375.120368	162322.670033	199572.726156	138806.081356	137045.013104	120821.554989	1.08100808057289	0.112377307308	0.27897150878412	0.722222222222222	0.250349794933405
Com_1071_neg	anticapsin	C9 H13 N O4	199.08389	1.199	Full match	No results	No results	138350.120409	189005.451886	141171.348821	185060.588649	138101.17258	120539.182125	146668.31019	192219.840876	101953.108869	125708.842529	110435.743381	103097.511034	1.16939793218983	0.225765945359	0.206552811339225	0.694444444444444	0.482863292336522
Com_1075_neg	4,4′-dimethoxy-2,2′-bipyridine	C12 H12 N2 O2	216.08921	6.583	Full match	No results	No results	193307.594411	181920.713759	183702.830661	203212.089244	188848.00556	221561.152225	203542.944928	211622.733117	253046.579027	248779.556888	225516.804724	242031.706594	0.846889299251407	-0.23975469423	0.00623792380655388	0.944444444444444	0.46663090329802
Com_1083_neg	(3aS,4S,9S,9aR)-9-(4-Acetoxy-3-methoxyphenyl)-6-methoxy-1,3,3a,4,9,9a-hexahydronaphtho[2,3-c]furan-4,7-diyl diacetate	C26 H28 O9	484.17127	8.566	Full match	No results	No results	176337.750452	195488.036784	166477.831428	176843.212023	157904.338984	187433.212259	187678.12353	198132.84922	147958.076423	184062.331979	133915.771471	171121.626895	1.03677461192014	0.0521022956873	0.555312720396391	0.472222222222222	0.121456442523286
Com_1085_neg	nicotianamine	C12 H21 N3 O6	303.14224	0.995	Full match	No results	No results	77340.8854793	77426.8860297	79974.6614186	83627.3454181	73101.6800814	77175.7426831	76737.6856133	78729.5480608	75815.6982493	82218.1273013	72593.6944148	76763.3279163	1.01250733169645	0.0179323547763	0.630251754729672	0.666666666666667	0.0344914461464581
Com_1088_neg	Tretinoin	C20 H28 O2	300.20796	14.05	Full match	Full match	No results	142998.463603	145129.87127	136987.673608	157643.365795	146071.578061	132733.907664	153264.205212	155078.208158	124502.028566	124801.880594	125166.702761	150803.563124	1.0335265300312	0.0475754223901	0.498808202609863	0.583333333333333	0.108608259404191
Com_1093_neg	Ethanal tetramer	C8 H16 O4	176.10446	7.58	Full match	No results	No results	171808.626037	163794.538119	165556.472967	67508.6364368	173304.015126	165275.819498	230933.800607	168853.199331	244604.648155	194888.390439	161673.602316	164326.454327	0.778566554033132	-0.361107724729	0.136056183007437	0.694444444444444	0.794940607731343
Com_109_neg	2-Ammonio-4-[(2-ammonio-2-carboxylatoethyl)sulfanyl]butanoate	C7 H10 N2 O4 S	218.03653	1.025	Full match	No results	No results	5720066.16915	5544056.09262	5537502.17296	5964135.75136	5600130.13164	5882323.58903	5487236.66482	5859038.64712	5609802.77218	5416998.47581	4422282.63525	5433808.18842	1.06264656170384	0.0876618334963	0.176728788164595	0.805555555555556	0.180042324045012
Com_10_neg	Linoleic acid	C18 H32 O2	280.23929	14.418	Full match	Full match	No results	156672524.911	154681191.142	144093219.885	168517310.598	151483168.968	151583999.987	164930235.802	165124296.432	177038398.281	163637608.675	149437802.373	168339748.535	0.93780862774638	-0.0926345431163	0.0645991490494626	0.75	0.179657741931372
Com_1106_neg	kalkitoxin	C21 H38 N2 O S	366.27104	15.361	Full match	No results	No results	111712.821342	98011.8816143	99816.8303274	108759.186637	91167.9570698	97850.0420806	105658.274876	80216.4928288	62103.9488792	114212.084044	101015.570197	124339.183728	1.03365384073605	0.0477531238866	0.623816545357057	0.555555555555556	0.162054250542352
Com_1107_neg	11(Z),14(Z)-Eicosadienoic acid	C20 H36 O2	308.27056	15.019	Not the top hit	Full match	No results	138853.24556	139683.013854	136282.229927	151814.991414	130927.777504	117353.900834	135578.437401	134484.424145	158248.629369	132387.659864	121823.596753	142831.150985	0.987352407927367	-0.0183629884978	0.806430088427778	0.5	0.0355455562966574
Com_110_neg	2-C-methylerythritol 4-phosphate	C5 H13 O7 P	216.03956	1.208	Full match	Invalid mass	No results	5375165.8716	6902217.33549	4729186.36268	7420862.76897	6393402.35934	6330965.40725	6995446.10012	5175269.24305	7632982.70858	6150810.28193	6360295.26002	6395334.80049	0.959743406934089	-0.0592793505379	0.61231681916338	0.583333333333333	0.131190169890296
Com_1118_neg	3,4-Dihydroxyphenylglycol	C8 H10 O4	170.05773	1.196	Full match	No results	No results	136643.197027	186217.201755	166252.614772	166048.945887	158578.798985	220784.599138	111648.433055	182703.256187	172713.364099	168882.164619	166273.486981	195058.629157	1.03734763390007	0.0528994483059	0.705540035929996	0.583333333333333	0.182949456559754
Com_1119_neg	9-Cyclopentyl-2-{[2-ethoxy-4-(4-hydroxy-1-piperidinyl)phenyl]amino}-5-methyl-5,7,8,9-tetrahydro-6H-pyrimido[4,5-b][1,4]diazepin-6-one	C26 H36 N6 O3	480.28413	14.716	Full match	No results	No results	10649.0465395	10100.99089	9850.60742319	11289.8904252	10299.3374951	9596.99980426	17084.305995	10134.0202936	11087.451488	10822.2665752	9728.27371221	10407.674392	0.892048962041731	-0.164805197123	0.317429181880087	0.666666666666667	0.286224872690388
Com_1126_neg	4,4-Difluoropregn-5-ene-3,20-dione	C21 H28 F2 O2	350.20609	10.422	Full match	No results	No results	166049.241292	149616.700307	175212.628443	208773.141669	194394.587981	215311.855372	172658.067214	172733.343309	190805.346558	169982.148194	185485.284528	173572.499976	1.04141940069127	0.0585511881807	0.602133879808332	0.611111111111111	0.103876325612533
Com_1127_neg	Isofraxidin	C11 H10 O5	222.05222	8.521	Full match	Invalid mass	No results	168259.242653	165788.739382	176056.816003	165061.343329	180209.976708	191950.899394	168058.352809	162450.128033	166230.236035	180646.142445	171818.031616	174958.275686	1.02261934117397	0.032269217615	0.471472741839034	0.583333333333333	0.0652276219469653
Com_1135_neg	(3S,4S)-3-Ethyl-4-[(2S,4E,6R,8S,9R,10R)-9-hydroxy-4,6,8,10-tetramethyl-7-oxo-4-dodecen-2-yl]-2-oxetanone	C21 H36 O4	352.2604	14.406	Full match	No results	No results	98441.0183952	88463.079641	70990.5968829	96547.580307	101426.172538	108964.471338	214896.340307	219850.423836	207533.624978	187896.723203	186028.720455	217785.248937	0.457728526138647	-1.12743588983	5.84435042992687e-06	1	2.20754384577711
Com_1136_neg	13-KODE	C18 H30 O3	294.21855	14.033	Full match	Invalid mass	No results	163745.390478	168018.384043	119285.206339	179511.496965	143762.115117	151938.072219	169093.392375	182495.834243	169344.828653	148717.338774	135404.796932	169933.372154	0.950021108109592	-0.0739685264683	0.477239189448848	0.666666666666667	0.153635350318687
Com_1137_neg	Isochamaejasmin	C30 H22 O10	542.12351	1.118	Full match	No results	No results	109170.014732	158976.130776	131026.978503	130832.167245	136188.598581	150537.605574	107794.771937	99688.6946627	138397.921902	178945.404694	134553.183455	95629.6810909	1.08174973265113	0.113366764205	0.414181184604377	0.638888888888889	0.281227382473658
Com_1143_neg	Coumarin	C9 H6 O2	146.03647	7.103	Full match	Invalid mass	No results	104114.582774	128248.983096	135503.681823	144439.629263	124549.214859	128842.935584	143678.949507	138421.021295	138153.860764	145463.67577	128613.075392	163200.85925	0.892910731801067	-0.163412144877	0.0664945055166472	0.833333333333333	0.324152152651658
Com_1147_neg	[(3S,4S,5R)-3,4,5-Trihydroxy-6-oxo-1-cyclohexen-1-yl]methyl acetate	C9 H12 O6	216.06238	1.101	Full match	No results	No results	111883.872782	108502.881328	139844.786401	144322.441669	138430.683278	98499.8890425	162654.7774	118040.660283	133291.363961	113773.572242	159290.264758	124576.588485	0.913577723511546	-0.130400622132	0.336685112050175	0.666666666666667	0.269495763145258
Com_1158_neg	DOG	C19 H36 O5	344.25542	12.662	Full match	No results	No results	145024.165558	105223.062012	152111.376642	156850.355013	150603.091479	203171.025589	126073.508183	140081.282069	149104.736398	144074.62809	187641.642391	126053.620384	1.04576439003822	0.064557850044	0.738454272687117	0.694444444444445	0.118785245392689
Com_115_neg	3-Oxopropanoic acid	C3 H4 O3	88.01588	1.167	Full match	No results	No results	7137309.46155	5262550.25535	7986061.96462	10305860.8512	9488270.85336	10000340.3081	8794709.05955	9286053.32475	8902506.79855	9509678.41081	9218146.88899	8991440.65156	0.917332141390977	-0.124483905256	0.337161212285284	0.527777777777778	0.317091275985265
Com_1160_neg	Quinalphos	C12 H15 N2 O3 P S	298.05353	12.897	Full match	No results	No results	36702.2139915	26951.1763616	41521.8501976	36144.9438252	27979.1159181	26823.9887446	34128.8280948	24999.2824481	31127.7779485	56666.2096798	27409.0419531	27458.3982755	0.971920004346441	-0.0410905198238	0.985226411036715	0.555555555555556	0.0382663473210977
Com_1161_neg	hydroxyacetone phosphate	C3 H7 O5 P	154.00276	1.007	Full match	No results	No results	173318.495212	128043.430006	158956.543736	199713.627377	142587.736395	136280.620854	105913.872863	207987.425671	153464.095087	160194.512082	130869.389088	165339.592972	1.01638025053392	0.0234402475114	0.826922650350392	0.5	0.0878748459793283
Com_1162_neg	Maclurin	C13 H10 O6	262.04854	0.972	Full match	No results	No results	83756.0772874	70636.7261949	78432.5740616	82074.3049293	77408.9907007	76950.5660277	73280.4760404	71294.11874	77389.4811978	77708.3600384	71898.8014277	76500.1742646	1.04728672023928	0.0666564692399	0.153399501970595	0.75	0.127270013393436
Com_116_neg	6,10-Dimesityl-2,3,4,8,8-pentamethyl-1-oxa-6,10-diazaspiro[4.5]dec-2-ene-7,9-dione	C30 H38 N2 O3	474.28907	14.533	Full match	No results	No results	8882377.02758	8883434.87059	9566052.14674	9248160.28771	2914030.31314	8219209.17511	9309632.45974	8321827.80728	9266471.39984	9299198.80634	7402598.20755	8538418.37587	0.915131559413787	-0.127948934583	0.455058169751884	0.555555555555556	0.436855919761731
Com_1174_neg	Phenmedipham	C16 H16 N2 O4	300.11008	10.445	Full match	Invalid mass	No results	155037.748998	167226.234808	153494.95359	178960.561958	168034.868694	165916.149621	154924.186731	143745.593246	157786.859568	174955.987076	154464.839976	172443.019864	1.03167002233259	0.0449816013142	0.420702111862953	0.611111111111111	0.0958530914676605
Com_1180_neg	kaempferol 3-O-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucoside	C33 H40 O21	772.20519	8.374	Full match	Invalid mass	No results	165940.817897	142420.263632	155956.844377	153326.117056	154151.978615	133088.951039	156279.918588	163135.988949	165788.983961	155159.20498	130700.193517	143054.324449	0.989898858110863	-0.0146469680346	0.850793968010361	0.583333333333333	0.036762395352493
Com_1195_neg	(3S,8aS)-3-(4-Hydroxybenzyl)hexahydropyrrolo[1,2-a]pyrazine-1,4-dione	C14 H16 N2 O3	260.11512	6.879	Full match	No results	No results	164239.587381	172337.818293	167172.96345	176303.307989	188089.469989	188555.081665	168154.370671	178293.580554	180310.346235	184338.15651	167509.208651	174242.427002	1.00365688002091	0.00526613970862	0.92290513867084	0.527777777777778	0.0363802325896259
Com_1197_neg	N-[5-(Hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-methyl-1-oxo-1,2-dihydro-4-isoquinolinecarboxamide	C14 H12 N4 O4	300.08722	12.4	Full match	No results	No results	90691.2357765	127405.362095	142819.844281	164366.846917	141091.820852	134028.169915	151951.838383	150998.806628	158067.854004	149016.104392	141718.116767	132895.206191	0.904770424461786	-0.144376324246	0.230967943370192	0.722222222222222	0.320393057740494
Com_1199_neg	Sesartemin	C23 H26 O8	430.16479	10.824	Full match	No results	No results	163685.496557	172783.721784	162742.091409	193721.679293	138643.007363	165483.776138	133131.8712	123988.024525	115221.972533	120900.628621	124409.073247	138585.733514	1.31844828038084	0.398840978786	0.000659135984284756	1	0.766096215533617
Com_11_neg	Oleic acid	C18 H34 O2	282.25498	14.821	Full match	Full match	No results	67531663.2198	70706299.6517	63148149.6493	71111046.5125	65119977.4456	60649155.9767	76389005.6158	77239668.1597	81426724.2471	69517216.137	70387930.0044	77068774.3385	0.881062966833638	-0.182682967124	0.00536666450351227	0.888888888888889	0.3553440041147
Com_1200_neg	2-Methyl-2-propanyl (4-bromo-1-naphthyl)methylcarbamate	C16 H18 Br N O2	335.05262	0.963	Full match	No results	No results	171164.277865	181938.411179	195462.585643	192631.942859	175533.474867	185783.661269	159091.936283	145300.640674	121938.824151	134782.713379	180028.391751	120349.289425	1.27977348041198	0.355888476158	0.00880153986967137	0.944444444444444	0.718537078031696
Com_1201_neg	Allopregnanolone	C21 H34 O2	318.25678	14.674	Full match	No results	No results	108926.950652	98661.8521674	103419.009607	92792.9926338	97959.6078101	96141.6420481	106113.57255	123600.274724	123695.306296	135396.519847	106423.874007	136687.374131	0.816898800000583	-0.291770731058	0.00533924261947854	0.944444444444444	0.556442145894976
Com_1203_neg	(4S,9R,11R)-9,11-Dihydroxy-29-(4-hydroxyphenyl)-4-methyl-3-nonacosanone	C36 H64 O4	560.47985	14.424	Full match	No results	No results	63554.2845394	70552.1256509	66652.8843143	96208.368047	68420.4750494	73688.3652186	80661.5234217	80290.6570812	131852.681363	82076.559924	67191.8654221	77937.3929295	0.84436054794129	-0.244068923378	0.199309908685434	0.777777777777778	0.437317870622946
Com_1205_neg	2,4-Dimethyl-5-{[(2-methyl-2-propanyl)(diphenyl)silyl]oxy}pentyl acetate	C25 H36 O3 Si	412.24268	10.831	Full match	Invalid mass	No results	117184.557512	139405.458264	154188.694935	159179.18629	138010.101751	125711.072148	119991.600568	145099.796156	147695.441742	131299.717478	173114.562046	148994.434447	0.962460576661337	-0.0552006472003	0.602810452179461	0.583333333333333	0.106934293545814
Com_1209_neg	2-{2-[(1-Carboxy-2-hydroxyethyl)amino]-2-oxoethyl}-2-hydroxysuccinic acid	C9 H13 N O9	279.05817	0.893	Full match	No results	No results	159721.237883	168188.648828	151785.69958	121020.868923	149968.805066	134459.06011	182660.356791	130776.065872	148334.898443	138619.361338	115737.289268	135462.127655	1.039401844911	0.0557535248666	0.602132538734988	0.638888888888889	0.136625767622365
Com_1211_neg	N-Butylbenzenesulfonamide	C10 H15 N O2 S	213.08182	10.917	Partial match	Full match	No results	131894.751821	128096.600396	135614.787561	150537.182803	99842.2844986	135089.546209	106980.926054	106120.611312	141931.721794	135378.707659	121248.625684	113262.662974	1.07745909292792	0.107633096646	0.35188908601362	0.638888888888889	0.208749734871523
Com_1213_neg	Bioside	C20 H30 O12	462.17267	7.031	No results	Full match	No results	137240.244912	143862.313274	153684.66816	159637.360181	163934.180338	127560.874977	170981.805141	177333.277381	150470.1463	174501.27574	124091.949425	169001.888441	0.916740131133209	-0.12541526473	0.253635764705553	0.75	0.234305270646159
Com_1215_neg	mechercharmycin A	C35 H32 N8 O7 S	708.2119	6.734	Full match	No results	No results	155555.927575	154170.963636	160546.472522	134225.406724	145926.189092	180550.498829	122765.021817	145843.262297	164419.775099	164913.845994	135961.868913	149355.048886	1.05402338944049	0.0759068816387	0.402254528351934	0.611111111111111	0.167182148247273
Com_121_neg	Biacetyl	C4 H6 O2	86.03661	1.049	Full match	No results	No results	4396488.5716	4086240.56279	4418174.51871	5491532.64359	4852040.61168	4659510.54511	4943056.23573	5122950.6631	5146448.58045	4665803.57099	4885102.23576	4536335.23713	0.952364384778636	-0.0704144252073	0.296379255301336	0.75	0.146101888342104
Com_1224_neg	Mirabegron	C21 H24 N4 O2 S	396.1624	5.817	Full match	No results	No results	162035.79545	148122.327702	154300.093666	173903.086415	159153.939741	163255.027644	158027.786681	175004.711573	162620.92448	169213.869858	160320.161325	182362.544741	0.953570812265091	-0.0685880176914	0.165558749815233	0.722222222222222	0.134452430749888
Com_1226_neg	Methyl 2,4,5-trihydroxy-3-(4,6,7-trihydroxy-3-oxo-1,3-dihydro-2-benzofuran-5-yl)benzoate	C16 H12 O10	364.04386	0.918	Full match	No results	No results	147794.498735	123036.037508	124011.735409	138357.074246	82069.9568896	108340.815787	124553.284688	132577.407717	99646.3878522	105143.101355	94165.6103604	105267.714723	1.09413515048867	0.129790954673	0.449973398723177	0.666666666666667	0.240011459714736
Com_1228_neg	pseudouridine	C9 H12 N2 O6	244.06879	0.916	Full match	No results	No results	185889.922468	88571.2381362	96432.5906724	108474.926647	88955.2572831	90467.0397395	115967.058309	81140.6460778	94302.2004931	77026.8604128	90623.2460539	90292.3424117	1.19921389330399	0.262089002612	0.284266138756161	0.638888888888889	0.437743877079637
Com_1231_neg	12-Hydroxydodecanoic acid	C12 H24 O3	216.17192	12.193	Full match	Full match	No results	160425.437915	150520.244483	169236.177909	179900.938683	172218.913493	169421.21998	158691.128541	166237.624322	187876.070047	181892.395855	149900.156558	134951.082931	1.02263744485753	0.0322947577767	0.644784196408179	0.583333333333333	0.0780642876811124
Com_1241_neg	Trimethylolpropane diallyl ether	C12 H22 O3	214.15637	11.221	Full match	No results	No results	167021.32403	158927.728287	160060.739019	181863.811417	169755.32965	174584.172394	138425.020433	133117.038987	155164.553826	154170.907341	128656.306133	124239.774549	1.21401433585378	0.279785457955	0.0020547602183539	1	0.550980863343299
Com_1243_neg	Asperuloside	C18 H22 O11	414.11527	7.067	Full match	Invalid mass	No results	119847.32336	132837.275853	135963.338672	179656.414328	129435.537878	146276.7992	138108.074208	131194.043604	133590.121634	133528.970135	136718.45598	131166.839824	1.04937195414948	0.0695261376795	0.519651432673294	0.5	0.112303986367439
Com_1244_neg	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	812.25696	6.479	Full match	Invalid mass	No results	136024.160483	158722.155121	150006.036668	124084.705595	148522.291977	154136.887245	152428.936176	168562.958867	144044.805838	102565.722415	133162.625435	142668.440117	1.03327203462045	0.0472201296439	0.618730612376555	0.583333333333333	0.116568888878028
Com_1252_neg	N-{[2-(2-Chlorophenyl)-3-(2-hydroxyethyl)-4-penten-2-yl]carbamothioyl}benzamide	C21 H23 Cl N2 O2 S	402.11856	5.881	Full match	No results	No results	93876.1284309	93097.7039572	90553.7224536	92584.8485775	126791.417392	145952.100137	126521.718767	88877.6972557	174833.055573	166403.448254	163784.948148	158959.516489	0.731032818435493	-0.451991919994	0.0473763310677514	0.777777777777778	0.867726181258558
Com_1256_neg	3,4-Didehydro-2-pyridinyl dimethylsulfamate	C7 H8 N2 O3 S	200.02584	1.234	Full match	No results	No results	147379.542833	136301.881271	132959.806282	152810.22957	130737.144671	156283.350473	145907.29433	130458.715475	157892.75756	143212.129447	94820.4391283	139361.538516	1.05521951816375	0.0775431551623	0.449268808806319	0.583333333333333	0.18059285717852
Com_1261_neg	tabersonine	C21 H24 N2 O2	336.18226	14.085	Full match	Partial match	No results	98473.6506342	89521.6279574	97750.2790344	105589.272099	97538.217818	85064.0499099	134060.458375	120297.807901	108307.358405	125876.621699	102876.849075	94858.3813183	0.836304726408048	-0.25789937845	0.0227397773411125	0.861111111111111	0.492212473289509
Com_1264_neg	Linamarin	C10 H17 N O6	247.10462	1.043	Full match	No results	No results	118985.309132	102880.359471	116762.892085	130157.152355	103963.920028	102645.678067	60651.6796951	126056.607689	140218.270441	53795.5582505	86389.4933923	104345.130791	1.18188353300726	0.241087874237	0.224075523762452	0.611111111111111	0.62953575372184
Com_1265_neg	(3xi)-3-O-(6-Deoxy-alpha-L-mannopyranosyl)-1-O-[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]-beta-D-ribo-hexopyranose	C21 H28 O13	488.15217	7.897	Full match	Invalid mass	No results	162783.925719	149942.394486	155807.087089	191158.639073	162462.851619	166765.829648	159609.750442	172003.354525	174926.146664	155732.499805	162263.672686	150028.579313	1.01473143287501	0.0210979424557	0.759395573102731	0.555555555555556	0.0375240149155255
Com_126_neg	Ethyl-β-D-glucuronide	C8 H14 O7	222.0732	1.109	Partial match	Full match	No results	6320244.82207	6479129.47363	5085935.86093	6814514.75843	6850607.44095	6351758.59139	5865553.00175	6050884.08567	5780952.07581	5860575.90115	6029197.56301	5350811.51621	1.08484226336698	0.117485289304	0.154682034273256	0.833333333333333	0.217511943549448
Com_1275_neg	(E)-Ferulic acid	C10 H10 O4	194.05738	7.709	Full match	No results	No results	158864.274824	140332.642809	97503.3301288	157623.698964	137658.656223	142994.152953	162343.757882	144548.781555	157891.766232	157780.327886	107851.005633	154054.571644	0.944041693746087	-0.0830775170456	0.541982431943533	0.694444444444445	0.171497953933332
Com_1278_neg	N'-(6-Oxo-1,6-dihydro-2-pyridinyl)-N,N-dipropylimidoformamide	C12 H19 N3 O	221.15354	11.306	Full match	No results	No results	166902.861894	153800.745934	161135.359287	192294.378791	129766.76911	150995.17392	174261.502686	167895.834807	149056.042821	152409.237108	146551.396565	149013.919027	1.01672440133637	0.0239286676823	0.849617466318274	0.583333333333333	0.0596425518023474
Com_1279_neg	1-Allyl-4-tert-butylcyclohexanol	C13 H24 O	196.18198	12.046	Full match	No results	No results	124140.666053	119545.592667	97875.1060421	143683.947706	160685.550861	164939.508546	40340.5531245	44364.9107681	47097.4874815	51665.1834568	38734.5925076	39517.9788741	3.09822781548059	1.63144323069	2.31469720528754e-06	1	3.14049586704006
Com_1280_neg	Benzyl 6-O-beta-D-xylopyranosyl-beta-D-glucopyranoside	C18 H26 O10	402.15168	7.906	Full match	Invalid mass	No results	144250.754097	138579.366529	150125.055359	136147.478253	143458.743744	161860.113533	146522.001129	170092.390103	159582.944022	167817.785125	147931.896212	158337.537809	0.920168077515582	-0.120030687576	0.0427076156797389	0.833333333333333	0.234953396073361
Com_1281_neg	2,2'-(1,2-Ethanediyl)bis(5-benzyl-1H-pyrrole)	C24 H24 N2	340.19462	14.425	Full match	No results	No results	114132.794644	105360.23848	101110.336413	127878.618307	113096.262573	127362.124548	108892.662122	132098.133752	158403.436379	120683.314058	114890.419579	90157.0546993	0.950098749047588	-0.0738506263307	0.656946443407174	0.611111111111111	0.120366063189509
Com_1282_neg	Medrogestone	C23 H32 O2	340.24129	12.885	Full match	Invalid mass	No results	99672.5525829	92957.4401645	123940.372631	134669.713905	145085.136968	164586.195356	102185.105009	111666.442122	106489.656313	110767.418649	91945.1143543	106503.21805	1.20864586781507	0.273391598113	0.118699991449197	0.722222222222222	0.487973760268089
Com_1287_neg	Hydrogen iodide	H I	127.91215	0.527	Full match	No results	No results	165890.109144	48713.1135964	144000.128677	182976.976405	71089.1919693	162969.316511	132733.684709	81026.7755915	90809.8070444	33485.6078356	149697.355694	100576.473705	1.31837442553929	0.398760161813	0.407985095519938	0.694444444444444	0.764918955500712
Com_1288_neg	Desoxycorticosterone acetate	C23 H32 O4	372.2311	10.422	Full match	No results	No results	85435.2786099	91241.1789881	113176.453039	123695.770826	124612.383808	145579.571603	130891.683478	134223.051704	132343.26758	135140.057752	101516.844644	129566.172231	0.895322219075646	-0.159521105022	0.229895218236427	0.75	0.349463229445774
Com_128_neg	Pentaerythritol	C5 H12 O4	136.07335	1.269	Full match	No results	No results	7736410.88188	7395062.27224	7973606.55991	8990957.70774	7684362.21139	8313565.79542	9560593.52513	9330444.35093	9355839.33916	9145529.78202	8511072.99827	8451951.34006	0.884805147284472	-0.176568316525	0.00661544675073002	0.944444444444444	0.345465880513798
Com_1291_neg	2-(4-Nonylphenoxy)ethanol	C17 H28 O2	264.20795	13.78	Full match	Invalid mass	No results	130325.108985	123027.093944	111302.738698	157583.105101	128586.722109	133813.060897	132513.527586	137296.599999	142925.889347	135350.267896	118166.94103	127537.190899	0.988469768808255	-0.0167312513986	0.783539670015657	0.611111111111111	0.0482946693303319
Com_1294_neg	(3R)-5-Oxotetrahydro-3-furanyl beta-D-glucopyranoside	C10 H16 O8	264.08384	6.272	Full match	Invalid mass	No results	118249.606088	118911.338883	111304.045728	130438.363238	113076.177852	104663.689213	145135.82176	122209.487049	100998.805986	101745.963349	83004.8305863	114237.354075	1.04392258524035	0.0620147291196	0.527181424820818	0.611111111111111	0.172388476748125
Com_1295_neg	(E,Z)-Gloxazone	C8 H16 N6 O S2	276.0835	1.091	Full match	No results	No results	88522.5046962	106692.711126	137561.362311	113142.703979	90192.5280821	86356.0576381	149467.647515	94239.0281729	85524.6598494	95506.345354	142956.186466	110730.921681	0.917519344649505	-0.124189519345	0.535795836829087	0.611111111111111	0.255163711110535
Com_1296_neg	Dihomo-gamma-linolenic acid	C20 H34 O2	306.2548	14.67	Full match	No results	No results	151891.334021	143112.523197	128278.473436	158840.93481	128108.691554	122384.540959	153313.091297	124328.022396	146147.44442	120534.774914	111385.396501	136216.073795	1.05138328094189	0.0722886985216	0.451078399851361	0.638888888888889	0.149771842105762
Com_12_neg	Ethyl myristate	C16 H32 O2	256.23943	14.673	Partial match	Full match	No results	78548497.9298	79564334.6812	73473610.8086	75925132.492	70237776.8629	65637369.1595	79873075.2314	74198845.9121	81284550.8951	74300131.711	69975039.8072	86131112.0958	0.951958301845651	-0.071029713621	0.278662463877618	0.694444444444444	0.138603199272489
Com_1300_neg	(2S,4S)-4-hydroxy-2,3,4,5-tetrahydrodipicolinic acid	C7 H9 N O5	187.04765	0.973	Full match	No results	No results	129188.543561	145302.534728	125532.533094	182685.880168	161205.133906	150677.873639	85798.7644304	143435.249218	169123.826481	169124.288162	118417.148104	123625.235438	1.1050838930991	0.144155896824	0.354018862470612	0.666666666666667	0.363313893178989
Com_1301_neg	Lonafarnib	C27 H31 Br2 Cl N4 O2	636.04731	1.153	Full match	No results	No results	38024.0623037	39353.599457	47281.6168417	47499.4430534	46940.4804219	39043.4419023	48553.7765673	37663.6479321	50054.5528312	38300.2627772	44833.1614086	42869.8966305	0.98424306750922	-0.0229134490527	0.823749310618976	0.527777777777778	0.0481388453883214
Com_1306_neg	N-(6-Aminohexyl)-5-chlor-1-naphthalensulfonamid	C16 H21 Cl N2 O2 S	340.09953	1.073	Full match	No results	No results	104343.437018	102417.435902	111393.39026	161387.791628	126503.73694	129738.238094	134526.545358	161158.657629	122143.127781	116527.64084	103987.406193	135210.42688	0.951173693917031	-0.0722192790681	0.579881003474554	0.611111111111111	0.149489650224491
Com_130_neg	D-(-)-serine	C3 H7 N O3	105.04245	1.02	Full match	No results	No results	3793177.13096	3773645.69158	3673161.82346	4198910.10524	3196708.06923	3582709.72593	4280967.18204	4112402.13002	4243042.69928	4242238.3996	3881519.60426	4004133.07826	0.897191108610992	-0.156512771862	0.0268365281472528	0.916666666666667	0.311848490978629
Com_1313_neg	Salidroside 红景天苷	C14 H20 O7	300.12001	6.635	Partial match	Invalid mass	Full match	96701.1549598	96612.6468984	124635.723609	128013.82896	131090.494402	120426.892354	118809.723482	152441.490145	112988.064886	120647.805387	135145.60504	128864.808748	0.907117975127318	-0.140637902388	0.195185304038583	0.666666666666667	0.281667600134422
Com_131_neg	Butyraldehyde	C4 H8 O	72.05736	1.332	Full match	No results	No results	7565581.43708	7172125.99085	7818864.74893	8736208.87485	7526274.85998	8094538.4127	9343598.80684	9145281.53329	9162556.7959	8976854.06329	8335461.68424	8268261.22103	0.881304138374595	-0.182288115237	0.00526578303915183	0.944444444444444	0.356417677839692
Com_1320_neg	Ethyl maltol	C7 H8 O3	140.04696	1.207	Full match	No results	No results	131418.97705	138938.042185	103742.903172	127614.635356	129440.274716	143609.212911	146884.099621	106927.606014	156354.465137	133683.33037	127310.722348	125050.052749	0.973064614349988	-0.0393924875097	0.732475148616179	0.527777777777778	0.074636134868041
Com_1330_neg	decytospolide A	C14 H26 O3	242.18749	12.666	Full match	No results	No results	63280.4310019	56413.1840274	66888.0388161	48845.8652893	67870.8730027	76694.8664325	144835.16996	138465.463082	154517.851409	162740.029943	118987.994856	147711.493478	0.438154802117263	-1.19048742417	2.46076718821858e-06	1	2.32655577337673
Com_1338_neg	N-Acetylvalyl-N-[(Z)-2-(1H-indol-3-yl)vinyl]-N~2~-methylleucinamide	C24 H34 N4 O3	426.2639	14.38	Full match	No results	No results	122625.751886	122396.831596	151362.477495	147040.943983	129478.634021	132032.636593	133326.291767	125494.173934	155708.796641	93212.1058058	98442.1413439	111834.035096	1.12105516312448	0.164857269765	0.189403657405889	0.666666666666667	0.354824791313548
Com_1341_neg	4-Oxo-4H-pyran-3-yl (4xi)-D-xylo-hexopyranoside	C11 H14 O8	274.06772	1.217	Full match	No results	No results	129951.838033	120029.924739	109457.776852	126435.152929	91993.98039	106671.088151	112812.5444	117376.722822	77682.7129181	124311.89953	122325.250066	131349.161635	0.998077547076869	-0.00277618269466	0.957774588698487	0.555555555555556	0.0425304597224802
Com_1351_neg	N-Acetylnorvaline	C7 H13 N O3	159.08928	1.893	Full match	No results	No results	151686.065158	94977.3573678	132619.114647	150395.018526	112039.448096	139733.605867	117300.288401	97771.2054503	113128.838637	132626.45071	126480.995204	134929.937877	1.08198532428844	0.113680931032	0.450769173891208	0.638888888888889	0.199740786513333
Com_1356_neg	5,6,7-Trimethoxy-2H-chromen-2-one	C12 H12 O5	236.06771	7.762	Full match	Invalid mass	No results	107326.467841	96708.6139932	103366.931051	129804.144866	123433.010577	89899.5149237	128260.205789	115925.364799	119165.3463	131147.665539	131205.863629	146571.221509	0.842365894167119	-0.247481069388	0.0289571971979301	0.861111111111111	0.495868602659269
Com_1358_neg	mutremdamide A	C44 H65 N11 O18 S	1067.41918	8.528	Full match	No results	No results	74622.7924322	89430.234804	75576.9124574	105556.68191	87288.8255774	89844.3838408	99577.5119755	96081.4187971	96501.6047594	91590.4051745	86699.0045533	104259.337121	0.908841821482384	-0.137898871118	0.126963740814178	0.75	0.283187968278605
Com_1365_neg	3-(phosphoacetamido)-L-alanine	C5 H11 N2 O7 P	242.02972	1.042	Full match	No results	No results	71391.0392826	56658.8551503	94918.9651451	74745.1843768	77363.7610536	57984.0737335	69711.5668771	64934.3374008	76704.9211208	72503.8339383	77759.8448593	82047.046152	0.976108653999702	-0.034886346831	0.681112505500152	0.583333333333333	0.105759076095124
Com_1371_neg	Icosa-5,8,11,14-tetraenoic acid	C20 H32 O2	304.23918	14.411	Full match	No results	No results	50339.0072	40843.7320185	61706.1188744	69095.0853971	73510.5560769	55043.2612373	102211.045061	82902.8762016	64430.1060024	62321.1963879	82799.5983026	68231.4736027	0.757270611512437	-0.401119153828	0.0383410794729674	0.833333333333333	0.79460777834938
Com_1375_neg	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	934.25897	7.789	Full match	No results	No results	109891.174021	104390.191995	120197.386849	121124.847481	128659.067161	121942.765035	123023.821527	119875.348753	121010.033695	150409.273339	121142.530872	126074.001486	0.927344670399551	-0.108822443354	0.145984275146032	0.694444444444444	0.210545088048976
Com_1376_neg	dihydrosanguinarine	C20 H15 N O4	333.09994	6.531	Full match	No results	No results	117516.504887	118796.411227	109010.856606	129047.902432	123048.521361	133996.357792	110517.628709	124686.398513	133704.829566	131244.801762	120692.908545	131648.923988	0.971987956037234	-0.0409896574689	0.511972764611855	0.638888888888889	0.101135638386329
Com_1377_neg	AICAR	C9 H15 N4 O8 P	338.06284	0.947	Full match	No results	No results	108052.340938	127358.381663	119219.420797	97471.4394657	105659.97923	116675.571955	104930.61399	102368.478302	110216.103618	142419.850944	90558.7933814	86522.0810224	1.05874454867158	0.0823545413405	0.439796690733323	0.694444444444445	0.187462036583791
Com_137_neg	Glycol palmitate	C18 H36 O3	300.26568	13.641	Full match	No results	No results	8632408.09904	8019997.2286	8221289.55968	9274390.68891	8975314.06771	8598743.50355	8393743.86214	8369409.88903	8577207.21666	8367917.74385	7500393.38877	8387950.95008	1.04285614556448	0.0605401622735	0.187345484879683	0.722222222222222	0.117302596696095
Com_1381_neg	Boc-D-Asn-OH	C9 H16 N2 O5	232.10526	1.005	Full match	No results	No results	76024.7527807	105957.460631	137563.982894	126478.908705	89140.9897196	71028.2990988	100573.892015	97638.5125198	79947.0351979	121102.864227	105697.753347	98373.4005789	1.00474188180037	0.00682492063262	0.887626796420009	0.5	0.0817032320311449
Com_1385_neg	cis-11-Methyl-2-dodecenoic acid	C13 H24 O2	212.17708	13.183	Full match	Invalid mass	No results	102466.069909	84431.9659679	82919.6029547	93843.7413391	87628.012105	96986.1592256	92085.1556363	110111.084585	102260.746546	86504.2891353	83987.1430626	87139.6883918	0.975426351002785	-0.0358951477878	0.688729861371255	0.472222222222222	0.0642679450979088
Com_1386_neg	Rimexolone	C24 H34 O3	370.25172	10.826	Full match	No results	No results	95834.0154165	109859.510775	105290.802992	118077.197405	112270.942825	131400.7676	113498.096669	125253.442035	135222.423951	127214.470201	100036.340389	123717.909239	0.927981278062418	-0.107832395482	0.250979679318909	0.722222222222222	0.219921068903327
Com_1389_neg	9-Oxononanoic acid	C9 H16 O3	172.10958	12.656	Full match	No results	No results	50954.4337841	52752.7000591	52272.4508603	55005.6362126	60264.8471671	53974.8005963	72902.0239618	71895.9540557	65556.8045263	68943.1662226	53878.7384971	66271.938328	0.814184472904144	-0.296572386401	0.00446251756231711	0.916666666666667	0.5665197054003
Com_1399_neg	Sibiricose A5 西伯利亚远志糖A5	C22 H30 O14	518.16255	6.328	No results	Invalid mass	Full match	117993.313895	114428.025253	118171.531725	120585.820735	89243.3176681	120448.157541	118316.522147	106468.528072	113331.527922	117949.260535	103450.022989	128777.317555	0.989215333484327	-0.01564349227	0.819351433875755	0.583333333333333	0.0379577837587127
Com_13_neg	D-(+)-Malic acid	C4 H6 O5	134.02134	0.935	Full match	Full match	No results	2282057.84916	2254536.998	2871739.92427	2970820.50605	2049940.66833	2073311.44548	1638411.39835	1666655.4818	2015548.63836	1966487.02814	1991501.75121	2227365.11058	1.26042464363342	0.333909867101	0.0216593789520666	0.944444444444444	0.634093654757046
Com_1403_neg	Elacytarabine	C27 H45 N3 O6	507.33094	14.82	Full match	No results	No results	19490.7442345	10312.4946135	10091.7546519	14233.8952517	11470.1980831	11060.4819918	23493.3702799	20057.9047389	10595.4382736	10144.0460258	10155.1756048	13525.9639348	0.871409732219313	-0.198576869004	0.572991521951242	0.555555555555556	0.354865768181853
Com_1406_neg	Phenylglyoxal	C8 H6 O2	134.03631	7.704	Full match	No results	No results	119157.140045	108682.03847	79042.1289488	122140.665387	100500.443626	103169.560215	120327.901455	106288.483553	117405.552233	119853.007479	76717.5661242	117574.098421	0.96129455336265	-0.0569495353101	0.704525865325154	0.583333333333333	0.105859846649848
Com_1407_neg	p,p'-Methoxychlor olefin	C16 H14 Cl2 O2	308.03705	0.888	Full match	No results	No results	111558.406889	118923.376275	87910.0305614	109492.793952	92083.9622549	101575.615026	107104.282505	103227.962628	99526.6552898	104991.821955	96063.6627887	98288.3625093	1.02025834146281	0.0289345058794	0.77551661737391	0.583333333333333	0.0441580062063434
Com_140_neg	Succinate	C4 H4 O4	116.01069	0.933	Not the top hit	No results	No results	150019.828114	164175.383369	131508.563236	172448.618648	137037.837238	147160.668245	126095.816823	148439.005318	116497.732159	158696.50498	128979.643825	155547.319621	1.08162347561063	0.113198369399	0.25633185532103	0.694444444444444	0.227648665730367
Com_1416_neg	Valclavam	C14 H23 N3 O6	329.15779	5.648	Full match	No results	No results	67669.218277	56238.7853448	61958.9993389	75367.9921569	73453.7220478	87727.1330189	100410.403707	128341.36475	107229.433183	133251.823184	116690.768369	133812.183911	0.586903897570848	-0.768803805945	7.60296357498117e-05	1	1.50623933808121
Com_1424_neg	Diftalone	C16 H12 N2 O2	264.08891	11.848	Full match	Partial match	No results	94468.1368277	105867.300437	123715.183562	133134.745476	121628.50416	129450.788255	122239.896615	108418.157722	114434.28675	120436.262844	114636.551299	115903.502701	1.0175212612258	0.0250589400881	0.85148598455603	0.638888888888889	0.0378251591382094
Com_1428_neg	7-Hydroxy-9-methoxy-6-(1,3,4-trihydroxy-2-butanyl)-1,2-dihydrocyclopenta[c]chromene-3,4-dione	C17 H18 O8	350.1012	1.204	Full match	No results	No results	122623.012338	124911.107581	95156.3053146	147777.965599	114180.600715	128794.642852	121535.651233	121353.126304	104009.897296	93682.4746548	90424.9837929	129379.311741	1.11062961779162	0.151377774724	0.244826782396723	0.722222222222222	0.295746901946706
Com_1435_neg	Tipelukast	C29 H38 O7 S	530.23515	7.411	Full match	No results	No results	84742.6372393	102217.111769	101562.07495	121850.769207	116236.772251	127728.226816	120262.2299	97934.04959	123386.689664	127830.643198	103342.501232	105250.192122	0.965090717778717	-0.051263533918	0.613785857513021	0.611111111111111	0.122723558293441
Com_1439_neg	Zizybeoside II	C25 H38 O16	594.21513	6.686	Full match	No results	No results	102812.890187	91922.3320156	109244.875855	110184.929456	107021.740091	111536.931303	114093.514151	121539.181194	118569.59608	114838.087209	119465.417204	117046.415384	0.896777997211202	-0.157177213381	0.0114619074775059	1	0.310512794679963
Com_143_neg	methylpropiolate	C4 H4 O2	84.0208	1.053	Full match	No results	No results	2880357.95671	3224201.11613	4402757.24187	3608902.38736	3204418.60965	3076754.37686	3320627.66495	3303725.49177	4036822.3336	3019002.33137	4796893.6404	3245963.11713	0.938975243730077	-0.0908409734499	0.539197686179455	0.666666666666667	0.168757751591592
Com_1443_neg	Olodaterol	C21 H26 N2 O5	386.18264	10.423	Full match	No results	No results	72705.7317893	72072.990895	67841.656342	99046.2431385	100098.431111	100813.175068	94989.8898061	75594.8720341	94656.3138265	55536.6278961	84414.7894726	86977.8637562	1.04146505629725	0.0586144342394	0.722264131876649	0.583333333333333	0.118741052718822
Com_1446_neg	Etretinate	C23 H30 O3	354.22051	10.423	Full match	No results	No results	66422.070593	77904.2188137	84818.5073218	95220.3356619	101424.169826	98837.5764655	99760.570074	106792.013698	100942.763695	105189.685612	82116.1038766	103843.135857	0.876358302430682	-0.190407253083	0.110236792241245	0.833333333333333	0.392798264353995
Com_1448_neg	Methylphenobarbital	C13 H14 N2 O3	246.09962	6.808	Full match	No results	No results	68893.9852172	70890.9510116	89245.2673198	78639.6880616	74968.8482796	98310.0717964	82591.6083638	100821.197476	79643.000603	84993.7201414	85591.7834693	109454.318575	0.885569292650648	-0.175322897733	0.138952603461655	0.777777777777778	0.346640290556774
Com_1450_neg	Methyl N-{[(2-methyl-2-propanyl)oxy]carbonyl}alanylglycinate	C11 H20 N2 O5	260.13627	5.574	Full match	No results	No results	43913.1817224	48080.5860453	47892.8787078	41586.38836	50260.5890632	58779.9783549	88426.9707713	106704.786089	99294.941543	108785.315262	102876.01603	127721.52031	0.458361036451992	-1.12544368366	5.40846841694407e-07	1	2.18560008575409
Com_1458_neg	(1S,4aS,5R,7S,7aS)-4a-Hydroxy-1-(alpha-L-idopyranosyloxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-5,7-diyl diacetate	C19 H28 O12	448.16017	5.988	Full match	No results	No results	63093.4473601	47210.3348294	77671.2971827	76570.5476708	35008.0849629	98066.6101008	89850.7833491	71643.8374507	93640.9292882	93422.7727909	86819.8660952	101238.819712	0.740975995301134	-0.432501289227	0.0729088784916827	0.805555555555556	0.979337671223683
Com_145_neg	N-Acetyl-b-D-glucosamine	C8 H15 N O6	221.08901	1.049	Full match	No results	No results	4135588.6243	3927226.9084	4052196.71208	679977.514311	4096404.05142	3682936.61441	4038682.25128	3690759.00217	4572204.23932	4158228.77759	3549390.02685	3498919.62614	0.875198632612582	-0.192317610784	0.396332337635712	0.472222222222222	0.771022831096891
Com_1461_neg	(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	452.14198	7.079	Full match	No results	No results	89219.1941574	82766.2692808	86286.7035384	88256.0085714	88600.6125394	89936.1074272	102319.230866	101044.738874	105582.075536	99353.1326944	103454.282059	112533.401141	0.841063504892958	-0.249713358931	2.58237083477422e-05	1	0.483658797731271
Com_1462_neg	Methyl acetyl ricinoleate	C21 H38 O4	354.27603	14.792	Full match	No results	No results	44078.3887159	54459.3517495	43497.0342507	58665.0991758	49494.4859589	49349.8808591	130334.340125	126007.404577	119514.172847	112094.842014	122194.187181	124495.870796	0.407742441691365	-1.29426996089	6.20917110670372e-07	1	2.52595474836083
Com_1465_neg	(-)-pinellic acid	C18 H34 O5	330.23999	10.528	Full match	No results	No results	106036.479455	109603.211211	96956.4812943	114449.90003	115546.812337	122908.164065	105869.089697	98336.314725	95581.6458961	96014.820321	96102.7277728	99846.3548306	1.12463029378438	0.169450813901	0.0163604279404518	0.916666666666667	0.323500719522314
Com_146_neg	Sialic acid Neu5Ac	C11 H19 N O9	309.10502	1.046	Full match	Invalid mass	No results	2837145.85919	2624220.79436	3019009.77852	3558569.63491	2897763.70702	2605204.23213	3313329.145	3196367.62785	2904318.84796	3055070.98815	3099308.55588	3126178.83495	0.938342537590161	-0.0918134268662	0.217295651447935	0.805555555555556	0.195135281805435
Com_1471_neg	(3beta,12alpha,22E,24S)-12-Hydroxyergosta-5,22-diene-3,28-diyl bis(hydrogen sulfate)	C28 H46 O9 S2	590.25656	7.418	Full match	Invalid mass	No results	80761.9290031	82005.7645242	98303.095515	117194.941465	99052.9183788	121656.278251	115853.239558	94339.4895237	96722.4119661	101148.80412	98964.1686276	100817.441591	0.985406443839733	-0.0212091890326	0.754538676569576	0.527777777777778	0.0714409625106245
Com_1473_neg	(2Z)-3-[(1S,2R,3R,4S)-2-(1,3-Benzodioxol-5-yl)-4-[(E)-2-(1,3-benzodioxol-5-yl)vinyl]-3-(1-piperidinylcarbonyl)cyclobutyl]-1-(1-piperidinyl)-2-propen-1-one	C34 H38 N2 O6	570.27107	9.303	Full match	No results	No results	126155.81568	87117.1898096	106251.915055	93031.4886189	95673.2707197	65016.7801477	55354.1808727	74045.2022339	60904.1839659	63110.2466026	51029.2363333	58715.3943901	1.57850235585288	0.658556413818	0.00274954843642619	0.972222222222222	1.2433703994211
Com_1479_neg	balgacyclamide A	C25 H36 N6 O5 S	532.24685	14.535	Full match	No results	No results	83552.1404011	108600.461458	98436.9513885	116809.610629	74033.9548752	78790.3304738	126912.437586	99965.3082519	117751.893602	84737.6226723	78705.7390068	104511.222396	0.914524775076716	-0.128905840828	0.419816834655924	0.666666666666667	0.259752961747941
Com_147_neg	pentiapine	C15 H17 N5 S	299.12069	1.044	Full match	Invalid mass	No results	3932341.12576	3657795.374	3994407.85126	503961.136074	3847985.28189	3536481.47237	3778356.09092	3515708.43264	4319449.83164	4022620.05529	3348321.11075	3315068.1754	0.873246106341191	-0.19553978999	0.399012390522719	0.5	0.874156175551628
Com_1485_neg	trans-N-p-coumaroyl tyramine	C17 H17 N O3	283.11992	9.205	Full match	No results	No results	48757.7462261	78407.4017036	75496.9736739	94379.6761878	83654.8114908	100726.14331	111602.327232	114673.434186	100160.486022	121628.775869	110858.62571	118539.570126	0.710625667914171	-0.492838294899	0.0162639631970286	0.972222222222222	1.02391606827752
Com_1488_neg	Ascorbyl glucoside	C12 H18 O11	338.08397	6.549	Full match	No results	No results	61629.7802962	60348.1286806	65206.5053186	73269.5377152	70726.5075646	53858.5833494	119973.435378	119118.495749	120616.605875	118691.606107	117043.050116	117998.524053	0.539692358324157	-0.88979083501	3.51832628869572e-05	1	1.74248379224214
Com_1489_neg	WIN I(S)	C21 H28 N2 O3	356.20842	13.249	Full match	No results	No results	102665.492417	81509.2771953	95716.9921102	112809.14384	95122.577632	118514.995157	66652.0472172	64483.0942926	64654.9738314	61947.2210239	80290.2883989	64681.4997962	1.50564872105564	0.590385217882	0.000192507783960656	1	1.13617978044423
Com_1491_neg	2-Methoxy-4-[(E)-(5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-ylhydrazono)methyl]phenol	C18 H18 N4 O2 S	354.11537	1.0	Full match	No results	No results	113395.796404	102150.31352	92213.6767953	81595.0592038	59736.1311419	111022.734247	78176.7908293	51929.777604	76179.584332	78583.5843625	96816.8694074	62502.7647399	1.26097954506233	0.334544873226	0.114860477394288	0.805555555555556	0.639144686292523
Com_1492_neg	4-(1,1-Dimethylpropyl)phenol	C11 H16 O	164.11976	12.912	Full match	No results	No results	57968.2147084	60625.5846611	66705.6287078	71939.5203577	65321.6245623	76450.96316	96946.0838002	122072.590579	91601.5917107	44089.1909789	31939.7926903	69233.5982166	0.875250161152298	-0.192232672603	0.865805604753236	0.611111111111111	0.11462256076552
Com_1497_neg	5-O-methyl embelin	C18 H28 O4	308.1978	11.017	Full match	No results	No results	18656.2400938	17233.2140817	17900.3478698	15275.1915494	17144.0454156	16629.1442785	67774.663113	67625.4662405	65646.9413514	68219.3708872	52492.0718415	82219.093943	0.254564068430979	-1.97389929684	1.05459317697463e-07	1	3.81446441602096
Com_1501_neg	N-palmitoylsphingomyelin	C39 H79 N2 O6 P	702.56555	14.823	Full match	No results	No results	47616.4038044	38696.9890935	50481.6439436	55961.1986627	41150.1075433	44049.6262636	64098.3726852	51370.9241611	54088.8058857	37597.6943003	63480.7308935	60223.2970042	0.840101905300552	-0.251363755859	0.127549409854578	0.777777777777778	0.471936257800571
Com_1503_neg	(1R,2R,5R,8aS)-5-(Hydroxymethyl)-2,5,8a-trimethyl-1-(3-oxobutyl)decahydro-2-naphthalenyl L-galactopyranoside	C24 H42 O8	458.28691	12.376	Full match	No results	No results	60121.255778	61747.2168062	57399.2070918	67894.1292039	64815.2681698	70785.3286714	78433.3806751	72264.7358166	73120.152604	75120.0252565	67248.9656339	80459.636387	0.856968690097793	-0.222685599378	0.00396385461521059	0.944444444444444	0.43524766398132
Com_1507_neg	CDP-glycerol	C12 H21 N3 O13 P2	477.05408	0.947	Full match	No results	No results	119806.738212	119520.613357	112057.081734	118741.176179	91410.2910988	91793.1124164	43135.9346564	26641.0770343	36362.9848769	44629.6267642	48193.8875727	43961.9458569	2.68942177451125	1.42729602679	9.07040638612222e-06	1	2.80238001223807
Com_1509_neg	Undecanoic acid	C11 H22 O2	186.16149	12.744	Full match	Full match	No results	101368.339297	92642.5656978	91708.1998409	24087.7155027	90856.0832972	76471.1408016	80815.875617	61719.3559539	83816.4735117	59268.802777	71836.9693413	70225.8769195	1.11562453820187	0.157851571957	0.921504549043336	0.777777777777778	0.0856346448542284
Com_1510_neg	(1S,3R,5R,7S)-5,7-Dihydroxy-3-methoxy-7-methyloctahydrocyclopenta[c]pyran-1-yl D-glucopyranoside	C16 H28 O10	380.1675	7.843	Full match	Invalid mass	No results	107190.905021	114914.041608	97718.3454174	117332.133765	104047.75735	115134.985088	103318.483433	99514.0524234	102048.672881	109344.717718	90764.0028195	100748.043766	1.08353479137931	0.115745477884	0.0652514478515184	0.805555555555556	0.224149856954429
Com_1516_neg	Coumarone	C8 H6 O	118.04164	7.496	Full match	No results	No results	82821.2465761	88567.185015	71878.138686	97539.5046846	70758.3407654	88465.410955	83340.7074402	101249.296153	95062.7742456	96315.5048949	72611.1465114	91714.7644958	0.925476957692222	-0.111731024226	0.301143723242711	0.722222222222222	0.222168002961786
Com_1517_neg	(2Z,4E)-5-[1-Hydroxy-2,6,6-trimethyl-4-oxo-3-(undecylsulfanyl)-2-cyclohexen-1-yl]-3-methyl-2,4-pentadienoic acid	C26 H42 O4 S	450.28181	10.494	Full match	No results	No results	14863.5280022	14349.0245211	14112.2122688	12592.8268835	15132.2652823	14632.5506489	14350.5267106	12748.8506146	15006.7573278	13066.4765817	14048.1872362	16438.319013	1.00027189309888	0.000392205508836	0.96395534015515	0.527777777777778	0.0152865067038003
Com_1525_neg	Aspartame	C14 H18 N2 O5	294.12064	6.436	Full match	No results	No results	43454.5620063	38878.6499999	45629.183256	62303.9516002	52674.705626	65045.1816048	60420.5373335	74663.1199613	90954.5687244	119976.851735	88322.714115	90409.2977222	0.586923186811797	-0.768756390968	0.00183782540038428	0.944444444444444	1.48838478654177
Com_1540_neg	Tobramycin	C18 H37 N5 O9	467.26056	14.682	Full match	No results	No results	21069.6157289	15360.1697593	19311.6288932	24507.3121389	22640.5480331	16943.1504043	19995.6447277	16669.430898	22873.1560816	35903.5395502	19561.2174012	20853.2963096	0.88205286185811	-0.181062975096	0.429480545098008	0.583333333333333	0.302471771192563
Com_154_neg	Hopantenic acid	C10 H19 N O5	233.1255	1.811	Full match	No results	No results	5349329.58656	4533966.18994	4844164.32888	5659753.01682	5111865.48211	4835481.4555	4128262.23653	4360424.37482	5189584.53572	5290860.02837	4822925.36705	4899402.48855	1.05726794956619	0.0803410536562	0.294898314583734	0.666666666666667	0.165304970409064
Com_1554_neg	Diethyl 5-({4-[(trimethylsilyl)ethynyl]phenyl}ethynyl)isophthalate	C25 H26 O4 Si	418.15994	8.494	Full match	No results	No results	55308.3149086	69002.1773535	70353.1602297	89665.4744183	93411.7524055	92680.173034	75709.5169215	111387.955025	97071.6306538	99033.9808801	85085.3068875	104400.982502	0.821424448636429	-0.283800206979	0.0792368870197152	0.833333333333333	0.58994852820166
Com_155_neg	DL-Malic acid	C4 H6 O5	134.02132	1.02	Full match	Full match	No results	1794821.34487	1698688.05294	2338159.61703	2109713.08081	1853070.45073	242869.939261	1149044.01626	528544.805859	656975.747613	740161.295288	1560517.76882	1761329.25307	1.56917190862961	0.650003413582	0.406452649867991	0.805555555555556	1.03685221970328
Com_1568_neg	(3R,3aS,10S,10aS,19cS)-3,6,10,13,15-Pentahydroxy-8-methyl-3,3a,11,19c-tetrahydrobenzo[e]naphtho[2',3':5,6]fluoreno[1,9a-b]oxepine-5,14,19(10H)-trione	C30 H22 O9	526.12575	6.321	Full match	No results	No results	49107.9309971	33138.5026822	51457.8860913	44774.9783918	48876.1402449	56510.6866333	59865.9951196	63890.3090643	67846.5023548	79348.1212767	74711.3060763	62301.9362861	0.695811411371946	-0.523231755403	0.00273969048717245	1	1.03937109355272
Com_1569_neg	(4R)-N-tert-Butyl-3-[(2S,3S)-2-hydroxy-3-({N-[(isoquinolin-5-yloxy)acetyl]-S-methyl-L-cysteinyl}amino)-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide	C33 H41 N5 O6 S2	667.25006	6.945	Full match	No results	No results	37786.8479553	50482.0608534	65181.235535	75859.5607642	68344.1054861	72156.6135273	84764.1333029	83241.7375541	45857.4401262	92587.8607016	87765.3596488	106487.201562	0.738581320300258	-0.437171319551	0.093841804016581	0.861111111111111	0.838235208027944
Com_1574_neg	ACETYL ARGININE	C8 H16 N4 O3	216.12145	1.161	Full match	No results	No results	88408.2121754	78236.8274924	79156.6463549	87907.6603924	92542.9885017	104094.476715	88326.4212712	88555.233932	91589.1655712	94202.4277588	83095.1096988	70360.9614128	1.02754637538667	0.0392035073187	0.667847427365969	0.5	0.079583439254598
Com_1575_neg	1-hexadecanoyl-sn-glycero-3-phosphoethanolamine	C21 H44 N O7 P	453.28424	14.1	Full match	No results	No results	72539.7096514	67625.3115839	71219.6752068	66589.143851	77432.5057178	81324.1159	53516.7929042	59129.2593955	58682.1381496	83001.4289688	52912.339856	64273.9207977	1.17553645843213	0.233319283851	0.055076293206702	0.833333333333333	0.485844161495805
Com_1580_neg	1-[(3R)-1-Methyl-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea	C24 H22 N4 O2	398.17516	13.248	Full match	No results	No results	89463.7693508	87847.2611885	111007.988325	99873.0411709	99712.0275342	98824.2369596	61588.7663852	56411.4924426	64141.3062444	74911.0817786	62350.8140628	64662.5718801	1.52767564541215	0.611338264297	9.32701301295748e-06	1	1.18917778600155
Com_1581_neg	Kanokoside C	C27 H42 O17	638.24204	8.017	Full match	No results	No results	68285.7982342	58648.5492543	83233.0007065	80359.6438325	90916.6937824	77224.4431363	98650.5757094	64525.431437	64492.3699063	106834.06551	79367.1615024	46211.7580053	0.996928297382358	-0.00443835027479	0.859277793166708	0.527777777777778	0.0966630220516486
Com_1582_neg	Ursolic acid	C30 H48 O3	456.35921	14.752	Not the top hit	Full match	No results	107755.768872	99143.0532922	81673.5477862	94891.1315644	92127.7308972	74808.4584401	89738.5114996	99714.8497691	104718.005122	91826.9946914	73565.7819044	80892.4491537	1.01839758984625	0.026300910054	0.817197921503805	0.583333333333333	0.0554179484761446
Com_1584_neg	6-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2(1H)-quinolinone	C17 H16 N6 O	320.13984	8.196	Full match	No results	No results	33296.1121101	36876.5604277	47851.4992546	54043.5310617	58427.4973405	53314.7156378	72961.3949959	75863.6869476	93855.1005197	84640.3927157	80579.6072343	104116.17644	0.554298531531433	-0.8512649093	0.000496069845426581	1	1.69181154650782
Com_1586_neg	4-Methoxy-6,6',7,7'-tetrahydro-5H,5'H-8,8'-bi[1,3]benzodioxolo[6,5,4-de]benzo[g]quinoline	C35 H26 N2 O5	554.18307	1.147	Full match	No results	No results	52399.4912324	54546.5874768	52879.0646445	58888.9239795	62601.2742946	60054.7488579	68329.1029733	55444.9273847	64940.7527677	108663.611461	68219.167471	43346.8425559	0.834759166856069	-0.260568063646	0.305822493793198	0.75	0.401667670248984
Com_158_neg	Adenine	C5 H5 N5	135.05427	2.328	Full match	No results	No results	436614.468259	387399.965698	434713.17718	417046.648091	409706.85541	372176.726645	418266.415462	387337.426021	393732.096216	443809.935738	377978.859905	374691.93202	1.0258121486569	0.0367665623153	0.507426789142612	0.583333333333333	0.0768017747939468
Com_1590_neg	limonoic acid	C26 H34 O10	506.21687	14.337	Full match	No results	No results	76630.3674693	69849.4844546	86481.0282693	85390.5570035	65806.17386	74285.9141796	77101.7079976	74257.1704101	67526.4146353	80972.4219081	63615.4348274	83057.7164175	1.02667824319018	0.037984117698	0.681977637204421	0.416666666666667	0.0742410794668882
Com_1592_neg	Cardanolide	C23 H36 O2	344.27271	13.638	Full match	No results	No results	72217.2945664	66751.5228273	30449.0813393	79302.6342445	81507.7969271	82172.2032723	84516.0178635	104469.688818	92770.2697735	87089.8387657	88618.9335601	84513.8748315	0.760916602998548	-0.394189752898	0.0961498032491329	1	0.90261516619042
Com_1596_neg	8,8a-Deoxyoleandolide	C20 H36 O6	372.2504	11.083	Full match	No results	No results	86747.5537129	98110.7840365	96483.3398392	101794.095617	96966.3688788	53677.859867	86936.5720581	103845.405186	96902.7784602	50820.1012298	82448.0010623	82706.4297777	1.05980375009149	0.0837971374465	0.682019028411948	0.638888888888889	0.197303536914362
Com_15_neg	Fluvoxamine	C15 H21 F3 N2 O2	318.15429	1.093	Full match	No results	No results	122556936.042	114283362.746	122250137.868	130348067.409	124118332.769	116995984.638	105351304.144	104041266.667	114138624.592	117365054.0	107743548.651	100846006.144	1.12481722733587	0.169690595542	0.00317750362429144	0.944444444444444	0.331039996989947
Com_1600_neg	DIETHAMINE	C11 H13 F3 N4 O4	322.08897	1.024	Full match	No results	No results	74773.0100056	60083.9486036	81876.809265	65630.5588612	89352.4403887	71430.5913444	93432.9598577	57709.4353855	60447.9113755	73511.9666517	64969.8459055	81411.96391	1.02703060400093	0.0384791724862	0.741734726778906	0.583333333333333	0.104727607322688
Com_1603_neg	Dimethyl(2-methyl-2-propanyl)silyl (2Z)-4-oxo-2-[(1Z)-1-propen-1-yl]-2-pentenoate	C14 H24 O3 Si	268.14998	13.166	Full match	No results	No results	90848.8622104	89559.2518535	85895.6218051	104533.236867	78777.9656995	75888.4279734	92889.6689247	78010.3799803	93223.2617069	87740.3263313	76707.0109142	96370.0454774	1.00107187932131	0.00154556679864	0.993248825599712	0.555555555555556	0.0183413134052231
Com_1610_neg	1-Naphthyl acetate	C12 H10 O2	186.06762	11.728	Full match	No results	No results	81324.9054305	86010.4590312	84138.6266027	96041.357436	83924.5611715	64431.6583063	77061.7813608	83311.7628974	97196.5812487	88675.5601159	86365.0061698	77199.0216554	0.972660102186889	-0.0399923541765	0.640120776184084	0.555555555555556	0.0882222934438879
Com_1611_neg	Queen Bee Acid	C10 H18 O3	186.1251	8.078	Full match	No results	No results	82806.0504627	90810.7708092	104585.953429	109134.95929	98072.2954051	84799.1516499	75664.4784812	76574.6298217	58634.1725835	69702.2197329	61031.7463501	59427.6511541	1.42184429263885	0.507763482863	0.000405819287608315	1	0.989430697279418
Com_1617_neg	N-Feruloyloctopamine	C18 H19 N O5	329.12545	8.92	Not the top hit	Full match	No results	73850.1021959	76695.7754877	47144.4339754	88552.9518623	71412.7090087	92516.4598262	80151.7662578	80433.6091655	77439.0972308	70868.4776602	81178.0340074	84597.9151314	0.948392517131154	-0.0764438149653	0.495056550877651	0.583333333333333	0.213278376139336
Com_1622_neg	(1S,4R,4'S,5'S,6'R,9S,10E,12E,14S,15S,16E,19R,21R)-6'-[(2S)-2-Butanyl]-4',9,15-trihydroxy-5',6,10,14,16-pentamethyl-3',4',5',6'-tetrahydro-3H,7H-spiro[2,20-dioxatricyclo[17.3.1.0~4,9~]tricosa-5,10,12,16-tetraene-21,2'-pyran]-3,7-dione	C34 H50 O8	586.3497	13.823	Full match	No results	No results	8043.86419341	5488.88624622	103042.383782	5943.13378272	5926.13890891	7515.30890187	6803.7603467	7318.8650491	5276.87138232	6791.7838939	4898.72080605	5005.37002982	3.76668005163518	1.91329349346	0.290419862603137	0.75	1.56665579316888
Com_1625_neg	(2R)-Amino(3,5-dihydroxyphenyl)acetic acid	C8 H9 N O4	183.05261	5.168	Full match	No results	No results	76988.8166054	66948.1541316	66705.8221516	74181.9158296	66631.4954371	78952.9058044	79841.743722	95320.1509125	88231.9365531	92697.9025051	84650.4826072	97317.6055122	0.799927986650537	-0.32205796736	0.000520501351453758	1	0.626759750939123
Com_162_neg	Iminodiacetic acid	C4 H7 N O4	133.03723	0.969	Full match	Invalid mass	No results	2762108.56815	2510366.96867	2675513.63438	2728000.13964	2669597.74122	2508217.9634	1933552.10442	1646865.49709	1843716.11053	1858960.41819	1753261.44497	1875950.88602	1.45283722298315	0.538873071346	3.72808536502575e-07	1	1.04805103865687
Com_1644_neg	Methylsulfonylmethane	C2 H6 O2 S	94.00849	12.904	Full match	No results	No results	23360.6699114	20547.5354799	21642.231291	23950.4308178	19929.9871243	21703.4521598	20191.1213441	18290.8122841	17196.3342335	26045.5829218	19239.3170486	20725.135364	1.0776245813279	0.107854665114	0.250931272755416	0.75	0.22860610132161
Com_1647_neg	hexadecandioic acid	C16 H30 O4	286.21352	11.843	Full match	No results	No results	67984.7113648	31429.1960973	55846.6601021	92021.1738525	87731.5464923	68686.3644501	65946.4332781	58798.6225924	76957.8609984	39678.4735896	82048.5355462	52872.3921092	1.07280671132328	0.101390167674	0.831951770407329	0.611111111111111	0.118251312911877
Com_1649_neg	3,4-dihydroxyphenylacetic acid	C8 H8 O4	168.04174	1.194	Full match	No results	No results	77617.2641216	58814.6868549	60287.4137939	78955.4054648	73810.2567986	79681.1212626	64392.8049727	58966.8894679	76087.0218089	65500.128823	70829.1021745	95042.6411224	0.996164417883513	-0.00554421475399	0.995308655749232	0.555555555555556	0.0717082830319191
Com_1652_neg	Phloionolic acid	C18 H36 O5	332.25541	11.434	Full match	No results	No results	97874.7217503	85040.803977	87921.3641746	92900.6366532	71584.0153226	83371.859462	55546.946597	58569.1633691	64907.1558785	66121.0746885	53610.6929397	53359.3933193	1.47308193550943	0.55883767794	6.49288570954758e-05	1	1.08233431413244
Com_165_neg	muramic acid	C9 H17 N O7	251.09964	1.033	Full match	Invalid mass	No results	3212069.64683	3200848.88318	3200655.80106	4051816.24318	3566915.01019	2876895.59777	2365553.10622	3544984.08665	3014777.17752	3420812.64539	3110150.08332	2893519.63434	1.09588141352889	0.132091691209	0.244379209296998	0.694444444444444	0.266644086666168
Com_1660_neg	Isopropyl 2-[4-(4-chlorobenzoyl)-2-(1-piperazinyl)phenoxy]-2-methylpropanoate	C24 H29 Cl N2 O4	444.1837	5.534	Full match	No results	No results	65708.464448	82613.9279816	83633.4521876	95335.0176148	73606.1016097	86480.0731191	83020.0126006	95017.9719679	72005.7892991	80885.42342	90966.6538819	74859.6067953	0.981120648291569	-0.0274975394933	0.765381628110636	0.5	0.059967018430797
Com_166_neg	trans-Aconitic acid	C6 H6 O6	174.01601	0.952	Not the top hit	Full match	No results	6006321.70458	5369245.8956	5515343.21433	6209621.31619	5614442.73288	5508818.98865	5667004.04622	5543284.96522	5795734.44132	5845654.14602	5372675.39583	5329705.51879	1.01995989065116	0.0285124201415	0.514472954608078	0.444444444444444	0.0534643773290319
Com_167_neg	(2R)-2,3-Dihydroxypropanoic acid	C3 H6 O4	106.02629	0.987	Full match	Full match	No results	2234449.30223	2642679.98179	3001624.90414	2955851.2759	3979852.14595	2298922.56885	4122859.65354	2953652.39614	3161415.57106	2506524.86674	2781023.66029	3469003.73575	0.900965979790156	-0.15045546356	0.348262491843404	0.666666666666667	0.315870302145521
Com_1688_neg	N-(4-{[(2-Amino-4-oxo-1,4,5,6,7,8-hexahydro-6-pteridinyl)methyl]amino}benzoyl)-gamma-glutamylglutamic acid	C24 H30 N8 O9	574.21455	14.54	Full match	No results	No results	61885.1415719	52049.2290739	51767.7174198	55679.9426933	49577.0863545	39285.5537298	37203.7760796	51147.539804	41723.792701	56502.596156	34837.9810291	39845.8609114	1.18748692558989	0.247911629241	0.102849167531514	0.75	0.497725705737943
Com_168_neg	1-Chloro-3-(1-chloropropyl)benzene	C9 H10 Cl2	188.01664	1.492	Full match	No results	No results	6807382.13993	6077085.09548	5850226.20004	5952920.45401	5449639.69634	5239292.38841	4382290.94335	3192814.50786	3985209.47321	2743945.41183	3685642.42101	3232245.18304	1.66696349840401	0.737222513894	0.000203654965881389	1	1.45642381392246
Com_1719_neg	1-(4-Hydroxy-3,5-dimethoxyphenyl)-2-{4-[(1R,3aS,4R,6aS)-4-(4-hydroxy-3-methoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-2-methoxyphenoxy}-1,3-propanediol	C31 H36 O11	584.22319	8.01	Full match	No results	No results	50118.0761515	57082.4615094	45082.8641115	60103.3930476	64243.0112437	81130.206798	82138.7115179	71788.5892674	84867.6472999	87407.7113522	75818.5523526	85763.4188104	0.733438469394461	-0.447252156423	0.00958662626729204	0.944444444444444	0.914933768516829
Com_171_neg	2-Isopropylmalic acid	C7 H12 O5	176.06805	0.971	Full match	Full match	No results	5455226.90523	5253296.65497	5524043.21507	5907505.54443	6405709.10645	4997170.72715	800586.803409	918719.122932	165760.064767	845205.60363	807765.242397	889372.7317	7.57620266022198	2.92147492281	0.000475307318781861	1	6.02720328207752
Com_1721_neg	[(3R,6S,8S,9R)-1-{[6-O-(4-Hydroxybenzoyl)-beta-D-glucopyranosyl]oxy}-8-methoxy-6-methyl-4-oxo-7-oxatricyclo[4.3.0.0~3,9~]non-9-yl]methyl benzoate	C31 H34 O13	614.19776	8.017	Full match	No results	No results	33406.5884305	41388.5873147	37104.0561532	61413.6545553	40983.1839047	61300.9247415	76063.1416037	53323.781226	69482.2456085	77544.0092612	58859.7137048	77608.331726	0.667497041910748	-0.583166651541	0.00871377405740518	0.888888888888889	1.18534500116128
Com_1724_neg	Butylated hydroxytoluene	C15 H24 O	220.18218	14.102	Full match	No results	No results	79296.3717303	84095.4997184	76812.227414	97422.5298317	77509.2814678	43525.7935941	65074.0525179	82653.5309515	76816.676206	73824.8711507	70811.4371647	74859.1437405	1.03292946923146	0.0467417470743	0.956217597042014	0.722222222222222	0.0546921272231181
Com_1727_neg	3,4-dihydroxyphenylpyruvic acid	C9 H8 O5	196.0365	1.217	Full match	No results	No results	68842.599235	70513.7621124	59193.381296	77852.6950121	65502.8092679	81513.901456	53852.4884401	68017.6409384	69413.6904696	57744.9380112	64533.2341529	67485.7802336	1.11119701837876	0.152114633323	0.131101538834323	0.777777777777778	0.300581449877879
Com_1728_neg	Perindopril	C19 H32 N2 O5	368.23026	10.323	Full match	Full match	No results	61947.0389785	76182.2156419	54558.4783068	78920.1632937	77444.7784931	74633.2981012	79821.4998131	73700.8623458	72483.5560921	78058.7467183	70812.9458889	85048.1546118	0.921205126184295	-0.118405655641	0.228183260329387	0.638888888888889	0.25225994417626
Com_1735_neg	2-[2-(2-Methoxyethoxy)ethoxy]-N-(4-pyridinyl)acetamide	C12 H18 N2 O4	254.12587	5.776	Full match	No results	No results	85186.3157678	85224.8817824	87892.6226196	76333.2022051	75345.2386744	81696.468691	71808.9532938	85960.1949791	73316.7659278	76022.5378868	66236.9716192	75863.4252761	1.0945437313928	0.130329597098	0.0632132211217086	0.805555555555556	0.257031417172028
Com_1744_neg	Methyl 11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)undecanoate	C18 H35 B O4	326.26282	13.666	Full match	No results	No results	70117.0173197	72965.9519826	68624.8257925	79675.6172611	84688.2102818	66970.1927691	65335.1887782	61572.4618424	63161.9134347	44403.9863204	56347.9071899	61581.7208721	1.25720153084579	0.330215933964	0.00873497127937425	1	0.653563316571834
Com_1746_neg	Ethyl 4-benzyl-2-oxo-1,3-oxazolidine-3-carboxylate	C13 H15 N O4	249.09926	8.618	Full match	No results	No results	12227.3678374	17746.0990395	16327.4658104	13993.6066456	19464.71347	16350.9755441	57989.1358048	65920.412304	60825.3391015	65989.1077469	67524.7998286	83497.9476569	0.239230884020691	-2.06352444554	2.89632027594517e-08	1	4.01916343391923
Com_174_neg	4-(Difluoromethyl)biphenyl	C13 H10 F2	204.07412	1.016	Full match	Invalid mass	No results	4002165.437	3895946.75952	4166813.40379	4351529.97142	3821517.72803	3793517.45909	3897884.88623	3903040.53822	4200345.67788	4037649.29838	3932718.80255	3400420.00951	1.02821452487677	0.0401412973017	0.450848286725346	0.5	0.0813498509843496
Com_1750_neg	Taxifolin	C15 H12 O7	304.05844	0.913	Full match	No results	No results	77200.432025	75559.191373	52368.713166	69233.5137394	57198.000281	81644.6976456	68426.2312353	76706.276298	82585.2815248	64799.3056841	67524.3362994	43372.7244795	1.02426883780579	0.0345944263394	0.800006842595889	0.555555555555556	0.0854279832756797
Com_1751_neg	gosogliptin	C17 H24 F2 N6 O	366.19769	10.42	Full match	No results	No results	48993.3253933	67447.5474309	47678.1025509	66965.2871518	76623.8901781	71784.5472916	76706.704802	67272.2569064	78533.8479184	53696.1274417	75135.027067	65459.7498774	0.910483009719186	-0.135295999182	0.338274175529822	0.666666666666667	0.287380334213745
Com_1757_neg	Tetrahydrofolic acid	C19 H23 N7 O6	445.17265	8.718	Full match	No results	No results	55790.0618516	51287.7736247	57577.4115136	57774.8063312	56916.8836506	54228.3107808	64523.9440926	47987.0653468	60435.6190649	63828.1894441	56041.2925344	82405.2529516	0.889009209655033	-0.169729730214	0.21563650531119	0.75	0.29438497085002
Com_1758_neg	4-(4-Benzyl-1-piperazinyl)-6-ethylthieno[2,3-d]pyrimidine	C19 H22 N4 S	338.15678	6.214	Full match	No results	No results	52085.2384855	48758.291766	57699.698343	71291.1298747	60512.9917762	78086.5153878	68323.4242226	64972.5210257	64223.1954661	76138.5779546	67131.6662865	76395.5393645	0.883142808273183	-0.179281347695	0.136296447134183	0.722222222222222	0.384357872841235
Com_1760_neg	Wortmannin	C23 H24 O8	428.14916	10.424	Full match	No results	No results	66986.0405764	77605.0000608	40090.9223014	71475.8719266	66815.7599079	57431.327273	64770.6181952	51423.1281288	40316.8348238	57708.2550368	44212.5154747	56035.9423579	1.20968040010321	0.274625935028	0.163855081681001	0.777777777777778	0.509885140370649
Com_1762_neg	Rupatadine	C26 H26 Cl N3	415.18324	7.194	Full match	No results	No results	52563.3216274	44336.2656998	55335.1217299	54364.7336729	49566.3023579	76500.5210011	71036.0669931	60208.9230432	71322.0541075	67144.7315726	79525.3329696	72919.6227787	0.78801601702475	-0.343703141034	0.019393132695418	0.861111111111111	0.69983377002839
Com_1774_neg	(5alpha,11beta,17beta)-9-Fluoro-11,17-dihydroxy-17-methylandrostan-3-one	C20 H31 F O3	338.22562	12.667	Full match	No results	No results	33192.962816	34081.0510124	40278.4004456	29777.4020834	40581.2579242	47549.6043529	56715.0589262	58277.2621089	42032.6606187	51476.1909144	45681.6372469	57143.6885888	0.724193667389013	-0.465552533465	0.00449940564641922	0.944444444444444	0.917032602840364
Com_1776_neg	Hippuristanol	C28 H46 O5	462.33497	14.326	Full match	No results	No results	67216.022278	57525.0290936	58842.2735646	76628.8288907	64172.0284318	52883.6276404	65482.5263061	68004.4821787	82173.2533902	67686.2032434	58443.9052835	57330.3760405	0.945247304886834	-0.0812362641178	0.47129536850342	0.638888888888889	0.158281567632959
Com_1777_neg	Dibutyl adipate	C14 H26 O4	258.18231	12.318	Full match	No results	No results	53581.2067885	61229.624297	54774.9842311	61823.7180158	39077.669825	50708.9478396	45530.1441806	51363.5292149	50991.2235125	47948.4905591	39073.5373845	51134.3457356	1.1229014272578	0.167231287803	0.212403194840699	0.777777777777778	0.306275096628404
Com_1780_neg	2-O-palmitoyl-alpha,alpha-trehalose	C28 H52 O12	580.34498	14.355	Full match	No results	No results	11264.1707366	9642.02127367	9463.17663721	13329.6128877	8499.77426158	12758.4750687	11590.8292321	14564.3450827	13060.3521303	18537.7608562	10436.0379782	9685.91428295	0.834119178707235	-0.261674564639	0.193498347369033	0.75	0.479286454663279
Com_1786_neg	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	454.20415	7.784	Full match	No results	No results	70065.5915868	77595.2217531	70624.8501199	86349.8302475	75905.5037264	68430.3327061	74183.5483378	77661.3007242	67436.2847697	74657.6529941	71036.3918263	72122.6863082	1.02716431749347	0.0386669908776	0.561601139702102	0.527777777777778	0.0697808630942404
Com_178_neg	7316	C18 H18 Cl2 N2 O3	380.07116	1.122	Full match	Invalid mass	No results	2996626.55027	4130531.27101	3894356.23143	4642557.47238	3629667.12799	3880878.33801	3985636.98053	2957606.21121	4282651.49028	4175491.05975	3562147.32975	3461222.31338	1.03343900940364	0.0474532475661	0.704520223569026	0.555555555555556	0.093429496096057
Com_1793_neg	N-(2-(2-((6-Chlorohexyl)oxy)ethoxy)ethyl)-6-(3,3,3-triphenylpropanamido)hexanamide	C37 H49 Cl N2 O4	620.34083	12.267	Full match	No results	No results	64620.5131931	76473.3496427	65233.3415601	55312.2269666	64273.3365346	66511.4802617	73591.2536335	41392.0706332	73480.6248912	54009.2733109	41347.3039612	56314.7475833	1.15372993670587	0.206305559709	0.188914286951929	0.694444444444444	0.465266120997714
Com_1795_neg	(6S)-1,5-Dideoxy-6-C-{2-[(S)-1,3-oxazol-5-yl(tridecanoyloxy)methyl]-1,3-oxazol-4-yl}-D-arabino-hexitol	C26 H42 N2 O8	510.29439	14.408	Full match	No results	No results	65384.4218979	76496.1566869	83469.0159038	60682.342749	45567.3094669	55197.1798279	41537.6548434	46610.9589992	36088.4737091	35917.1119601	32431.8368151	38053.5729433	1.677059841353	0.745934168499	0.00125612246485436	0.972222222222222	1.4133317287311
Com_1796_neg	Gentiopicrin	C16 H20 O9	356.10972	6.795	Full match	No results	No results	42315.0708306	48676.5907641	53522.8530712	50873.2450758	79976.1638142	50116.8353371	60600.104772	49566.1902119	53975.0273878	60886.898472	60374.4342444	59927.5223055	0.942520463602646	-0.0854041529861	0.443259184014265	0.75	0.216785187153135
Com_1799_neg	Ethyl (2E)-8-hydroxy-2-nonenoate	C11 H20 O3	200.14073	9.372	Full match	No results	No results	72262.7695706	57181.7088909	59979.724103	73342.1510158	48704.9162458	77559.9853789	64608.4003407	68152.1026039	64708.8659753	59942.2458488	55128.6775982	58501.1745954	1.04848457610407	0.0683056386001	0.660612943281931	0.611111111111111	0.102943667315544
Com_1801_neg	Officinalisnin I	C45 H76 O19	920.49804	11.572	Full match	No results	No results	61405.7776468	58232.2655671	51335.59105	79705.8762504	65314.2566629	39937.7864058	61585.9611212	72270.5684941	77297.5452428	51860.6269616	51777.4271317	78618.068621	0.904733928554298	-0.144434519701	0.405272356768048	0.638888888888889	0.300873142062591
Com_1802_neg	clocapramine	C28 H37 Cl N4 O	480.26512	14.387	Full match	No results	No results	16611.5147521	16845.9408633	15624.7530454	17808.9362995	15927.6537088	15011.0525948	16680.2683568	17446.1939644	16576.0311753	16666.8440979	14667.9128284	17201.8842313	0.985799116496611	-0.0206344068652	0.693675039486365	0.583333333333333	0.0408037313015858
Com_1807_neg	4-{[(4-Methylphenyl)sulfonyl]oxy}-3-{[(E)-(8-quinolinylmethylene)amino]oxy}butyl 2-thiophenecarboxylate	C26 H24 N2 O6 S2	524.10921	7.084	Full match	No results	No results	36416.44294	43256.2658021	38327.9466446	60527.9457804	55213.930168	50510.677219	68259.2713528	73924.6909072	59887.0761923	81651.5693906	71568.7966538	78095.3242361	0.655888124182393	-0.608478341708	0.00198527039042061	0.972222222222222	1.21703492086215
Com_1809_neg	Juvenile hormone III	C16 H26 O3	266.18708	13.742	Full match	No results	No results	41697.3461212	30958.0899676	51356.2304282	31073.7765399	36160.796617	43261.2915913	31891.1783554	79342.0760428	45004.5376069	43269.5680198	45402.9282458	32771.1607568	0.844519978149407	-0.243796542747	0.407724148328677	0.694444444444444	0.383832800558383
Com_1816_neg	(9Z,11E,13S,15Z)-13-Hydroperoxy-9,11,15-octadecatrienoic acid	C18 H30 O4	310.21366	10.422	Full match	No results	No results	60708.7349857	76024.4297931	66552.2409601	78918.8954165	66268.0763572	73429.6772087	67284.7896109	58621.7288193	70313.5712253	67363.917245	65733.530834	72062.3846954	1.05112894578075	0.071939660763	0.363306472449489	0.638888888888889	0.138098475820171
Com_181_neg	nylon cyclic dimer	C12 H22 N2 O2	226.16738	6.928	Full match	Invalid mass	No results	4064637.89471	4511786.6335	4636238.26095	5107946.7323	4656919.3245	4633032.68175	4951659.41894	5381271.22935	5514582.35386	5247687.69699	4988374.37767	5988434.59449	0.860892778802621	-0.21609452872	0.00478779117844202	0.944444444444444	0.421112913237663
Com_1831_neg	Itarnafloxin	C35 H33 F N6 O3	604.25709	7.909	Full match	No results	No results	57924.6082503	67059.383492	66527.1782092	57544.2728988	68879.9092344	66932.7453366	61295.12554	60763.1237429	65846.8903887	64549.1437929	66131.3040214	64841.3727004	1.00375857043099	0.00541230601457	0.964745051984827	0.666666666666667	0.0262316602115944
Com_1834_neg	Aurasperone D	C31 H24 O10	556.13613	7.704	Full match	No results	No results	37360.1279203	40599.4110087	50564.5323907	53128.8798761	56374.0367949	51099.7269396	65704.4371194	66693.3693266	70564.6061626	78903.644985	60591.3872204	72384.6271838	0.696956105579941	-0.520860297124	0.00139277464825877	1	1.03278350241955
Com_1835_neg	Diethyl (3-oxo-2-hexanyl)malonate	C13 H22 O5	258.14592	10.425	Full match	No results	No results	73702.4917161	66104.9868929	62998.7511633	57856.869202	40150.6383622	54295.1235697	72138.1886836	62800.9030261	69084.7792353	57263.7005963	55893.0959497	63781.7054651	0.932136310866377	-0.101387152206	0.408377553884025	0.583333333333333	0.24539955339925
Com_183_neg	D-Raffinose	C18 H32 O16	504.16758	1.103	Full match	Full match	Partial match	4814244.14268	5240045.19856	4539096.27631	5454581.7857	5470836.73695	4960886.0981	4512259.4541	4985616.55903	4620436.07855	4513739.55866	4628908.32664	4776987.4514	1.08708707426452	0.120467502995	0.0453894860585143	0.833333333333333	0.230024724976592
Com_1840_neg	Sterculic acid	C19 H34 O2	294.25493	14.72	Full match	No results	No results	52066.6838141	52911.8213402	33474.5769965	59438.058369	36939.3480437	36143.4922011	31288.4324479	44852.874626	33895.7232734	50171.705794	30276.2131977	36966.0507192	1.1913510193196	0.252598551086	0.224309548813234	0.722222222222222	0.471195413556729
Com_1846_neg	(5beta,6alpha,8xi,9beta,10alpha,17xi)-6,16,24,25-Tetrahydroxy-3-{[2-O-(D-glycero-pentopyranosyl)-D-glycero-pentopyranosyl]oxy}-9,19-cyclolanostan-23-yl alpha-D-erythro-hexopyranoside	C46 H78 O19	934.51429	12.552	Full match	Invalid mass	No results	55228.9992178	58202.2969785	52789.0867939	63638.8730643	56485.3144365	58599.8681119	47670.105355	56951.8052309	62862.4009239	59076.097125	47947.4810988	61671.857671	1.02607144322633	0.0371311863055	0.607900880444811	0.5	0.108404438673349
Com_1847_neg	1,5-Dideoxy-3-O-(2,6-dideoxy-3-O-methyl-L-xylo-hexopyranosyl)-4-O-methylhexitol	C14 H28 O7	308.18276	8.605	Full match	No results	No results	43167.6555584	71700.9000109	52022.1823473	76875.2764314	65829.8353873	72458.4995328	75489.1415066	60131.0229424	64319.8295716	69934.6799719	63906.8021734	55533.7598182	0.98134959527683	-0.0271609222296	0.748774741458059	0.555555555555556	0.0994416897194986
Com_1852_neg	Isopropyl 6-O-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-D-glucopyranoside	C14 H26 O10	354.15176	6.211	Full match	No results	No results	54647.4748098	48077.3926001	66113.3088726	57938.0224425	55851.2262073	56386.866231	62221.5042355	67131.0891436	67119.1485586	74072.9941318	52520.8505374	73371.5756731	0.855152653231478	-0.225746116524	0.0440338772736041	0.833333333333333	0.432795390727621
Com_1854_neg	Scoparone	C11 H10 O4	206.05773	6.322	Full match	No results	No results	51442.2866548	56189.0539992	56537.1266544	68253.5120088	63417.0250269	50385.4822333	55026.3453524	59990.8285886	60265.7132669	67241.5962207	63368.3235916	63519.6714218	0.937230079605336	-0.0935248378683	0.251559556476273	0.666666666666667	0.193965453623623
Com_1863_neg	N-formylmaleamic acid	C5 H5 N O4	143.02139	0.991	Full match	No results	No results	59910.8499528	60255.6715617	65573.2920195	78608.6436404	58724.2571044	59782.1059547	60168.05901	60615.6341446	60782.7394666	63470.4690609	58234.3451815	67346.3254398	1.03301853135038	0.0468661349847	0.592414344112202	0.555555555555556	0.0790526424045151
Com_1876_neg	Methyl mesylate	C2 H6 O3 S	110.00335	1.442	Full match	Invalid mass	No results	38811.1591495	50767.3990064	49098.7685261	49178.4566058	41345.5797924	41945.1113023	53005.7129654	40680.4088038	51367.8053616	57447.4326538	55717.7902898	59826.739682	0.85253884145517	-0.23016253043	0.0565030041041655	0.861111111111111	0.440792831606173
Com_1889_neg	(-)-Prostaglandin E1	C20 H34 O5	354.23976	11.09	Full match	No results	No results	38808.8104983	40978.0501454	35748.9399827	46182.1462935	35344.2591756	40618.4732219	41490.8341784	48998.1171173	41579.9894894	37281.2744148	42684.7916068	40777.4044314	0.940146404021087	-0.0890426573433	0.276752557890069	0.75	0.17525324521516
Com_1897_neg	Chaetomellic acid A anhydride	C19 H32 O3	308.23419	14.273	Full match	No results	No results	47744.5311249	44978.5267045	57740.7425566	61955.1209723	62829.0294587	45008.7855229	57730.5507138	55146.6767406	63984.6110564	40094.7705845	47032.0285001	55446.4200274	1.00257228722237	0.00370626127616	0.972627937500168	0.472222222222222	0.0285412448081053
Com_1908_neg	5-{4-[(Dimethylamino)methyl]-3,5-dimethoxyphenyl}-1,3,6-trimethyl-2(1H)-pyridinone	C19 H26 N2 O3	330.19551	13.028	Full match	No results	No results	6178.66458774	5852.00136532	5787.61619734	3368.09623931	6583.61858791	6275.21352085	12456.7588965	11013.9287968	9541.8720994	9846.71319856	6441.05539566	16870.0717941	0.51450815478422	-0.958734151347	0.00324997002347312	0.972222222222222	1.80820074528406
Com_1910_neg	N-(N-Benzo[d]thiazol-2-ylcarbamimidoyl)-4-methylbenzamide	C16 H14 N4 O S	310.08953	0.917	Full match	No results	No results	66223.6129801	51078.8646535	72428.8935091	32752.2204787	50189.9808483	53988.0282082	53691.3876181	38799.2196174	55161.4573969	49511.0624606	43035.9456745	59951.7211941	1.08832495948584	0.122109390633	0.631291475435947	0.611111111111111	0.184924270477592
Com_1916_neg	Lumiflavine	C13 H12 N4 O2	256.09518	8.233	Full match	No results	No results	3966.55112845	6663.09436	3854.77547698	4071.58380397	7367.57635578	5159.22935889	58597.6516517	69386.9170947	69834.6034873	45903.4774174	59716.493483	58339.7964011	0.0859165835468588	-3.54091956375	9.60760451736991e-08	1	6.94335293710007
Com_1918_neg	Sorbic acid	C6 H8 O2	112.05228	0.966	Full match	No results	No results	46890.7551788	61015.1808553	54590.741403	51187.5666285	58537.5916642	30711.4167633	41043.960944	42662.9998231	53291.6594262	37355.6651231	46794.6454155	57857.9388905	1.08575553319917	0.118699305036	0.581534745697909	0.694444444444444	0.197538231663829
Com_1924_neg	Acepromazine	C19 H22 N2 O S	326.14685	7.484	Full match	No results	No results	58984.2389319	47699.7907751	53049.7160717	58436.8220353	68509.7736182	58735.5209055	59589.8834534	58173.6036275	48034.6566182	67933.9040975	59609.2477487	62183.6021061	0.97156588643867	-0.0416162598434	0.672041575992958	0.638888888888889	0.0835727426283876
Com_1935_neg	1-stearoyl-sn-glycero-3-phosphoethanolamine	C23 H48 N O7 P	481.31462	15.52	Full match	No results	No results	15977.6400064	16824.2263392	23405.7212095	30282.40306	21236.6379981	19523.4191392	24206.3002446	18966.8556333	20097.3104467	21340.5953279	19838.561639	17959.4593555	1.03954743390538	0.0559555889791	0.85537014018705	0.472222222222222	0.0641735783860712
Com_1936_neg	Kanokoside A	C21 H32 O12	476.18826	8.598	Full match	No results	No results	53385.4625741	61550.8963733	61515.8134806	55807.9003508	64739.4804641	65383.1213379	48585.7501745	58685.8468439	57231.4897148	49539.0265524	56881.4170796	62543.5332042	1.08671204496747	0.119969708228	0.139866456694443	0.722222222222222	0.242408551904039
Com_1940_neg	3-(Trifluoromethyl)aniline	C7 H6 F3 N	161.04468	0.559	Full match	No results	No results	54620.7967812	34805.4130466	23052.9832169	49618.37921	40327.4185235	36811.848868	44990.4468365	56713.7696519	40572.7361503	56047.2455936	53961.6188707	37949.2192782	0.824286559710806	-0.278782123494	0.168542015623755	0.777777777777778	0.608431433805009
Com_1941_neg	kresoxim-methyl	C18 H19 N O4	313.13036	8.903	Full match	No results	No results	41029.2202257	49524.247924	54440.6050636	56264.066448	56093.5394308	58236.5727546	43172.3823578	51603.9895432	62312.823337	69232.7981968	60654.9709149	63796.1098682	0.899693491441298	-0.15249450866	0.282473590644331	0.75	0.304493167473075
Com_1944_neg	Gedocarnil	C23 H21 Cl N2 O4	424.11815	6.484	Full match	No results	No results	37806.0792574	41838.4617508	37569.6900069	47019.0894664	49399.6901194	44742.4426307	49239.8252203	51616.3219354	54868.1472997	61151.3078461	50129.1957866	56369.8986635	0.798997125709161	-0.323737781637	0.00316244244327427	0.972222222222222	0.638172316686509
Com_1945_neg	(-)-syringaresinol O,O'-bis(beta-D-glucoside)	C34 H46 O18	742.26869	9.064	Full match	No results	No results	43058.9014596	36332.6780142	52946.2051754	48617.4571939	35944.5548047	55771.8334232	43892.0207658	50692.4719337	49248.8268914	46046.1137982	35745.7218762	41629.9727694	1.02026715848684	0.0289469735274	0.899145360687732	0.555555555555556	0.0410600014621876
Com_1948_neg	Tiaprost	C20 H28 O6 S	396.15953	13.025	Full match	No results	No results	26795.0224514	26280.0309188	26856.5184855	29202.9259079	31255.0908765	35098.622663	31920.3643804	39000.2106523	28434.1090553	29357.6165786	26326.8072778	30758.5837048	0.944512333524762	-0.0823584593125	0.463068915254125	0.638888888888889	0.154704667072129
Com_1950_neg	altersolanol A	C16 H16 O8	336.08562	0.982	Full match	No results	No results	32534.22448	25790.210674	29100.6681011	32336.9331124	30559.0028394	34049.2357865	26607.8469119	27745.6542047	29589.9426222	30670.2981559	24804.637787	28007.758867	1.10120365070578	0.139081297871	0.096063028220667	0.777777777777778	0.268580812365924
Com_1957_neg	TX2-120-1	C26 H27 N7 O2	469.22024	6.901	Invalid mass	No results	No results	50560.241853	46657.2702046	48394.2479427	61635.0619385	51909.7102689	46056.0172645	62877.9028427	50832.6816859	44755.1072303	62408.9519904	52521.0306232	63682.6966803	0.905464650606109	-0.143269775513	0.225112595817711	0.75	0.269702930396423
Com_195_neg	5-(4-acetoxybut-1-ynyl)-2,2'-bithiophene	C14 H12 O2 S2	276.02787	0.929	Full match	No results	No results	40521.8344519	28874.5911109	28655.0373023	32754.0242487	21569.8121321	22623.2925222	30161.5701074	20862.2694049	25526.6500056	25759.5259603	24561.1853769	37730.1738831	1.06316604005548	0.0883669274976	0.668532249631099	0.583333333333333	0.168738075410021
Com_1961_neg	(1S,4aS,9R,10S,11aR)-1-Acetoxy-4-[(1S,2R)-1,2-diacetoxy-4-methyl-3-penten-1-yl]-10-hydroxy-7-methyl-11-methylene-1,4a,5,6,9,10,11,11a-octahydrocyclonona[c]pyran-9-yl benzoate	C33 H40 O10	596.26338	15.075	Full match	No results	No results	33430.5708843	31700.2896259	36318.0587344	38666.153934	37508.6607106	29103.7629138	33601.2160027	34734.1217535	32767.6094681	36468.2449224	36701.1536921	31683.5033308	1.00374666529992	0.00539519475304	0.995561749576868	0.527777777777778	0.0234415499796034
Com_1968_neg	Aesculin	C15 H16 O9	340.0804	0.981	Full match	No results	No results	42648.7130377	38410.6031879	41190.8991034	42390.0862205	40059.419385	39155.6203168	37094.7444458	36371.4354078	38789.0903154	40205.3150409	36555.5670562	39582.2421821	1.06674126841498	0.0932103017122	0.0257743227337942	0.833333333333333	0.181185245156157
Com_1972_neg	Gaultherin	C19 H26 O12	446.1413	6.925	Full match	No results	No results	44480.4884656	40040.7275108	34134.7064675	56038.9250022	56978.8409707	61632.27719	55293.119913	59732.2618062	41614.0890614	61129.5211198	61153.990245	62871.9390815	0.858134358913102	-0.220724545342	0.182327596484067	0.722222222222222	0.467408536867759
Com_197_neg	Dihydrouracil	C4 H6 N2 O2	114.04267	1.017	Full match	Invalid mass	No results	2734507.6187	2845044.03023	2964399.79695	2939831.05755	2655394.50716	2962205.08843	3078377.95276	2915568.21261	2599653.46584	3136873.19453	2627895.71867	2887039.21631	0.991648462959047	-0.0120993156348	0.86054310007853	0.5	0.0223896808267891
Com_1981_neg	Glycobismine A	C37 H34 N2 O6	602.24129	7.257	Full match	No results	No results	56651.676339	35146.828347	48564.6127096	47877.1327106	45499.8794062	61287.2324107	46127.6325648	46306.5239242	35341.6757087	50470.1695774	41295.1793628	43971.2328768	1.1195956859423	0.162977833001	0.296603928454018	0.694444444444444	0.291285547614503
Com_1984_neg	6-(2-Oxo-4-tridecyl-3-oxetanyl)hexanamide	C22 H41 N O3	367.30763	14.541	Full match	No results	No results	36266.1407707	30395.9871689	34182.168374	34101.3201583	32535.108787	30685.7828029	39609.9449859	35351.6938811	45539.8089696	33388.4764904	31040.0172389	32904.5790534	0.909711222529909	-0.136519444018	0.212199832608615	0.694444444444444	0.248198703103671
Com_1985_neg	(1R,2R,5S)-5-[(4xi)-alpha-D-ribo-Hexopyranosyloxy]-4,7,7-trimethylbicyclo[2.2.1]hept-2-yl beta-L-gulopyranoside	C22 H38 O12	494.23501	9.126	Full match	No results	No results	47034.123132	49290.8666124	43037.7550246	52571.962014	60385.6155613	60798.7167821	54376.2022346	39522.5925707	51397.7365624	58307.3931424	47986.2138876	48019.1562726	1.04509120610216	0.0636288531669	0.59253837542292	0.583333333333333	0.131873189049933
Com_1989_neg	thyronine	C15 H15 N O4	273.09909	8.847	Full match	No results	No results	37439.3002247	38537.9842668	45714.6083667	42915.4471579	41703.5325086	51584.9041558	46413.634058	52969.2002138	47894.9939663	50511.3514816	48946.3572203	52459.8951111	0.861964285057847	-0.214300001486	0.0225371501389851	0.888888888888889	0.431044908744143
Com_1993_neg	Alpha-Linolenic acid	C18 H30 O2	278.22402	13.331	Full match	No results	No results	42784.2163924	51554.2299841	47811.4723391	46255.3180653	55909.0022189	51835.7834815	46315.7472028	51345.6677781	44781.8744504	49202.7646186	49379.9183602	43442.4581691	1.04106463370405	0.0580596400395	0.437514964686026	0.638888888888889	0.108622494916911
Com_1996_neg	N-{(1S,2S,4aS,5S,8S,8aS)-8-[(2R,5S)-5-(2-Chloro-2-propanyl)-2-methyltetrahydro-2-furanyl]-1-hydroxy-5-isothiocyanato-2,5-dimethyldecahydro-2-naphthalenyl}formamide	C22 H35 Cl N2 O3 S	442.20398	8.51	Full match	No results	No results	63088.549491	46449.7709173	53479.6322235	65191.7500065	49219.3645356	43879.6468977	51424.0612324	46228.1591489	39826.8068369	61711.6975524	37790.5296036	48986.4268719	1.12358401016332	0.168107998585	0.255679888476295	0.722222222222222	0.335503677848113
Com_1998_neg	APAZIQUONE	C15 H16 N2 O4	288.10998	8.226	Full match	No results	No results	27884.6215932	18933.2002622	16046.6675367	22608.5548422	24036.1849223	30671.9742048	55181.8659128	53600.3879464	49131.1712519	48837.9687646	59267.2810237	59202.6051272	0.431033305538723	-1.21412874558	0.000136677821092837	1	2.41473267574804
Com_199_neg	2-Furoic acid	C5 H4 O3	112.01586	1.002	Full match	No results	No results	4524215.19915	4489249.54245	3709138.36603	3674983.99172	2548573.61124	4519131.22981	3364051.96349	3307717.06815	2882669.95169	3523017.49462	893396.51089	4862930.5661	1.24591492049112	0.317205554737	0.266926467236791	0.722222222222222	0.874669216805225
Com_19_neg	Palmitic Acid	C16 H32 O2	256.23945	14.609	Full match	No results	No results	2192861.08215	2293067.18817	2975130.3485	1234616.01041	2708144.42421	1950183.53405	2936497.86448	2227831.9675	3126648.43354	2899578.15345	2498535.4014	3150564.12466	0.79300922958769	-0.334590437782	0.102098968425403	0.805555555555556	0.731318272518914
Com_2003_neg	Arbekacin	C22 H44 N6 O10	552.31285	11.108	Full match	No results	No results	14735.7497033	13617.5336687	13748.0484485	24835.9743788	12688.6107958	14966.8773135	16279.5315643	11877.4242084	14011.8505327	15843.4526289	12982.1187902	12075.4434062	1.138714313105	0.187405841195	0.362370858169665	0.611111111111111	0.308498261179517
Com_2004_neg	acetic acid geranyl ester	C12 H20 O2	196.14582	12.569	Full match	No results	No results	46897.4832861	40591.4106676	40990.197839	35795.8778632	46371.029825	42945.7661091	56547.5396021	61739.1941327	57867.7743862	63858.3899295	48136.3325783	51692.9472077	0.746204509412026	-0.42235701631	0.000632833293023436	1	0.81832923304596
Com_2005_neg	tert-Butyl 4-(4-(4-amino-3-(3-nitro-4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl)piperazine-1-carboxylate	C32 H38 N8 O5	614.29542	14.51	Full match	No results	No results	34258.2416714	32646.6323775	34335.8686007	29352.0554865	36697.4201994	35638.7622492	33571.0807981	32743.6970241	38153.2725862	34671.2777451	22021.8624206	33461.7655987	1.0426775164412	0.0602930242334	0.548985886723806	0.555555555555556	0.152041865438096
Com_200_neg	Pinolenic acid	C18 H30 O2	296.23448	14.314	No match	Invalid mass	No results	4969169.52217	4532358.26777	3939514.49072	4429428.30113	3970474.88466	3888549.88923	2893104.15691	2971004.71272	3180107.74427	2917715.17315	2752262.2329	3355301.11236	1.42391888468833	0.509866963726	5.40811521691148e-05	1	0.984545128589884
Com_2012_neg	Dibutyl phthalate	C16 H22 O4	278.1508	12.482	Full match	No results	No results	54689.81064	49495.3709813	50174.7087458	59896.9015111	46942.8412987	48425.0526457	47235.3149003	51239.6413699	49779.4601097	50765.1780717	46548.9712658	46207.026047	1.06117404800814	0.0856612986704	0.210994965591028	0.666666666666667	0.159066050963833
Com_2023_neg	N-trans-sinapoyltyramine	C19 H21 N O5	343.14109	9.946	Full match	No results	No results	55325.6214166	50196.6386977	46347.2454937	41611.7967495	51826.803357	52349.9670259	38558.1995499	45558.8793272	39595.474806	39168.9859358	43475.9644594	46436.768152	1.1774715863389	0.235692246469	0.0133929552756539	0.888888888888889	0.45413364617996
Com_2028_neg	Di-n-Amyl phthalate	C18 H26 O4	306.18209	10.993	Full match	No results	No results	4390.01129168	4243.42797379	4993.55217507	4477.67446767	5990.10331418	3907.19031534	4970.14980982	5838.66537509	4495.2087201	4867.40773989	5621.76422064	3675.59078804	0.950224380355619	-0.0736598717558	0.600989384533806	0.611111111111111	0.14909503588404
Com_2032_neg	acetohexamide	C15 H20 N2 O4 S	324.11584	1.001	Full match	No results	No results	48763.6683364	49886.3725851	50737.9106102	52727.3008391	45990.5906792	48375.828581	48187.1076315	49909.5465364	47899.5765504	53199.2772009	50830.4274749	49856.0779128	0.98866106827014	-0.0164520723168	0.644907534085903	0.555555555555556	0.0327324306929306
Com_2033_neg	TROLEANDOMYCIN	C41 H67 N O15	813.45021	9.831	Full match	No results	No results	51337.0676624	44087.8760728	53546.0722587	67095.4081196	47638.8241808	57196.9156341	57319.721076	42878.3451152	51652.2803044	49981.0239279	49023.4601296	49931.3670152	1.06687795691001	0.093395151766	0.427601495078633	0.611111111111111	0.16603907448856
Com_2035_neg	3-{2-(Benzylsulfanyl)-1,2-bis[4-(trifluoromethyl)phenyl]ethyl}-1H-indole	C31 H23 F6 N S	555.14302	7.503	Full match	No results	No results	30470.6503364	28217.0350439	29195.8055945	35086.5454148	38938.2886109	42879.5002855	47733.4098828	52526.5425749	47324.982329	60329.5821277	48530.4909826	46434.0278789	0.676137338992067	-0.564611774181	0.00103522588738569	1	1.11955246110054
Com_2036_neg	9,10-Dihydroxystearic acid	C18 H36 O4	316.26051	12.433	Full match	No results	No results	55116.9514924	39464.4022123	53310.4921883	49463.617206	47085.2769101	57624.378569	53823.5024159	53431.1238449	50862.5679417	43993.3771242	39965.5713511	43360.3668027	1.05825677005322	0.0816897181304	0.479504825566615	0.611111111111111	0.157101295052039
Com_2037_neg	Botrydial	C17 H26 O5	310.17707	11.541	Full match	No results	No results	49631.7264036	43423.32226	44827.4621414	55879.7699579	51152.6677593	51656.2586662	45349.8064138	36983.5746809	47910.4821862	61266.2592301	53152.5547097	51790.0551222	1.00039964160412	0.000576445782209	0.917119980421714	0.444444444444444	0.0593594971499508
Com_2038_neg	Phenol	C6 H6 O	94.04177	0.954	Full match	No results	No results	41364.1868966	43437.2927661	25979.9669028	36486.4927318	59100.346607	28356.5660392	32626.2454859	37864.0520923	44731.0461447	38329.1206268	46331.5773205	48894.9970834	0.943514936585374	-0.0838827378808	0.548204716626699	0.638888888888889	0.24917572529752
Com_2046_neg	Fludiazepam	C16 H12 Cl F N2 O	302.06285	1.208	Full match	No results	No results	37521.1346091	58839.3509673	32104.4199812	56225.4837889	37636.8372676	41533.0033455	34520.5376597	40427.0983132	22389.3785169	48704.2406969	30224.8096745	31478.7547433	1.27011701404604	0.344961416531	0.128756610340483	0.777777777777778	0.681228807040535
Com_2047_neg	brartemicin	C28 H34 O17	642.17946	6.827	Full match	No results	No results	31999.9765646	37500.8615815	27215.3122127	27719.0523556	30246.4358153	34087.8115566	37205.2777027	32412.7473168	37824.0808233	35069.5873768	37917.0034232	39864.7699411	0.856899902723198	-0.222801406628	0.0261090349082531	0.888888888888889	0.444696320776783
Com_2051_neg	N~6~-(Trifluoroacetyl)lysine	C8 H13 F3 N2 O3	242.08759	1.0	Full match	No results	No results	50329.1084049	47974.9934659	52366.7289695	54419.9837781	46846.4424707	48172.4822806	50330.3723287	51511.7722633	49184.4978628	51381.4617571	47737.2377361	51456.5871584	0.995052452943119	-0.00715551736538	0.829327210426282	0.555555555555556	0.0193269271782772
Com_2059_neg	4-Oxo-3-tridecanyl 4-methylbenzenesulfonate	C20 H32 O4 S	368.2037	8.6	Full match	No results	No results	29180.025223	44758.5492782	42699.8351773	49033.1803229	51677.5368991	46661.3633376	49154.7025096	46663.5851198	50879.5744314	43926.3356376	39096.6614771	42543.1223282	0.96968570275063	-0.0444108821849	0.657158531545766	0.5	0.125174144437806
Com_205_neg	Aminolevulinic acid	C5 H9 N O3	131.05782	1.04	Full match	Invalid mass	No results	1838275.22876	2006491.9786	2307556.75396	2178935.17947	2030980.68731	1961407.19592	2474712.61533	2219935.71095	1963252.17418	2226297.52531	1910865.29061	1809019.76116	0.977750380428726	-0.032461902597	0.745871711790216	0.527777777777778	0.0756672814933757
Com_2060_neg	Gynocardin	C12 H17 N O8	303.09466	1.189	Full match	No results	No results	29747.4259996	28811.3072263	33079.0284777	34581.2869111	32537.2270538	40523.1944278	33957.3759455	30108.5211412	35242.668796	32046.2445572	37794.3398998	40227.6363392	0.951774421879512	-0.0713084110587	0.456760420386019	0.638888888888889	0.150726759736976
Com_2063_neg	p-Cresol	C7 H8 O	108.05728	1.565	Full match	No results	No results	57913.4149855	45313.1501129	49162.1112296	54914.0809106	52388.514932	54037.080305	45033.2903099	49180.3147908	52515.5914906	55450.0612444	42720.1182519	54197.4061155	1.04891918316448	0.0689035258281	0.399612391896717	0.611111111111111	0.145197190936806
Com_2065_neg	Tetradecyl 2-O-acetyl-4-O-[(4xi)-2,3-di-O-acetyl-D-threo-pentopyranosyl]-alpha-L-xylopyranoside	C30 H52 O12	604.34477	14.175	Full match	No results	No results	12263.1576954	10290.8545554	17528.8199435	10819.9624922	14255.1088345	12579.2988686	15273.0100541	15085.3211225	21761.7820669	13091.8621333	11357.5408324	16835.4435481	0.832259899170124	-0.264893969535	0.16875998571924	0.75	0.501017930062293
Com_2072_neg	Diethyl diallylmalonate	C13 H20 O4	240.13531	11.361	Full match	No results	No results	44738.3953216	46224.9371409	45143.8156471	51934.3998372	47664.3442244	46588.646876	40507.8304865	40575.055571	40278.3609583	53075.9538585	40751.5687321	33055.5442082	1.13716416988318	0.185440547967	0.0790653217477676	0.833333333333333	0.383913762189987
Com_2075_neg	Androstanolone	C19 H30 O2	290.22554	14.003	Full match	No results	No results	47656.3668199	34912.3357153	37401.4240685	38539.5054256	41067.1311293	45624.8925976	57035.0689371	37124.3572216	36986.0117065	34833.5451879	27670.8956089	32915.8718932	1.08225384973383	0.114038932435	0.396267389776806	0.777777777777778	0.287250848446979
Com_2087_neg	N-[1-(Dihydroxyboryl)-3-(methylsulfanyl)propyl]-N~2~-(2-pyridinylacetyl)lysinamide	C17 H29 B N4 O4 S	396.19992	6.724	Full match	No results	No results	28059.8501771	41948.0413655	39171.211984	34980.9385479	39021.5760067	29907.0463918	38736.3026393	32973.5983182	45750.834495	45480.5109495	43934.2546142	53804.7605618	0.817433062185417	-0.290827498597	0.0602474548811879	0.805555555555556	0.563736465960604
Com_2090_neg	(3E,5E,7R,8S,12S,13S,14E,16E)-21-Chloro-8-hydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-11-oxa-9,19-diazatricyclo[18.3.1.1~8,12~]pentacosa-1(24),3,5,14,16,20,22-heptaene-10,18-dione	C28 H35 Cl N2 O6	530.21955	6.757	Full match	No results	No results	45370.9868003	39355.7916357	47248.8358263	48993.2969812	43296.2400184	46108.7170079	52941.9449686	50631.3049152	48699.471615	49345.0459243	38909.8619146	53216.3905477	0.920440417392267	-0.119603759857	0.193142585743251	0.805555555555556	0.224363478769373
Com_2099_neg	2,4,5-Trimethoxybenzaldehyde	C10 H12 O4	196.07346	9.928	Full match	No results	No results	40336.6965169	38932.6515706	32272.9366772	39898.1247772	37715.2369454	33775.7863288	35441.4624183	32411.9309868	35832.0488292	54219.4050099	40317.7837775	39117.1765836	0.939292211725555	-0.0903540479504	0.546145950307674	0.444444444444444	0.148445732904325
Com_20_neg	L-Glutamic acid	C5 H9 N O4	147.05282	0.986	Full match	Full match	No results	58957524.0599	57477656.1886	55899624.6785	65519628.7733	56879922.6514	29720778.398	59753415.3269	59362086.7764	58687553.8657	27866796.2976	55391424.7936	57709801.7234	1.01783115327711	0.0254982544063	0.905624737755473	0.527777777777778	0.154072537690879
Com_2102_neg	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	1068.42294	8.793	Full match	No results	No results	52842.049189	47572.8043814	25360.4916695	48787.2842086	41190.8145927	40987.2852194	25904.7795087	41462.2419866	47922.385696	45824.2395786	40398.9637152	36517.4595479	1.07860628375653	0.109168343854	0.635925008238719	0.638888888888889	0.227178604258303
Com_210_neg	(3Z)-4-(2-Hydroxy-5-sulfophenyl)-2-oxo-3-butenoic acid	C10 H8 O7 S	271.99827	6.834	Full match	Invalid mass	No results	1726328.05904	1840827.74227	1987903.37595	2304508.84549	2634337.11925	2780042.63311	3097063.17773	3649014.42955	3574386.26162	4153870.00454	3791220.25278	4178072.30934	0.591435070139938	-0.757708301857	0.000390662429000946	1	1.50454082872932
Com_2113_neg	dehypoxanthine futalosine	C14 H16 O7	296.08874	8.115	Full match	No results	No results	41340.9012772	46286.033626	39390.1610674	41216.7078018	37496.8071688	37372.490113	35179.3251605	39242.8412928	39658.9428347	41955.1479485	39197.7283474	38539.908308	1.03990696739908	0.0564544671399	0.369703198982527	0.611111111111111	0.106565053811064
Com_2118_neg	2-{[(E)-(8-Quinolinylmethylene)amino]oxy}butyl benzenesulfonate	C20 H20 N2 O4 S	384.11607	5.591	Full match	No results	No results	33983.7344457	27814.8304654	35779.4454036	37761.7152643	33769.4771138	39385.6617122	41092.3644486	40434.3366099	34456.6449846	40051.1657744	37237.9931413	51830.9260888	0.850640333812828	-0.233378831727	0.0594235733082863	0.861111111111111	0.447307646793995
Com_2123_neg	clindamycin-2-phosphate	C18 H34 Cl N2 O8 P S	504.14622	6.325	Full match	No results	No results	29354.5512882	37184.8448674	33944.7836335	39655.7485531	34016.8343851	41472.0621513	44845.6160888	44951.3481768	53633.8183692	44168.6223166	41946.9307852	48046.4691983	0.776781029786303	-0.364420126581	0.00265109876376748	1	0.718453857199768
Com_2124_neg	3,5-DI-TERT-BUTYL-O-BENZOQUINONE	C14 H20 O2	220.1457	11.881	Full match	No results	No results	37111.6636023	47597.2518593	43570.1273968	44217.4102908	33727.7190892	36493.310241	44998.4356502	41918.4897864	40371.6967584	38421.7921401	32468.1299025	39931.4659106	1.01935018325493	0.027649754013	0.820739877185602	0.527777777777778	0.0636460777387712
Com_2125_neg	Secobarbital	C12 H18 N2 O3	238.1327	12.156	Full match	No results	No results	44553.7984	44302.5540413	47276.6108294	41691.2038969	44437.2891337	39233.7636176	39136.6885343	46366.815348	40425.6182077	42992.4374912	46623.8125643	40565.6025669	1.02102309443219	0.0300154987779	0.606113831233211	0.611111111111111	0.0619871759817862
Com_2132_neg	Tranilast	C18 H17 N O5	327.10969	8.859	Full match	No results	No results	35455.3441885	43503.4957352	35497.1519349	42912.7869914	36362.1852636	38404.3918213	49340.2348954	48727.8810919	45154.7726207	51393.8144845	49120.12535	48882.044706	0.793302747144045	-0.334056549954	0.000813421794324553	1	0.656778491660772
Com_213_neg	D-Glucose 6-phosphate	C6 H13 O9 P	260.02873	0.955	Not the top hit	Full match	No results	4086274.77151	3937137.62453	4154372.17552	4427821.81818	4166466.88726	4236118.21553	3915198.88976	3747564.36396	3936663.9711	4086022.22808	3766925.94158	3711178.6384	1.07963533821414	0.110544104437	0.00580943948314598	0.972222222222222	0.214614282628304
Com_2140_neg	(2R,4R,6S)-4,5-Dihydroxy-6-methyl-2-{[(3S,6R,20S,22R,25S,29S,32R,33R)-6,25,26,32-tetrahydroxy-5,31-bis(hydroxymethyl)-24-methyl-7-{[(2S)-2-methylbutanoyl]oxy}-10-oxo-20-pentyl-2,4,9,21,23,28,30-heptaoxatetracyclo[27.3.1.0~3,8~.0~22,27~]tritriacont-33-yl]oxy}tetrahydro-2H-pyran-3-yl (2S,3S)-3-hydroxy-2-methylbutanoate	C50 H86 O23	1054.55296	12.556	Full match	No results	No results	32604.2388122	35426.5099097	39606.7311736	31519.4473717	33698.1093134	44428.9397561	32728.5547164	41806.3760347	37642.8898277	33323.7707093	39345.8614969	33224.754136	0.996385460598445	-0.00522412517088	0.926755538641472	0.527777777777778	0.0364150184887774
Com_2157_neg	(2R,3aS,5aR,5bS,9S,13S,14R,16aS,16bR)-9-Ethyl-13-hydroxy-14-methyl-7,15-dioxo-2,3,3a,5a,5b,6,7,9,10,11,12,13,14,15,16a,16b-hexadecahydro-1H-as-indaceno[3,2-d]oxacyclododecin-2-yl 6-deoxy-2,3,4-tri-O-methyl-alpha-L-mannopyranoside	C33 H50 O9	590.34465	14.008	Full match	No results	No results	36398.4034742	42586.3659266	31900.1045948	36982.6226061	50088.6228671	35262.068158	18298.1302523	27857.0113065	32419.3777441	31650.8209112	21395.195023	28375.8185586	1.45764689065725	0.543641274674	0.00797574057343929	0.972222222222222	1.09178507073408
Com_2158_neg	2-(Hexopyranosyloxy)-2-methylbutanenitrile	C11 H19 N O6	261.12032	1.197	Full match	No results	No results	51037.3731124	42350.8282488	29764.4724471	36051.968228	34453.3918739	45726.5511184	42062.9682918	42795.5823353	37220.295948	38751.0402252	40225.1901283	36149.3198693	1.00919117967513	0.0131995023359	0.951488654821191	0.527777777777778	0.0190877877963104
Com_2167_neg	2-Bornanol, 2-methyl-	C11 H20 O	168.15099	10.668	Full match	No results	No results	38540.4564624	39975.2935697	40468.6708457	39757.5052971	39883.2551815	47314.2511051	42235.1061454	46662.8374485	51235.7714169	40207.130183	37382.0738399	43592.0353182	0.9411609567905	-0.0874866219803	0.316157457317112	0.694444444444445	0.16622615311929
Com_216_neg	D-(−)-Quinic acid	C7 H12 O6	192.06297	1.214	Full match	No results	No results	2081875.61248	743847.293515	840801.536801	742368.314688	841871.222766	1045604.06775	1438171.7362	1535950.45704	1838606.80643	4402962.87725	1287580.58104	1269947.71143	0.534804238552368	-0.902917195435	0.0409529812396652	0.861111111111111	1.65146970184882
Com_2170_neg	Ketotifen	C19 H19 N O S	309.12023	8.611	Full match	No results	No results	7313.81593442	12145.2155477	9698.94151581	5599.95225921	10615.9544873	9232.25610138	32352.4288743	37447.3036939	35974.3951454	37411.3142592	39979.8238696	48938.2486107	0.235266303375402	-2.08763339326	5.83311470798314e-06	1	4.11597455995328
Com_2172_neg	(+)-syringaresinol beta-D-glucoside	C28 H36 O13	580.21484	9.148	Full match	No results	No results	27986.3560301	22746.1583799	27704.6426282	40891.589726	25474.0798382	41618.1604699	36818.7109754	49660.1011849	25878.6913176	35688.7261289	34221.0889522	38809.0271543	0.843242575187386	-0.245980384623	0.211159471235807	0.666666666666667	0.502543635563422
Com_2174_neg	6§-isovaleroxylabda-8,13-dien-7a,15-diol	C25 H42 O4	406.30885	14.676	Full match	No results	No results	25805.5258265	40407.81688	24247.182111	55056.5892315	37132.9292094	36160.0847064	39281.042092	46492.5113631	35619.8354578	44942.8943028	36541.5248622	31429.1401974	0.933861029625583	-0.0987202203134	0.500019437529752	0.583333333333333	0.275836293166035
Com_217_neg	6-Methyl-1-[(4-methylphenyl)sulfonyl]-4-azepanecarbaldehyde	C15 H21 N O3 S	295.12567	1.081	Full match	Invalid mass	No results	2923097.2417	2923681.76926	2678783.24648	3073779.03334	3382864.50758	2942250.36525	2769755.92842	3163011.23152	2838489.28621	3488881.54756	2873811.18878	2775397.6768	1.00084365468148	0.00121662329236	0.967989308794627	0.583333333333333	0.028690551679087
Com_2180_neg	3-Methyladenine	C6 H7 N5	149.07031	8.596	Full match	No results	No results	11068.9044186	9516.91278176	11147.7890075	12945.2497039	10572.6719117	10810.7652844	11760.8639527	12226.9195619	11924.7700089	11918.7507489	14263.4300709	13756.3391889	0.870947371362061	-0.199342550999	0.025823737888499	0.888888888888889	0.390438613044112
Com_218_neg	Ornithine	C5 H12 N2 O2	132.08958	1.143	Full match	Full match	No results	3092545.28062	3202582.61026	2934733.23953	3625768.80064	3137908.3216	3282469.45727	3440335.47066	3045466.78169	2532889.38727	3402854.59965	2970850.4247	3574195.24664	1.01631372682917	0.0233458177349	0.738449905630062	0.472222222222222	0.0582031551579945
Com_2194_neg	Diethyl 2-butyrylsuccinate	C12 H20 O5	244.13016	6.291	Full match	No results	No results	25977.3314776	33899.3492316	38416.1552665	32326.1637751	39969.832797	43784.1557392	40114.1115208	44425.2913441	43370.6514173	49689.0262928	35333.5650696	42765.5097179	0.838383006647374	-0.25431861999	0.0697835394316948	0.833333333333333	0.522699790404298
Com_2197_neg	1,2-di-[(9Z)-octadecenoyl]-sn-glycero-3-phosphoethanolamine	C41 H78 N O8 P	743.54721	0.533	Full match	No results	No results	4428.30630903	4680.5276524	4802.43680053	12649.0565543	4604.74110632	4619.72326318	4366.95239925	5326.53239238	5107.40978698	3856.4351671	5218.48846686	6346.51749855	1.18405116096283	0.243731418866	0.619865886208438	0.555555555555556	0.267021204549668
Com_21_neg	2,3-Dehydro-2-deoxy-N-acetylneuraminic acid	C11 H17 N O8	291.09457	1.063	Full match	Invalid mass	No results	56677205.3541	55218238.3787	59045367.5013	14835742.2711	56682097.9777	59148230.9085	12281444.0761	16683184.1493	58401061.2607	60898775.1774	10384473.8529	57436281.6325	1.39577747234896	0.4810689522	0.250728425317491	0.583333333333333	1.47456354433726
Com_2204_neg	Dehydrovomifoliol	C13 H18 O3	222.1249	8.633	Full match	Invalid mass	No results	34221.1835587	38395.7885648	25647.0677214	39623.3272454	39443.9183845	35011.3540258	31877.2905161	32874.2328412	35387.3788682	36490.6849959	34711.0305645	33355.1387149	1.03735731082325	0.0529129064596	0.71261939699523	0.694444444444444	0.0915391229955274
Com_2207_neg	(2R)-3-{[(2-Aminoethoxy)(hydroxy)phosphoryl]oxy}-2-hydroxypropyl (9Z,12Z,15Z)-9,12,15-octadecatrienoate	C23 H42 N O7 P	475.26863	13.539	Full match	No results	No results	33902.284656	46200.83022	30504.982373	39339.0709063	36671.230868	31034.6070551	29994.781774	33157.7741089	35461.1050818	35972.4313495	25911.3050998	24285.7757019	1.17788325856859	0.236196559007	0.107666252899589	0.777777777777778	0.46028996900915
Com_2210_neg	2-Ethyl 1-(2-methyl-2-propanyl) (2S,4R)-4-(4-{[2-({4-[(E)-(4-aminophenyl)diazenyl]phenyl}amino)-2-oxoethyl]amino}-4-oxobutyl)-5-oxo-1,2-pyrrolidinedicarboxylate	C30 H38 N6 O7	594.27938	13.505	Full match	No results	No results	5197.44595373	6818.00793284	5827.56374483	9375.32757634	5389.25631308	5768.37638316	8307.32619445	3681.67928191	5454.47691896	5403.17090565	6036.88390109	6025.74922789	1.09930570998598	0.136592646477	0.484948724664886	0.527777777777778	0.290110317679502
Com_2211_neg	(+)-yohimbine	C21 H26 N2 O3	354.19291	13.036	Full match	No results	No results	19234.0960789	24896.0044222	21352.5260279	29086.1091426	20838.9797314	23461.3019961	27339.4998976	31189.3506332	22614.2459029	29739.9842818	24153.1706046	20434.6606693	0.893215429318174	-0.162919922535	0.24706457627841	0.694444444444444	0.311596542777111
Com_2213_neg	Methyl N-[(9H-fluoren-9-ylmethoxy)carbonyl]valylleucinate	C27 H34 N2 O5	466.24843	15.828	Full match	No results	No results	12391.3024177	14920.4052616	10608.2218682	10929.0867819	11234.2769839	6633.58373025	14580.5310899	14694.012148	17402.4830204	14702.7179591	11365.5335938	15438.5171904	0.756566181375382	-0.402461805749	0.0440441942501145	0.861111111111111	0.840461752694362
Com_2215_neg	Remoxipride	C16 H23 Br N2 O3	370.08912	6.98	Full match	No results	No results	32741.9026503	36027.7908188	30667.7351321	39266.3557101	2567.87339416	32488.101313	41789.9473278	39218.3578672	35153.2961308	41301.4429773	36025.3621755	45881.293093	0.725905406279232	-0.462146533971	0.235894527602321	0.861111111111111	1.63898464576583
Com_2219_neg	3,3,3',3',10,10'-Hexamethyl-3,3',7,7'-tetrahydro-8,8'-bipyrano[2,3-c]carbazole-9,9'-diol	C36 H32 N2 O4	556.23591	8.625	Full match	No results	No results	24336.4060906	30948.6771101	31575.3346567	40597.1586171	29395.2049461	44896.353412	31108.1651156	35662.081568	32875.602333	33882.5905471	26022.9126437	26794.4690816	1.08265982803935	0.114580019039	0.553016511372526	0.472222222222222	0.194317638764524
Com_221_neg	2-Methyl-2-propanyl N-[(benzyloxy)carbonyl]-O-[(2E)-4-{[4-(dimethylamino)benzoyl]oxy}-2-methyl-2-buten-1-yl]tyrosinate	C35 H42 N2 O7	602.29754	9.303	Full match	No results	No results	3654690.10373	3684631.81884	3348829.60161	3390987.44926	2872458.20307	3027975.89473	2650614.09815	2579777.2848	2023005.32465	2692877.81563	2562920.16342	1976478.93944	1.37926433985472	0.463898979876	0.0012681749030048	1	0.913612686631258
Com_2221_neg	Swertianolin	C20 H20 O11	436.09941	7.987	Full match	No results	No results	22660.9067168	25022.3741852	29410.2729817	34248.095663	33944.3428797	32772.0609751	34986.1252959	29493.0443324	35454.1377746	47094.8283654	34219.3233951	37418.2015598	0.814293624397186	-0.296378988261	0.0527176593703933	0.888888888888889	0.584847547295229
Com_2229_neg	klyxumine A	C24 H40 O8	456.27106	11.986	Full match	No results	No results	23801.756065	19073.0064778	23950.2895768	24912.9121377	23388.1029654	17278.6184544	25907.5826571	24856.8705258	28107.5496933	21560.7101852	15320.2443662	26521.1474861	0.930630951833529	-0.103718924433	0.587234867932101	0.694444444444444	0.176991783166129
Com_222_neg	Linetastine	C35 H40 N2 O6	584.28697	9.302	Full match	No results	No results	3637369.18436	3667692.37954	3336390.31147	3375433.28768	2859153.49841	3014613.70864	2637616.43797	2567696.10802	2009883.21003	2675117.07222	2549455.42824	1962660.12304	1.38106240461394	0.465778510612	0.00126690842139737	1	0.91749441418504
Com_2232_neg	maurenone	C16 H28 O3	268.20286	12.92	Full match	No results	No results	33663.4960906	45684.1472534	39516.6491824	31916.0050001	37373.2261464	38246.5021585	35701.2196423	34541.831041	37657.3953392	38712.5003094	26755.6201037	31737.5987404	1.10381872547384	0.142503265111	0.21828807587118	0.694444444444444	0.278923158663103
Com_2233_neg	(+)-Riboflavin	C17 H20 N4 O6	376.13732	8.23	Full match	No results	No results	5669.60189186	5415.55622701	6218.93414698	5898.67656896	7047.90567501	5071.23772289	40369.9074657	39162.5749671	46981.4509507	35911.6543127	40199.0350051	31597.0841688	0.150805459940994	-2.72923943228	1.94290513271864e-10	1	5.2948700984108
Com_2238_neg	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	558.26169	12.132	Full match	No results	No results	6264.8722914	6000.99149246	6148.12977824	6419.21379751	5563.10705701	5538.06011142	46645.4388137	32566.2010104	29104.0155116	33443.587503	34404.66796	35396.3104602	0.169854116781551	-2.55763190941	9.15748887300291e-08	1	4.94196681457819
Com_2242_neg	1,1,2,2,3,3,4,4-Octamethyl-1,4-bis((methylthio)methyl)tetrasilane	C12 H34 S2 Si4	354.11722	1.002	Full match	No results	No results	20389.1049909	32251.8190122	39641.9529892	32821.5863287	18978.2228268	43757.1217235	20148.0329562	20868.2205235	27644.6364743	20815.4297096	19339.0978506	20845.8641787	1.4486962138489	0.534755098882	0.0668193200029136	0.722222222222222	0.930795553897963
Com_2245_neg	(2E)-2-[(2-{[4-Amino-3-(2-fluoro-4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]methyl}-1-pyrrolidinyl)carbonyl]-4-methyl-4-(1-pyrrolidinyl)-2-pentenenitrile	C33 H35 F N8 O2	594.28792	7.744	Full match	No results	No results	28613.0114898	28433.4141282	37861.2293362	28695.0425129	40395.7935782	35596.3643921	32825.9619191	34896.1980556	34823.6631556	45632.4854392	26908.5106045	44254.3954427	0.909974241668139	-0.136102386877	0.41116533033546	0.583333333333333	0.258724570719285
Com_2253_neg	(+/-)-pantetheine	C11 H22 N2 O4 S	278.12937	7.267	Full match	No results	No results	24956.3116807	17503.8988921	25750.0787985	28261.4727163	28333.2680367	36006.8065573	36028.834497	40012.8144114	35664.1391021	41132.230162	42593.7585103	37385.8581629	0.69072017155478	-0.533826738652	0.00840572862087079	0.972222222222222	1.09356411573351
Com_2255_neg	(6R)-6-{(1E,3E)-5-[(2S,3S,5R,6R)-5-{[(2Z,4S)-4-Acetoxy-2-pentenoyl]amino}-3,6-dimethyltetrahydro-2H-pyran-2-yl]-3-methyl-1,3-pentadien-1-yl}-4-C-(chloromethyl)-1,3-dideoxy-alpha-D-erythro-hex-2-ulopyranose	C27 H42 Cl N O8	543.25905	15.002	Full match	No results	No results	27383.716766	31484.1377147	34762.2097154	42980.4266086	32247.2245913	33118.3297455	28667.0207602	27565.5040249	32610.1628632	34369.193842	30658.1257168	34453.4431021	1.07249545826547	0.100971538306	0.393568944965201	0.611111111111111	0.187014024223719
Com_2257_neg	6-Decylubiquinol	C19 H32 O4	324.22915	12.145	Full match	No results	No results	33333.7819013	34304.6895804	31649.1099944	37768.0198488	28297.095217	25691.1186799	31494.1646039	31394.7756769	33295.2404387	32469.7065541	33231.6130805	28321.5222679	1.00439937804748	0.00633304036473	0.974355645719038	0.583333333333333	0.0395780018922937
Com_2261_neg	Betamipron	C10 H11 N O3	193.07343	1.243	Full match	No results	No results	37057.3127427	33627.5485848	28487.275817	31495.9961729	36006.0993306	42950.6219919	40814.3234953	33951.8653451	45286.9397234	35611.1110892	35025.0241153	35232.5965622	0.927864414418511	-0.108014090113	0.319078016105001	0.638888888888889	0.220403130156055
Com_2262_neg	Picein	C14 H18 O7	298.10443	8.647	Full match	No results	No results	13069.3579752	17138.715343	22494.0485715	21929.5270956	20938.4821033	25353.926252	33617.6351965	35475.8638353	30879.9933049	40192.2942864	36908.2366421	43580.7933087	0.548023647152524	-0.867689948246	0.000618588117185505	1	1.72998342002781
Com_2275_neg	2457	C24 H32 O3	368.23607	10.425	Full match	No results	No results	26034.5963014	41767.8779295	31812.1276387	30452.2608259	38230.4375461	32107.9721837	27477.7352713	34222.5760269	36392.7339515	35510.3483748	36300.8292442	41055.6531086	0.949968668197664	-0.0740481635293	0.536061893674435	0.611111111111111	0.177440418568746
Com_2278_neg	(+)-syringaresinol	C22 H26 O8	418.16177	9.148	Full match	No results	No results	35328.3839548	34187.1102312	45243.1264675	40246.4987147	28883.8658585	32653.2006854	31615.8709543	39601.8924399	34742.1765043	35046.608088	30671.6070407	34788.9314771	1.04879760536356	0.0687362966848	0.600993745187749	0.416666666666667	0.114825004910483
Com_2280_neg	Dimethylbut-2-indioat	C6 H6 O4	142.02641	15.839	Full match	No results	No results	35473.8493955	35825.7239746	34412.2716554	45404.5595096	29081.7291185	28654.2138216	29779.9411983	5315.28599883	32299.3071018	36105.5645638	25525.7284313	33464.4586654	1.28532205012763	0.362129886197	0.252589048769039	0.694444444444444	1.09854474764091
Com_2283_neg	Tetraethyl 4,4',4'',4'''-[1,4-phenylenebis(1H-benzimidazole-2,4,7-triyl)]tetrabenzoate	C56 H46 N4 O8	902.32747	7.754	Full match	No results	No results	44163.1026979	29618.607911	29683.826954	14805.3047887	30014.2711957	31597.2786177	30021.4149746	26015.7522594	23041.0863776	30180.8387311	29508.0435964	28641.0512715	1.07451370905001	0.103683889329	0.856809343550942	0.666666666666667	0.0918007919519459
Com_2284_neg	Acetanilide	C8 H9 N O	135.06789	0.611	Full match	No results	No results	31040.6766809	33173.4896227	36166.4647896	42919.9093899	35006.8126716	32717.8818791	41730.8862637	43473.6743257	35062.1905816	39630.9218232	36682.6226681	24893.3952164	0.952823038242395	-0.0697197984399	0.696900552904583	0.694444444444445	0.122762228976111
Com_2288_neg	Pristinamycin IIA	C28 H35 N3 O7	525.24647	14.607	Full match	No results	No results	17039.4821642	19833.1624238	21940.4180704	22282.1097083	21182.3075897	12881.9641707	29581.4993993	21673.1480608	20247.1970014	31119.7552581	18861.123173	22323.816885	0.800794208004703	-0.32049655542	0.0955872730563969	0.75	0.627242094651656
Com_2295_neg	(2Z,4E)-5-[1-Hydroxy-2,6,6-trimethyl-4-oxo-3-(pentylsulfanyl)-2-cyclohexen-1-yl]-3-methyl-2,4-pentadienoic acid	C20 H30 O4 S	366.18805	7.044	Full match	No results	No results	26614.1911937	30044.5885114	25406.8690956	31422.7174646	32262.6013488	33342.4151811	39215.8518173	31931.0670606	44143.7199951	34907.4971168	36599.6768685	39248.4868839	0.792286283825267	-0.33590626859	0.0045111790464405	0.944444444444444	0.652589651484513
Com_2299_neg	bentiamine	C26 H26 N4 O4 S	490.16734	6.479	Full match	No results	No results	30308.0787974	29306.2426477	30295.9867006	32265.140358	23293.1605487	33106.0525514	43705.4577599	40032.1367582	32661.3764252	32290.2969965	32389.5551216	39954.4287408	0.807908584558148	-0.307736034665	0.018227510795059	0.916666666666667	0.595802456369389
Com_229_neg	Droxidopa	C9 H11 N O5	213.06272	1.077	Full match	No results	No results	2282251.78774	2299465.39368	2123744.23281	2351030.1149	2472197.35365	2358989.42365	2340340.36497	1980954.95725	2041640.99452	2150604.94019	2247460.17842	2299136.71899	1.06336381302483	0.0886352765005	0.100571989360857	0.805555555555556	0.17436451734161
Com_22_neg	N2-Succinyl-L-glutamic acid 5-semialdehyde	C9 H13 N O6	231.0735	1.066	Full match	Invalid mass	No results	56429543.1113	54665515.1655	58917153.4584	14637643.9794	55914343.0695	58810449.3438	11877655.1873	16375391.7459	58156011.8071	60551283.8677	10035249.3011	56790757.4271	1.40034501294142	0.485782317983	0.247865993999581	0.583333333333333	1.50218675983791
Com_2307_neg	2-Methyl-2-{[(E)-(8-quinolinylmethylene)amino]oxy}propyl 4-methylbenzenesulfonate	C21 H22 N2 O4 S	398.13194	6.325	Full match	No results	No results	27051.3258421	37243.7036161	31605.496883	31591.5801568	30839.1961452	36684.745884	37643.6561994	42182.8689061	43552.5913684	37550.26528	31899.5450589	32703.0240049	0.864693662339815	-0.209738979594	0.0698952654239796	0.888888888888889	0.405713149641005
Com_2308_neg	aminoterephthalic acid	C8 H7 N O4	181.03709	1.453	Full match	Invalid mass	No results	31357.9255173	41094.8888092	36527.9399835	47552.461527	36565.6858344	32709.8762277	37720.7115019	31274.1079604	43245.3198253	32076.6948169	34112.2314673	36399.5813599	1.05111111168936	0.071915182916	0.57472883327291	0.611111111111111	0.12876591052263
Com_2311_neg	5beta-cholanoic acid	C24 H40 O2	360.30415	14.322	Full match	No results	No results	32439.5901805	30359.2725849	34103.886976	39611.879001	38444.1575343	34971.8550503	29470.5624973	34435.9345186	33529.999851	37280.9453524	33068.4239399	39792.0012978	1.01133441584512	0.016260129096	0.849162686869147	0.527777777777778	0.067311391266071
Com_2317_neg	AMPA	C7 H10 N2 O4	186.0634	1.148	Full match	No results	No results	25158.9628254	39140.7791636	28409.5567185	27803.7444833	30840.173333	29501.4526877	29807.9033632	34049.7775908	26994.6796418	32049.2920523	39745.7377553	29703.5505164	0.940232828322408	-0.088910041636	0.455722811762186	0.694444444444445	0.178213417279822
Com_2326_neg	2-Methyl-2-propanyl 14-({4-(1,3-benzothiazol-5-ylamino)-6-[(2-methyl-2-propanyl)sulfonyl]-7-quinolinyl}oxy)-3,6,9,12-tetraoxatetradecan-1-oate	C34 H45 N3 O9 S2	703.26015	6.327	Full match	No results	No results	24570.8534779	34800.6378465	34471.5079796	33039.9758113	25507.265698	37153.8585267	26490.3739888	28800.3365811	31277.0723592	34545.9922713	27372.3253134	26410.650046	1.08374854726184	0.116030059551	0.40812994619817	0.611111111111111	0.212212283292975
Com_2330_neg	octisalate	C15 H22 O3	250.15606	12.539	Full match	No results	No results	23601.288338	25242.5287663	37190.5383543	42086.8726546	34032.2213	31941.8459147	32747.1642659	31511.8938529	29953.2582788	41277.3092742	34644.5788822	35361.1091254	0.944524193046633	-0.0823403446036	0.501299694419811	0.555555555555556	0.20415611019433
Com_2331_neg	1-(tert-Butoxycarbonyl)azetidine-2-carboxylic acid	C9 H15 N O4	201.09946	7.162	Full match	No results	No results	16586.5947669	14841.3166916	17417.7995631	21514.433135	23226.5882545	21089.266017	39265.7569076	36142.6915325	36761.9199037	35374.0215892	38991.139227	37274.3878022	0.51238122056704	-0.964710494874	0.000138375351467943	1	1.90637818492212
Com_2333_neg	Omadacycline	C29 H40 N4 O7	556.29237	14.535	Full match	No results	No results	24237.5992965	37276.945941	36010.0199831	33892.7418993	30784.7248016	28876.1325107	29651.7250163	35749.4150546	22539.7557738	39273.4567058	38804.5253131	29232.4106867	0.978626906131659	-0.0311691464623	0.902464101650057	0.555555555555556	0.043018481570835
Com_2335_neg	8-Epideoxyloganic acid	C16 H24 O9	360.14092	6.642	Full match	No results	No results	19158.7939325	24683.8240344	28720.9656274	34459.7986077	33173.1294845	33530.8956973	23403.9984426	38722.936068	36111.6507192	30501.1022261	33531.4107198	29857.9777635	0.90422236475429	-0.145250493619	0.38190039282844	0.666666666666667	0.32494409365143
Com_233_neg	Etofamide	C19 H20 Cl2 N2 O5	426.07626	1.138	Full match	No results	No results	1139504.36321	1050079.30405	1003468.56408	1076750.53868	984254.177459	666318.985419	818062.564702	915002.812986	855887.529791	931798.451427	707284.581448	763967.964318	1.18597181531792	0.246069724568	0.111646696438265	0.833333333333333	0.454244271979145
Com_234_neg	Lauric acid	C12 H24 O2	200.17722	13.233	Partial match	Full match	No results	3136221.90353	2970977.26173	2969621.16503	3081304.3942	2846588.24703	2667643.91025	2815104.86761	2666525.05775	2691629.76683	2545118.06607	2189837.33966	2654833.86078	1.13553307765513	0.183369731825	0.01558904186468	0.944444444444444	0.361641397852218
Com_2354_neg	dictyoquinazol A	C17 H16 N2 O4	312.11001	7.836	Full match	No results	No results	26744.2428115	24814.4555447	33768.2291863	25031.1135008	25245.7110523	28081.09284	29606.5229497	32346.0037197	30405.8269968	29195.1224736	29221.05247	23715.53204	0.938075465880627	-0.0922241061848	0.332728778089605	0.694444444444445	0.186483609266102
Com_235_neg	2,3,4,5-tetrahydrodipicolinic acid	C7 H9 N O4	171.0525	1.068	Full match	No results	No results	2181619.8408	1950966.6791	2124904.95173	2387836.2329	2052825.25512	2185000.59199	2095797.97502	1959226.27675	1997437.97188	2118616.79349	1966341.69875	1972351.23507	1.06386425803986	0.0893140843487	0.0909852937725289	0.777777777777778	0.169392104244284
Com_2377_neg	Metirosine	C10 H13 N O3	195.089	0.588	Full match	No results	No results	17004.7631782	16514.8998741	19443.1840562	21875.8763485	18033.561031	19411.0985289	20157.7659163	17529.2480249	20628.1069284	22540.0766368	17847.4664369	20603.2139402	0.941138735230989	-0.087520685561	0.311393687798427	0.694444444444444	0.1734560952114
Com_2389_neg	CERATODICTYOL A	C19 H36 O4	328.26042	13.948	Full match	No results	No results	34748.1843058	25254.9484156	39746.91508	28613.677757	31981.7299582	31348.1506998	35510.4757225	30830.9715556	28830.369109	30931.1503973	25147.7586856	31162.2484483	1.05087704069918	0.0715938746748	0.583537168102359	0.638888888888889	0.135309938216913
Com_2391_neg	(2S)-2-Hydroxytetradecanoic acid	C14 H28 O3	244.20289	12.292	Full match	No results	No results	29176.2285312	28067.9434038	31635.0359922	36027.8866812	38073.8802204	34147.9615623	13807.6663467	17271.8140031	19574.8645341	14361.5727467	10860.9047213	11689.9950143	2.25118306591773	1.17068338134	5.8616715192442e-05	1	2.31651770005522
Com_2392_neg	2-Benzyl-5-(4-chlorophenyl)-1H-pyrrole	C17 H14 Cl N	267.08142	7.438	Full match	No results	No results	32184.8182856	31289.6254677	30908.1318732	32280.109441	29276.6745047	29088.7716635	31156.8372429	29778.0746894	39293.9491124	30982.4681532	27131.8167229	33706.9767337	0.963436673084387	-0.0537382539291	0.584555637956748	0.444444444444444	0.0891199839506703
Com_2393_neg	Paradol	C17 H26 O3	278.18727	11.918	Full match	No results	No results	32972.2568679	38158.5590598	29194.6965165	29814.0630919	30501.2773109	31452.1723481	28666.6632583	29165.948718	32591.2614148	32895.2331335	24711.2345973	28793.0864036	1.08635505986557	0.119495704789	0.184975221632157	0.777777777777778	0.234305243099554
Com_2399_neg	5-Methyl-1-phenyl-5-hexen-3-yl 4-methylbenzenesulfonate	C20 H24 O3 S	344.14635	8.587	Invalid mass	No results	No results	5847.58389296	5652.95832118	8012.91345442	4932.40366252	6038.70198371	5628.31287568	7183.36640545	6787.70948296	6285.11636087	6777.52891905	8467.12416789	6481.02922918	0.860201564706522	-0.21725333934	0.0786130347432596	0.861111111111111	0.444046872180506
Com_23_neg	2-Oxobutyric acid	C4 H6 O3	102.03151	1.13	Full match	Full match	No results	23323507.8655	29052404.2748	24350258.6124	26508505.0388	28248207.8271	23547233.4806	25281598.1286	24812686.3218	24398288.512	91673075.3326	60022413.1424	29203739.6271	0.607028559464392	-0.72016370093	0.18506291113354	0.75	0.999173303385594
Com_2403_neg	4,8-Dimesityl-1-(4-methoxyphenyl)-6,6-dimethyl-4,8-diazaspiro[2.5]octane-5,7-dione	C33 H38 N2 O3	510.28604	14.534	Full match	No results	No results	27764.1189447	37600.0236378	33824.2974807	36559.8959295	36883.2268585	27332.8430759	36707.7875615	30975.5102692	25376.2606461	36311.4157286	30863.6928872	34660.9115024	1.02600791341005	0.037041858229	0.76827044554877	0.611111111111111	0.0807797770521677
Com_2404_neg	Erythronolide B	C21 H38 O7	402.26069	11.217	Full match	No results	No results	34220.9914007	32829.7011157	30730.5605092	40329.4611973	33052.8808251	34256.0500284	30872.0133188	37595.7272056	27965.3275558	31789.3209591	31542.6590083	25262.0352271	1.11021392890588	0.150837698588	0.135918053610342	0.777777777777778	0.304276429343993
Com_2410_neg	4-(4-{[(2-Fluoro-5-methylphenyl)carbamoyl]amino}phenoxy)-N-methyl-2-pyridinecarboxamide	C21 H19 F N4 O3	394.144	12.665	Full match	No results	No results	13062.1125728	10510.3756003	13648.8179943	15725.3677348	15201.5614573	14076.0581155	13343.781054	16392.3370958	15387.6287225	14317.9768251	15892.2451952	18671.6668944	0.87467408508683	-0.193182544707	0.101010250760494	0.805555555555556	0.385060715378428
Com_2427_neg	excavatoid A	C21 H34 O9	430.21969	0.542	Full match	No results	No results	35109.6145697	26862.2097848	28155.440577	32631.2764218	21820.6144961	32229.3606038	23054.8359845	31894.7862703	22502.4677697	8495.67860869	23367.2124288	27242.4694811	1.29475554610921	0.372679738293	0.163457246712914	0.777777777777778	0.897703776924982
Com_2435_neg	(+)-Marmesin	C14 H14 O4	246.0883	7.875	Full match	No results	No results	23802.3788649	21827.9925727	28985.7818617	26388.6768428	33055.91857	25263.6696205	29298.2572242	23702.2620901	27084.5824684	35088.7809783	26001.9219491	28843.778564	0.93709451149367	-0.0937335353838	0.429398247803342	0.638888888888889	0.187139387308949
Com_2439_neg	2-Phenylethyl alpha-D-idopyranosyl-(1->2)-[(4xi)-alpha-D-erythro-pentopyranosyl-(1->6)]-D-allopyranoside	C25 H38 O15	578.2204	8.655	Full match	No results	No results	30690.2227987	29856.0932992	27286.3051737	31481.2137407	25854.9777715	34527.9569624	28638.9685128	29778.5372675	28834.5693519	35152.2209556	23210.3008271	22734.6494747	1.06740465787616	0.0941072119983	0.388873427412766	0.666666666666667	0.202812739368745
Com_2440_neg	Flucythrinate	C26 H23 F2 N O4	451.15993	7.203	Full match	No results	No results	11422.6510016	8308.87927395	15837.1805318	21052.504386	12435.3742135	30615.5749229	23297.6353764	18457.3308185	25176.807349	28139.0143815	34583.3048318	29135.601705	0.627699200929422	-0.671854722538	0.0364749445560732	0.833333333333333	1.51710365328236
Com_2443_neg	BILA 2185BS	C35 H46 N4 O4 S	618.32507	11.878	Full match	No results	No results	23078.3754289	18994.9121373	25893.4770478	31093.1650207	26223.2451878	33857.2673435	30527.8378594	25621.4243608	15419.4099575	26031.3471383	21946.687643	21365.9580154	1.12935513777212	0.175499228304	0.347749041036043	0.694444444444444	0.354387062541308
Com_2446_neg	coproporphyrinogen III(4-)	C36 H40 N4 O8	656.28899	8.569	Full match	No results	No results	25664.6447654	28363.3572732	27381.3636634	40513.21463	32656.6387633	27849.6950208	29405.2084164	23334.1453974	27480.7351419	29396.1580365	29630.5526275	26960.2570777	1.09760029291797	0.134352771637	0.309728663177777	0.416666666666667	0.236366807257621
Com_2447_neg	2-({[(5S,6S)-1,6,9,14-Tetrahydroxy-5-{[(2S,3R,4S,5S,6R)-3-hydroxy-6-methyl-5-(methylamino)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-2-yl]oxy}-11-methoxy-3-methyl-8,13-dioxo-5,6,8,13-tetrahydrobenzo[a]tetracen-2-yl]carbonyl}amino)propanoic acid	C40 H44 N2 O18	840.25514	6.682	Full match	No results	No results	23442.1776237	25563.9658517	26187.3226236	27111.3970854	35887.8860546	24056.4201405	30689.0321088	26482.4446787	26125.9329604	28555.7305552	25246.1727232	25412.3517542	0.99838475963338	-0.00233218329253	0.895063011260728	0.583333333333333	0.0323191941174142
Com_2448_neg	tert-Butyl 4-(4-(3-(3-amino-4-phenoxyphenyl)-4-((tert-butoxycarbonyl)amino)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl)piperazine-1-carboxylate	C42 H56 N8 O7	784.42547	11.768	Full match	No results	No results	21123.8825731	16848.6168929	22523.0690453	18627.2096656	18714.753831	14361.5646657	17418.9829301	21092.8002602	20001.6087876	27043.9165835	19017.5953158	27666.1771876	0.848443583266087	-0.237109363049	0.14827369192248	0.722222222222222	0.447144851930954
Com_2456_neg	2-(4-Methoxyphenyl)ethyl (5xi)-6-O-beta-D-xylopyranosyl-beta-D-xylo-hexopyranoside	C20 H30 O11	446.17767	8.196	Full match	No results	No results	17336.085285	29877.1479173	31693.8217116	33950.7010202	31143.5945966	30836.9238097	28831.4818792	31268.4213096	32340.545937	32759.2115117	24219.5325175	29593.9742068	0.976678290860235	-0.034044665357	0.721953242601023	0.527777777777778	0.131546587214336
Com_2459_neg	clavulanic acid	C8 H9 N O5	199.04737	0.892	Full match	No results	No results	21213.0528278	19756.515504	22183.6878229	24817.6056999	18453.8403275	23113.8359718	23898.2576909	19599.8173544	22713.526326	21238.8223007	22396.0791152	27706.5518721	0.941735088869885	-0.0866068097025	0.384110643560241	0.638888888888889	0.165348661814274
Com_2461_neg	3-O-(3-Methylbutanoyl)-beta-D-fructofuranosyl 2-O-acetyl-3-O-decanoyl-alpha-D-glucopyranoside	C29 H50 O14	622.3204	9.879	Full match	No results	No results	26212.732776	28397.0258632	21489.8139325	23714.2521987	24460.197866	25948.4817559	25391.8669078	16398.1773009	24764.6055525	18076.4309764	23066.4806638	22061.3494315	1.15770472661991	0.211267339889	0.0968443853312155	0.777777777777778	0.434957675610955
Com_2472_neg	glyceraldehyde 3-phosphate	C3 H5 O6 P	167.98196	0.923	Not the top hit	No results	No results	35438.3150364	21490.7615055	34401.9505967	38089.4544881	30338.6967852	19797.8845045	18138.2509532	21179.2544802	18218.1277838	25605.2456201	24680.1018837	32431.871376	1.28023822854039	0.35641229394	0.133188818656482	0.777777777777778	0.667629538334857
Com_2478_neg	3-[6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyloxy]-2-(3,4-dihydroxyphenyl)-7-hydroxychromenium-5-yl beta-D-glucopyranoside	C33 H41 O20	757.21602	8.084	Full match	No results	No results	28033.3919413	21296.02367	22318.5111924	25229.8176831	30115.96806	22593.3743147	18123.8024888	23333.6894629	28686.5699262	29535.1343215	25528.9669748	26010.2757886	0.989211949862137	-0.015648427033	0.944509829427761	0.583333333333333	0.0876109228260648
Com_2479_neg	4-[2-(5-Carboxy-2-hydroxy-3-methoxyphenyl)-2-oxoethylidene]-2-hydroxy-2-pentenedioate	C15 H12 O10	352.0439	0.907	Full match	No results	No results	5779.50818744	4904.63249377	5284.22681952	5602.0284761	5504.11450777	5338.00280475	5459.00299866	5501.09085615	5687.28489156	5463.24396249	4778.86923145	5138.93208974	1.01199213732588	0.0171980810549	0.731553114577465	0.416666666666667	0.0342000028870092
Com_2494_neg	N,N'-Bis(1-pyrenylmethyl)isophthalamide	C42 H28 N2 O2	592.21464	9.437	Full match	No results	No results	17965.3587964	26569.8623526	23129.4671136	25890.850304	25172.1335717	24352.0593212	24450.8153992	22246.7928401	24587.0915995	24393.850206	22162.5610381	20817.8108301	1.03188261877064	0.0452788671284	0.707900123502079	0.666666666666667	0.0738212396094079
Com_2509_neg	IN00458	C9 H6 O3	162.0311	6.926	Full match	No results	No results	25202.6186828	23744.3954809	21259.2399904	25969.3157271	26977.0734101	27852.3648024	31357.1680133	27752.3258412	34248.5020043	29202.679929	27617.2519253	26947.0706331	0.852533575179224	-0.230171442228	0.0154805618884928	0.888888888888889	0.448199904784826
Com_250_neg	Dermocid	C23 H28 Cl2 O5	454.12978	1.093	Full match	Invalid mass	No results	2904224.53294	2633844.03735	2979802.85812	3554730.08987	2647565.83179	2379657.99345	3125264.72779	2354936.76763	2996273.88121	3030816.42312	2771625.06486	2686386.06833	1.00792926663978	0.0113943985118	0.953302335066288	0.583333333333333	0.0416846568079453
Com_2513_neg	Fedratinib	C27 H36 N6 O3 S	524.25818	7.022	Full match	No results	No results	18860.3086054	12389.1328308	13015.0163431	14679.5276687	13570.2440281	13968.0663775	34110.021441	24302.912211	25345.1854855	29878.939774	26072.1503275	25976.4291326	0.521966156533359	-0.937971827143	1.11872831547645e-05	1	1.8304589892597
Com_2538_neg	C-75	C14 H22 O4	254.15099	11.313	Full match	No results	No results	27674.0859403	27697.5117902	23692.0321593	26442.7328616	24065.6608058	21923.0636874	23861.4648576	25435.2220056	25108.9504372	27454.9068686	25711.7858371	21416.7702919	1.01681993475756	0.0240642197729	0.766606382675686	0.416666666666667	0.0487231081115219
Com_2539_neg	(2S,3R,4S)-4-Methyl-5-oxo-2-tridecyltetrahydro-3-furancarboxylic acid	C19 H34 O4	326.24487	13.604	Full match	No results	No results	32234.5798269	22128.590774	28933.8964232	23270.5463706	22525.0023263	25965.228169	29432.5852796	25020.8355653	27341.3686463	23235.2664068	24630.2959374	26737.1309029	0.991434396354437	-0.0124107830338	0.833529368968669	0.583333333333333	0.0684434636862138
Com_2547_neg	(1Z,2E)-N-[(2S,3R,4R,5R,6R)-2-{[(2R,3R,4R,5S,6R)-4,5-Dihydroxy-3-[(E)-(1-hydroxyethylidene)amino]-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-6-{2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-hydroxy-2-oxo-1(2H)-pyrimidinyl)tetrahydro-2-furanyl]-2-hydroxyethyl}-4,5-dihydroxytetrahydro-2H-pyran-3-yl]-12-methyl-2-tridecenimidic acid (non-preferred name)	C37 H60 N4 O16	816.39953	10.656	Full match	No results	No results	24230.9496217	26649.6568621	15127.9599219	20523.7961866	18095.6014762	17112.2038683	16613.6156935	21984.732677	22284.4616749	13104.8818546	20192.6025726	15329.8266582	1.11167960257657	0.152741048513	0.41702828151684	0.638888888888889	0.295714685679132
Com_2552_neg	Atractyloside (potassium salt)	C30 H46 O16 S2	726.22064	6.767	Full match	No results	No results	26661.2721203	24652.5718708	19992.0169212	22058.9336762	23849.8120313	24986.9954111	32044.247457	19365.8672438	24132.6762274	24494.3141635	19167.6992046	23106.2781063	0.999230696795698	-0.00111029705011	0.910057863582762	0.611111111111111	0.0470377656640627
Com_255_neg	β-D-Glucopyranuronic acid	C6 H10 O7	194.04205	0.983	Full match	Full match	No results	2020812.1233	2182515.50354	2783611.54283	2630711.05252	2279858.04347	648692.738316	1635445.51799	1679372.09829	2335037.74901	2276668.29257	1864859.54158	2202739.84277	1.04602903937396	0.0649229035727	0.874559095975163	0.638888888888889	0.146639733058342
Com_2563_neg	Methyl 3-anilino-2-(1-benzyl-1H-indol-3-yl)-2,3-diphenylpropanoate	C37 H32 N2 O2	536.2456	7.954	Full match	No results	No results	24247.8268913	21507.1261292	25416.8957594	21861.9715864	22531.5354805	23547.4429739	23629.0733393	26689.4871228	19353.2794506	22094.5103585	23910.3322454	19279.6701144	1.03079844785865	0.0437622699505	0.562619984183131	0.555555555555556	0.110355352050102
Com_2571_neg	Diethyl 4,4'-{carbonylbis[imino(1,4,5-trimethoxy-6,2-naphthalenediyl)]}bis(3-acetoxybutanoate)	C43 H52 N2 O15	836.33577	7.174	Full match	No results	No results	17337.7911165	20741.5632847	20701.981046	19209.0546371	24880.7235619	22494.1076835	18914.4524212	20847.0220461	30509.003693	26841.549415	21964.0959966	30017.3987737	0.840849551056299	-0.25008040542	0.128573374488062	0.75	0.472945147978439
Com_2574_neg	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	630.19246	6.682	Full match	No results	No results	16870.6775007	7137.3919132	14158.5308164	9355.13465655	8467.19127138	17266.7138355	12685.3183525	22040.2320002	26281.6809053	13009.5261427	29070.8581311	21620.8404996	0.587415178769314	-0.767547549599	0.0284060199595308	0.833333333333333	1.51812566197391
Com_2576_neg	(1R)-1,5-Anhydro-1-[3-(cyanomethyl)-4-methoxy-1H-indol-2-yl]-L-glucitol	C17 H20 N2 O6	348.13115	8.222	Full match	No results	No results	10222.5202495	6783.16272218	6414.02882883	9460.58980848	9599.40621698	12101.9960419	26068.7949952	24314.7505815	24196.3558294	29886.4205851	26680.7450615	29899.3064882	0.338919173824229	-1.56098683753	3.24139399860687e-05	1	3.08949757934913
Com_2578_neg	(20S)-17,20-Dihydroxypregn-4-en-3-one	C21 H32 O3	332.23606	11.04	Full match	No results	No results	21522.3411555	19616.2886019	24606.1580748	29348.7795166	21764.6226645	26988.556086	23031.8214696	23655.7328995	14057.4418689	25999.8125904	25394.8068114	28506.4916725	1.02275668234381	0.0324629633348	0.770125662908008	0.527777777777778	0.101332640260413
Com_2585_neg	(2E)-N-[(2R,3R,4R,5R,6R)-2-{[(2R,3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-6-{(2S)-2-[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)-3,4-dihydroxytetrahydro-2-furanyl]-2-hydroxyethyl}-4,5-dihydroxytetrahydro-2H-pyran-3-yl]-5-methyl-2-hexenamide	C30 H46 N4 O16	718.28897	8.701	Full match	No results	No results	30551.9937113	20704.2575685	23765.7657849	27527.6344827	24634.1982458	19172.1847861	19689.9211856	25445.6473902	26492.977405	22928.0576914	25735.3585217	17843.4555166	1.05951128975502	0.0833989606094	0.576296613424448	0.583333333333333	0.158523889958
Com_2596_neg	Oxazole-2-ylamine	C3 H4 N2 O	84.03211	1.226	Full match	No results	No results	23194.2050279	17837.2878166	30932.2067545	22908.9535736	26105.0897368	24340.2006536	26079.7559796	17474.9426825	21171.2209937	20305.7990475	17549.8822566	21414.1382443	1.17195916969119	0.228922308062	0.137401542583871	0.805555555555556	0.435079511092236
Com_259_neg	(2S,4S)-4-Amino-2-hydroxy-2-methylpentanedioic acid	C6 H11 N O5	177.0633	1.019	Full match	No results	No results	1255286.0264	1531212.80614	1483975.77003	1736569.58693	1334187.57284	1560647.51198	1551638.17468	1550658.19867	1581282.36942	1548694.11575	1385603.39302	1417344.02527	0.985242086146783	-0.0214498387736	0.725680899215326	0.583333333333333	0.0548917109031721
Com_2602_neg	(1R,4R,5R)-3-({(2E)-3-[4-(L-Allopyranosyloxy)-3-methoxyphenyl]-2-propenoyl}oxy)-1,4,5-trihydroxycyclohexanecarboxylic acid	C23 H30 O14	530.16193	6.853	Full match	No results	No results	23584.7675565	25848.9908676	25261.0940654	18521.1782659	29437.0457919	27177.6722083	22422.8510101	25561.9720365	27500.3509469	30298.6422736	24392.1077374	23466.3608592	0.975192141203307	-0.0362415951523	0.7129386421524	0.5	0.101756534783931
Com_2603_neg	Ebastine	C32 H39 N O2	469.29616	13.38	Full match	No results	No results	5644.57951553	3846.96227997	3823.62085046	3624.75504645	2134.31554209	4064.21594521	3990.69144483	4306.82120949	3635.28015493	5277.56034236	2167.01896215	3849.2546446	0.996203599447851	-0.0054874711724	0.961658602276324	0.583333333333333	0.0365379083250358
Com_2615_neg	1,3,4-Trihydroxy-5-oxocyclohexanecarboxylic acid	C7 H10 O6	190.04758	1.295	Full match	No results	No results	14441.4275235	26838.2525299	20022.2828771	22757.6977872	22703.934244	27922.433826	20328.4043666	20393.0598571	20106.2085284	19390.7125665	18625.4496686	16906.7097772	1.16358872488973	0.218581221984	0.24484057768635	0.75	0.37263070721085
Com_2621_neg	(2R,3E)-4-[(1R)-2,6,6-Trimethyl-4-oxo-2-cyclohexen-1-yl]-3-buten-2-yl 2-O-alpha-L-galactopyranosyl-alpha-L-galactopyranoside	C25 H40 O12	532.25048	9.675	Full match	No results	No results	27695.7536089	21866.6138966	23161.7997861	17477.7076354	21884.6087359	17748.2600118	17515.1547927	23613.1012035	15881.6756199	20014.5530175	23767.2789579	27380.7408892	1.01296876581085	0.0185896903241	0.874329685445412	0.5	0.0565962486035083
Com_262_neg	Dodecyl sulfate	C12 H26 O4 S	266.15436	13.168	Full match	Full match	No results	2275127.74031	2246471.84458	2270905.46399	2725288.25171	2194414.69371	2134408.94434	2375641.10057	2346402.83467	2526532.84037	2376470.61147	2401322.42932	2277199.54031	0.968053259527445	-0.0468416722404	0.38648545227192	0.833333333333333	0.0990196625414256
Com_2633_neg	methocarbamol	C11 H15 N O5	241.09463	6.021	Full match	No results	No results	16217.2995458	14455.0594515	16565.7117455	12370.568774	16222.2701362	12344.3857861	13645.8122451	14774.1673157	14865.1961702	15681.4230854	12649.7764143	15173.2009185	1.01596642536332	0.022852726163	0.872167174619263	0.555555555555556	0.0322489604915314
Com_2634_neg	Sarafloxacin	C20 H17 F2 N3 O3	385.1233	6.272	Full match	No results	No results	27330.9917789	16890.9998097	21462.9647254	28586.8202321	21512.5652321	25463.7488967	19774.5841998	23549.4446044	22277.090476	22411.2001615	17952.523191	17826.4435412	1.14101803964196	0.190321601001	0.226717113703268	0.666666666666667	0.343682555066275
Com_2637_neg	beta-D-Fructofuranosyl 4-O-dodecanoyl-alpha-D-glucopyranoside	C24 H44 O12	524.28156	14.784	Full match	No results	No results	24673.2123057	19889.0493084	12409.4682853	16231.0766771	15471.4663628	11242.7111838	12992.1432473	17318.5308477	17898.3874063	12698.2145402	10111.8075366	8894.10585461	1.25031906287802	0.322296296243	0.212594339925368	0.666666666666667	0.618703618184341
Com_2639_neg	4-Nitroaniline	C6 H6 N2 O2	138.0426	1.071	Full match	No results	No results	15003.6126576	21141.7513449	14431.495251	19490.577306	15672.4213976	27050.0798757	16086.3427681	15652.5615629	13779.972496	16793.3310831	13101.8767803	13453.3175881	1.26919359563735	0.343912146534	0.0862882031276964	0.777777777777778	0.612226167541097
Com_263_neg	Myristyl sulfate	C14 H30 O4 S	294.18559	13.88	No results	Full match	No results	1113786.86659	1008949.46405	1059461.64516	1222052.37872	1001049.51703	946216.008765	1016080.8581	974532.686909	1072307.55401	1053754.51004	975803.253211	905621.218513	1.0589212908708	0.0825953584611	0.248290742329042	0.666666666666667	0.156126528850897
Com_2640_neg	5-[3,5-Bis(beta-D-glucopyranosyloxy)-7-hydroxy-2-chromeniumyl]-2-hydroxyphenyl beta-D-glucopyranoside	C33 H41 O21	773.211	8.378	Full match	No results	No results	18342.4821155	19333.8615824	24070.5531641	26544.3130249	17118.1092921	20933.3936362	20758.6558697	24803.8367573	22747.0343799	21928.5605586	19615.3014977	19369.4026923	0.977712299036618	-0.0325180937339	0.706341536975756	0.611111111111111	0.0859560147952274
Com_2648_neg	4-(4-Methyl-1-piperazinyl)-3'-(4-morpholinylmethyl)-3-biphenylamine	C22 H30 N4 O	366.24303	14.775	Full match	No results	No results	20301.4032302	17926.873266	19105.1836389	21711.9800271	24331.8136295	17437.1446366	15827.6150924	20513.9516825	21787.4716141	20596.543532	15587.0148753	20605.7420478	1.05130651594432	0.0721833587025	0.524684582061199	0.472222222222222	0.156739005299747
Com_2658_neg	caroxazone	C10 H10 N2 O3	206.0682	9.378	Full match	No results	No results	23563.4608992	22547.3090231	23278.6417488	19214.4067643	11905.2329417	19975.3442073	19557.3029944	18897.3587226	18422.1663604	19646.062539	18089.9438962	17105.9683289	1.07846121261554	0.108974290199	0.647869042832987	0.777777777777778	0.15627731992181
Com_265_neg	Cinalukast	C23 H28 N2 O3 S	412.18368	5.992	Full match	Invalid mass	No results	1774563.15032	1780861.64983	2196099.6636	2292297.39808	1828181.44669	2283873.45833	2419065.0922	2051652.45307	2366181.36741	2458591.42394	2132931.71073	2371944.67844	0.880837227617525	-0.183052650776	0.059839486439861	0.833333333333333	0.368247688063455
Com_2662_neg	Ibuprofen	C13 H18 O2	206.13005	6.389	Full match	No results	No results	16788.6238222	16611.0242218	23060.7308731	22240.1057439	18860.8528286	15566.7954064	27377.1172589	19447.5180702	22177.3540566	19230.4954446	18612.4418276	22901.8482342	0.871914797035068	-0.197740932248	0.151064413793468	0.722222222222222	0.39762160758798
Com_2666_neg	2'-{[3',6'-Dioxo-4'-{3-[(N~2~-tetradecanoylasparaginyl)amino]butyl}-2',3'-dihydrospiro[cyclopropane-1,1'-pyrrolo[3,4-c]pyridin]-5'(6'H)-yl]methyl}-2,4'-bi-1,3-thiazole-4-carboxylic acid	C39 H53 N7 O7 S2	795.34352	8.548	Full match	No results	No results	19939.9212895	19956.1713651	17449.0242955	19628.8261076	15952.4374826	15235.2945097	18917.1892707	22215.6012373	22594.0936998	18305.2634471	17636.25805	15650.3517856	0.937936528312928	-0.0924377983583	0.432815158658272	0.611111111111111	0.177387260130893
Com_2669_neg	halichondrin C	C60 H86 O20	1126.57551	11.999	Full match	No results	No results	5953.44916338	4148.54758015	4951.71498736	11276.4024025	4799.22980596	8750.04281336	9440.3722294	5123.9457031	11203.3907881	12939.5656691	4426.27730016	7492.76771473	0.787720443076381	-0.344244377574	0.350607797056676	0.666666666666667	0.656612859851409
Com_2672_neg	Chloroform	C H Cl3	117.91427	4.989	Full match	No results	No results	7978.00121508	7255.00438936	7291.03474911	8614.19250916	7981.06279349	6685.18856755	5565.06591554	6800.46359162	7656.31837743	5920.55281285	7389.58366419	8021.91076065	1.1076220048513	0.147465620766	0.162935474358551	0.666666666666667	0.304036357408447
Com_2675_neg	Methyl (1S,4aR,7aR)-1-{[(2xi)-6-O-(cyclopropylcarbonyl)-alpha-D-arabino-hexopyranosyl]oxy}-4a-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate	C21 H28 O12	472.1568	9.381	Full match	No results	No results	23054.0198473	21740.7534431	23508.6376575	18707.5753832	13146.8256438	19206.338989	18984.1759411	19085.9136194	17806.635697	19364.8731556	17612.5758159	17033.3554424	1.08623927865917	0.119341937499	0.496012134580245	0.722222222222222	0.192686610120053
Com_2685_neg	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	522.19368	9.004	Full match	No results	No results	15707.1616509	23419.900131	18216.5119976	26515.3300656	21447.9749812	20331.6975905	17932.9879135	23546.5461126	15965.8105109	20585.5975279	22304.436441	17298.5802713	1.06804682697758	0.094974901302	0.544479558035296	0.583333333333333	0.17349351669265
Com_2692_neg	cholic acid	C24 H40 O5	408.28871	14.423	Full match	No results	No results	13227.1993881	11262.5207629	4797.49212234	14762.2064176	10259.6070556	16180.8919516	14945.5207262	12283.0384618	13716.2142746	14573.703342	17739.7098085	12053.1890282	0.826266335154666	-0.275321206132	0.232607186474534	0.694444444444444	0.703363437827864
Com_270_neg	Furfural	C5 H4 O2	96.02096	1.089	Full match	No results	No results	1351952.78272	337862.437372	1273356.09558	1417655.42243	975826.408889	1383374.07828	1126078.06186	1634351.1368	784245.651016	1530886.98757	1249116.54995	1232182.53837	0.891908332263794	-0.16503265311	0.482371687044755	0.472222222222222	0.521433501055189
Com_2725_neg	dihydrozeatin-9-N-glucoside-O-glucoside	C22 H35 N5 O11	545.23603	14.737	Full match	No results	No results	20235.251197	21640.2150336	25617.5165038	24311.5410288	19249.4210417	16261.511559	19694.3339878	16372.1475036	22009.7172901	10089.5254594	21979.7178265	23002.2078704	1.12521520715533	0.170200955756	0.353633647998059	0.583333333333333	0.40624910903794
Com_2729_neg	3-(3,4-Dihydroxyphenyl)pyruvate	C9 H7 O5	195.02923	1.044	Full match	No results	No results	16345.865869	12385.3353992	15607.1386865	14428.1531213	13245.8364631	12794.8772945	12721.4469418	12082.4435033	12661.8154107	12470.7839886	11258.448736	13106.4044209	1.14139534237108	0.190798581013	0.0385611871992359	0.861111111111111	0.359826463870296
Com_272_neg	(5R)-5-[(1S)-1,2-Dihydroxyethyl]-alpha-D-lyxopyranose	C7 H14 O7	210.07322	1.205	Full match	No results	No results	2007262.27118	2185720.2611	2060970.31186	2575552.21163	2025746.99232	2450544.96305	2140197.33843	1879263.6916	2471738.71438	2492197.74366	2235128.59663	2111508.57122	0.998181726799245	-0.00262560148416	0.975935416282295	0.555555555555556	0.0481782484620591
Com_2731_neg	(2E)-2-[(2-{[4-Amino-3-(2-fluoro-4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]methyl}-1-pyrrolidinyl)carbonyl]-4-methyl-4-(methylamino)-2-pentenenitrile	C30 H31 F N8 O2	554.25654	14.938	Full match	No results	No results	11272.1483775	17820.6570632	11183.006533	11652.4585788	10058.6894285	12613.9041483	14122.9234247	19546.3172198	18298.5259019	15782.4964449	14046.8625161	8906.44996953	0.822468835842908	-0.281967080145	0.222352495731646	0.75	0.513520094809045
Com_2734_neg	cyanidin 3-O-rutinoside 5-O-beta-D-glucoside betaine	C33 H40 O20	756.21321	9.328	Full match	No results	No results	18157.117896	20868.8269911	20715.7658448	19401.0564569	17664.1610156	20564.8136977	20049.3270512	18762.0693335	14524.9580508	18137.6145979	18142.2528537	17371.0628873	1.09706253551155	0.133645765578	0.10923599704241	0.805555555555556	0.269351321047206
Com_2740_neg	Benzyl 4-O-beta-D-glucopyranosyl-beta-D-glucopyranoside	C19 H28 O11	432.16236	7.486	Full match	No results	No results	17412.0589832	24474.7485622	22256.9097552	18013.9195745	18402.8121147	18560.3606688	17011.759489	17978.0334357	18030.9774755	19755.5594694	18854.4816628	20121.3787821	1.06593713575871	0.0921223568556	0.38076935720354	0.583333333333333	0.161676490676523
Com_2754_neg	2,4-Diacetylphloroglucinol	C10 H10 O5	210.05256	7.706	Full match	No results	No results	17368.1457057	15018.3924202	17468.4095707	20654.617074	20418.7633124	16655.3996566	18181.2664385	18775.9910024	18024.2295937	21631.9861578	15499.4126303	17781.1247023	0.978977172874454	-0.0306528744504	0.739513154907705	0.638888888888889	0.0648905799311904
Com_275_neg	(E)-parinaric acid	C18 H28 O2	276.20801	13.988	Full match	Invalid mass	No results	2762941.47079	2549523.51826	2435264.92923	2646991.07265	2542683.01586	2377364.21347	1794800.35692	1847456.4432	1804347.25137	1827726.9151	1941660.16707	2009293.21236	1.36431004758378	0.448171542662	1.10281260984226e-06	1	0.869087713104883
Com_2765_neg	2-amino-2,3,7-trideoxy-D-lyxo-hept-6-ulosonic acid	C7 H13 N O5	191.07874	1.353	Full match	No results	No results	17967.6858814	18920.1870325	12443.9437952	21315.9042342	15742.3549017	17686.0948826	19371.3304314	15571.4801778	24108.0986469	18140.8591353	13068.7024632	13730.7748889	1.00081665512797	0.00117770347987	0.936871202945033	0.5	0.0347773726789758
Com_2778_neg	nitropyrrolin A	C19 H30 N2 O4	350.22154	12.43	Full match	No results	No results	11526.129725	11786.0684387	16632.7149228	11457.8968832	17742.8515963	18651.2764332	19874.719544	18122.4897805	23592.8558758	18738.1753616	16032.6426752	15515.7620526	0.784765558279419	-0.349666368812	0.0531150752165902	0.805555555555556	0.715816660217004
Com_2779_neg	4-Heptyloxyphenol	C13 H20 O2	208.14565	11.312	Full match	No results	No results	19790.4572561	20664.0945834	20318.7818043	18226.7403666	22653.4703611	17993.6825098	19558.0262564	18399.1552058	17645.9205553	23643.5870443	20525.0190399	19025.3687022	1.00715632152131	0.010287622551	0.878025422186841	0.555555555555556	0.0252677156118537
Com_2785_neg	3,3'-[Oxybis(methylene)]bis(9-methoxy-9H-carbazole)	C28 H24 N2 O3	436.17734	7.664	Full match	No results	No results	19254.8565615	22779.8480199	19454.7957047	17628.089945	13420.2102207	13232.8848141	14372.1503439	18708.3070496	18204.2181372	16521.9867825	10979.6360484	16725.3749905	1.10741107922987	0.147190860673	0.434276170384021	0.666666666666667	0.27499958911531
Com_2789_neg	15,23-Dihydroxyspirost-5-en-3-yl 4-O-hexopyranosylhexopyranoside	C39 H62 O15	770.41023	10.938	Full match	No results	No results	20386.9908952	20013.6357513	19828.8052664	21107.8406407	17670.9607592	16844.7225802	22024.4660199	13682.6169216	17691.1508532	16367.1568945	20595.3394963	22351.9699275	1.02786070936861	0.0396447708366	0.664122171193779	0.472222222222222	0.122352650998303
Com_2791_neg	Ajmalicine	C21 H24 N2 O3	352.17766	12.661	Full match	No results	No results	7979.18312211	6168.98926084	7639.45520709	6279.95279075	12246.948477	6486.0708626	11842.8414072	17089.0633177	9925.62115123	5698.96958766	7601.63810631	11801.3998508	0.731722031372684	-0.450632397364	0.168507369179242	0.666666666666667	0.797855630041673
Com_2792_neg	(4S)-4-Benzyl-3-[(3R)-3-{(R)-(2-chlorophenyl)[(trimethylsilyl)oxy]methyl}-3-ethyl-1-nonen-2-yl]-1,3-oxazolidin-2-one	C31 H44 Cl N O3 Si	541.2801	14.363	Full match	No results	No results	16400.2156601	15713.0427781	20026.2963607	14274.7975275	20054.3770472	17536.0557231	17049.4471515	14235.9489118	18539.4606247	16861.8819113	11359.4296172	20762.5391599	1.05258724517573	0.0739398180573	0.565413991521464	0.555555555555556	0.176306512442664
Com_2796_neg	3-Mercaptopropane-1,2-diol	C3 H8 O2 S	108.02412	0.539	Full match	No results	No results	12100.0950148	10865.0541038	6092.04210178	15033.4858362	13088.385833	12707.8451554	16526.4041464	11060.5124653	10798.3202164	7891.97141391	11557.3475797	15132.3965509	0.957788502500398	-0.0622209776317	0.767570756222795	0.5	0.144503980906353
Com_279_neg	Eglumetad	C8 H11 N O4	185.0682	1.12	Full match	No results	No results	1594991.29089	1349854.01814	1567783.62945	1438166.63485	1408411.50431	245241.76583	1421767.73875	236142.223782	1412523.18273	1474745.58925	1394197.50506	1290317.98771	1.05183547248428	0.072909056727	0.911868937507565	0.638888888888889	0.253933901030223
Com_27_neg	Threose, D-	C4 H8 O4	120.04196	1.016	Full match	Invalid mass	No results	13708177.9179	29841502.1701	35602894.223	17408341.8948	48693142.4555	34386296.7086	40861118.6288	42839211.1368	17716300.9818	43516846.5117	38064252.8804	7586164.07373	0.942578889530476	-0.0853147244939	0.968349194532895	0.611111111111111	0.121795893607348
Com_2801_neg	beta-D-Mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose	C22 H38 N2 O16	586.21925	8.017	Full match	No results	No results	9048.68978134	10285.7171899	11788.8313834	17793.8761453	15163.7121835	17181.9034703	22790.0185094	16619.9273168	14095.3536061	19014.203658	12646.5581429	18303.3201214	0.785379491883154	-0.348538168572	0.109187533349461	0.777777777777778	0.714636490930475
Com_2807_neg	tenacibactin A	C15 H28 N2 O5	316.2008	13.006	Full match	No results	No results	4066.72429687	3970.57554423	3907.00160784	4200.12232047	3753.19213193	3740.54537899	4369.84333822	4545.5546739	4399.2502891	4294.78539656	4523.41991743	4154.75941444	0.899212920308449	-0.153265329868	0.00115811432350693	0.972222222222222	0.299315987380179
Com_280_neg	gamma-Aminobutyric acid	C4 H9 N O2	103.06316	1.045	Full match	No results	No results	981720.329605	851373.106942	969741.469029	979771.107003	895450.389195	368498.053761	971815.968013	980355.110423	929199.714979	1092065.44115	954001.914033	987422.70507	0.853199184289427	-0.229045508513	0.244792002000357	0.75	0.596557535157859
Com_2821_neg	Triethyl({3-(2-methyl-2-propanyl)-1-[(triethylsilyl)oxy]cyclohexyl}peroxy)silane	C22 H48 O3 Si2	416.31312	15.029	Full match	No results	No results	7520.02088432	11053.0504861	6035.95255753	10260.1449202	4482.88285709	6552.95585108	6202.64613509	6229.77116642	5963.13252775	2852.49336075	6318.85498931	7365.81860473	1.31409783670991	0.394072690639	0.202691223540073	0.722222222222222	0.748296050330505
Com_2825_neg	(5R,6R,7S,8R)-5-(Hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol	C8 H12 N2 O4	200.07915	1.804	Full match	No results	No results	15451.703927	11308.0493355	15854.2925085	20103.0999326	11736.157019	14614.4253284	16155.8563995	14567.3298399	15171.4646451	15048.8047294	13407.2999007	19985.546998	0.944151145197828	-0.0829102618124	0.523807246357655	0.555555555555556	0.191672729914215
Com_2827_neg	2-Amino-9-(2-deoxypentofuranosyl)-3,9-dihydro-6H-purin-6-one	C10 H13 N5 O4	267.09597	5.536	Full match	No results	No results	8239.56842707	7213.21180635	10099.3699529	10472.7997966	7128.6566624	8162.04758685	7751.00401686	7235.52228886	6115.40358703	8892.76186918	6726.15287104	7557.80814222	1.15892537410088	0.212787670848	0.124058603222811	0.722222222222222	0.401465401222712
Com_2828_neg	4-(beta-D-glucosyloxy)benzoic acid	C13 H16 O8	300.0843	6.347	Full match	No results	No results	11716.0207035	19840.7149914	15943.5422883	17600.0166358	12641.9771377	18695.121312	20987.3691894	18537.7550288	17431.1383109	21424.8522811	20438.1938256	19941.4944657	0.81203048943917	-0.300394197358	0.0512402614446185	0.861111111111111	0.628364743618242
Com_2832_neg	(2aR,3S,4S,4aS,7S,7bS)-3,4a,7-Trihydroxy-4-methyloctahydro-1H-2,6-dioxacyclopenta[cd]inden-1-one	C10 H14 O6	230.0782	1.226	Full match	No results	No results	14062.585527	18430.8794748	13946.1888223	15649.4061169	13927.1100032	16549.3662685	14118.3720719	12690.7441136	17602.2759862	13348.9730048	20379.4691378	13308.4849211	1.01221692193625	0.0175184982001	0.812707344455785	0.611111111111111	0.0672479569390501
Com_2834_neg	{4-[(2-{[3-(4-Morpholinyl)propyl]amino}-9-phenyl-9H-purin-6-yl)amino]phenyl}(1-piperidinyl)methanone	C30 H36 N8 O2	540.29573	15.727	Full match	No results	No results	17089.7561721	11993.2982219	12605.9351332	21609.411593	15550.6365304	13854.1668267	14025.5314534	21328.3290314	19020.0944453	15944.879717	12431.0551319	15396.3661268	0.944541425668604	-0.0823140232117	0.621570956073979	0.583333333333333	0.174113774189094
Com_2846_neg	isoxazolin-5-one	C3 H3 N O2	85.0162	7.279	Full match	No results	No results	20464.1734899	16968.2140396	21694.5830846	23221.5430998	18561.4531751	18742.2485388	17417.5183182	16606.05155	15609.1272387	16094.0053348	18748.4497088	19809.8447594	1.14735790356476	0.198315491751	0.0487953230466115	0.805555555555556	0.38005565039801
Com_2858_neg	Ethyl caprylate	C10 H20 O2	172.14584	14.56	Full match	No results	No results	14562.5919122	20171.9506792	14758.2960107	13684.7124959	13530.0242986	16328.8827826	20170.0305128	14894.6685088	16836.6437388	18723.9343997	14229.7421733	17153.1413127	0.912049169301015	-0.132816491556	0.27344172839669	0.722222222222222	0.265410855378556
Com_2870_neg	1-[11-(3,3-Dimethylbutanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-5-yl]-3-isopropylurea	C21 H32 N4 O3	388.24629	15.052	Full match	No results	No results	12926.6956867	9367.28105292	14740.3700046	22410.4096652	12342.8074582	10918.3095333	12830.2316722	6401.61622696	14920.8672176	11877.1697951	11028.7336327	14157.384223	1.16133832547246	0.215788324811	0.430207385454621	0.555555555555556	0.403256772087587
Com_2871_neg	4-Cyano-DL-Phenylalanine	C10 H10 N2 O2	190.07372	0.865	Full match	No results	No results	13126.8606088	13644.8413391	13713.0926698	10567.1016785	8764.8624004	10924.0447489	14028.1547266	13707.5991712	13912.4274474	19068.0546827	13167.0277676	15611.8734004	0.790442985641245	-0.339266689608	0.027477819847147	0.916666666666667	0.672450182034028
Com_2875_neg	Taprenepag isopropyl	C27 H28 N4 O5 S	520.17785	7.261	Full match	No results	No results	13384.7223946	15492.7909475	15899.2769298	17681.0700357	17954.510097	12752.0856815	15462.2934049	15170.7938459	12937.4587716	17892.7850811	12542.5045512	16167.3985414	1.03317194860168	0.0470803788409	0.695849097941225	0.611111111111111	0.0901552905366772
Com_2881_neg	Selodenoson	C17 H24 N6 O4	376.18531	7.071	Full match	No results	No results	14460.2460024	17525.8048682	12201.0260416	14902.9205733	15919.6120364	13857.8051524	15493.3589222	19232.7126274	17017.0790395	12894.3417054	14974.019008	19314.9000201	0.898318391278771	-0.154701224412	0.23395886586704	0.722222222222222	0.290090630919246
Com_2885_neg	(2R)-3-{[(2-Aminoethoxy)(hydroxy)phosphoryl]oxy}-2-[(9Z,12Z)-9,12-octadecadienoyloxy]propyl icosanoate	C43 H82 N O8 P	771.5788	0.531	Full match	No results	No results	4514.37986579	4831.94651368	4957.79952153	5130.93421392	4753.70821145	4769.17505323	4508.22684708	4359.13403562	4816.39829498	3979.9804273	4377.48826343	4870.64380545	1.07602859178789	0.105716413101	0.0653039764962322	0.805555555555556	0.209589255191399
Com_2899_neg	13S-hydroxyoctadecadienoic acid	C18 H32 O3	296.23421	0.533	Full match	No results	No results	14464.7541312	14912.6966728	14065.326912	15667.8314055	14752.5402605	15553.10019	13361.3443638	13526.6275469	15047.2691455	9611.79798595	12625.8860296	15016.73976	1.12914039681792	0.175224881328	0.110770676833597	0.777777777777778	0.368505739815167
Com_28_neg	D-(+)-Mannose	C6 H12 O6	180.06297	1.044	Not the top hit	Full match	No results	30245872.1599	27123462.9158	32665264.4094	34870698.3733	39826892.2977	32142902.3534	32071666.6002	35095031.7858	6110915.49768	32422782.9086	34042267.6188	26721316.1151	1.18268884287876	0.242070560675	0.341284849582972	0.611111111111111	0.839446547125828
Com_2911_neg	(−)-(alpha)-Kainic Acid	C10 H15 N O4	213.09935	1.219	Full match	No results	No results	13230.6675479	16393.3136638	13390.5015318	14723.6146054	18740.4318752	17507.6565333	12577.2261754	12000.9953857	17831.3035083	15541.6560684	12289.224841	12755.8603871	1.13241462384644	0.179402285242	0.178765089555354	0.777777777777778	0.368462600685173
Com_2920_neg	Perzinfotel	C9 H13 N2 O5 P	260.05514	12.498	Full match	No results	No results	12417.2073366	11707.9226629	10057.0040151	12673.2236718	18037.3613992	14949.2071532	16060.7735665	14595.1452105	18957.0506143	13081.1497914	16010.8316581	16037.9039242	0.8427224030439	-0.246870616396	0.0955198472831841	0.805555555555556	0.513573340659287
Com_2922_neg	Kynurenine	C10 H12 N2 O3	208.08476	6.503	Full match	Invalid mass	No results	13523.0325426	12049.2681103	16432.2219823	19948.3720922	13452.9403409	12788.1637331	13376.9214828	14564.8714965	18104.0575985	16991.3006911	13706.6090814	11007.1268048	1.00504965431879	0.00726677928467	0.980319779613794	0.555555555555556	0.00837257122548215
Com_2923_neg	(3S,4S)-3-(Hydroxymethyl)-4-[(R)-(7-methoxy-1,3-benzodioxol-5-yl)(3,4,5-trimethoxyphenyl)methyl]dihydro-2(3H)-furanone	C23 H26 O9	446.15645	10.824	Full match	No results	No results	11050.72977	13662.4966544	12085.8828277	20600.9358587	12348.0984495	10777.554569	12359.4509966	12921.2148038	11922.3467768	15593.8983084	14782.3697691	13357.0162942	0.994926888984565	-0.00733758005995	0.810639733975589	0.666666666666667	0.0742232848880478
Com_2936_neg	Osthenol-7-O-beta-D-gentiobioside	C26 H34 O13	554.1983	6.599	Full match	No results	No results	16413.3558049	12779.2366253	12058.4023567	11764.7004565	12330.9810171	12482.9854297	13797.6659103	10724.7137463	17329.7502885	13111.3739543	16290.6348388	13846.0811633	0.914564754125014	-0.12884277385	0.350135152264152	0.722222222222222	0.23543623523301
Com_2943_neg	Indole	C8 H7 N	117.05767	7.061	Full match	No results	No results	13249.1267042	11494.2765076	10849.5401899	14905.1714139	12577.8005869	14986.6796772	10122.3997629	13296.9034098	12141.9557212	17370.1789431	12874.3640129	13788.2343958	0.980759347832637	-0.0280289138763	0.882474571285015	0.527777777777778	0.106254638392956
Com_2951_neg	2-Oxotetrahydrofuran-3,4-diyl diacetate	C8 H10 O6	202.0472	0.527	Full match	No results	No results	5132.30611119	5947.34782427	5634.91142691	3895.66233319	3455.27367002	7667.55322915	3452.65384514	5875.70707339	4828.40179284	4991.04212873	4529.78344699	4922.07168251	1.10956055521152	0.149988405993	0.573525201728824	0.666666666666667	0.247898566515851
Com_2962_neg	2,5-Dihydropyridine	C5 H7 N	81.0577	0.604	Full match	Invalid mass	No results	13713.6540438	14134.5489623	13603.4467225	17751.7245642	17064.5518708	11384.9121611	17429.0284949	15223.8672595	12943.7280751	13284.2298781	13431.2028973	17081.1796361	0.980530988814322	-0.0283648686492	0.79051001849489	0.472222222222222	0.0861840195228364
Com_2964_neg	2-Deoxyhexopyranose	C6 H12 O5	164.06785	14.149	Full match	No results	No results	15447.077423	12174.5052859	17974.8404064	16494.8509952	11038.1706142	12333.7574695	15785.0253716	15639.8542031	15830.4574971	14258.1392854	14385.2093152	13435.3658374	0.956669945556255	-0.0639068191202	0.515350425226562	0.583333333333333	0.178137552922339
Com_2967_neg	Gallic acid	C7 H6 O5	170.0209	1.34	Full match	No results	No results	13693.190826	11101.7744182	13245.8990748	10187.9449535	12099.9175291	9727.43245328	17477.9908655	9699.29383637	16213.7099053	12965.370349	13965.2182234	10938.9598991	0.862117783129473	-0.214043110111	0.244631615599016	0.666666666666667	0.39167476091723
Com_297_neg	Glyoxylic acid	C2 H2 O3	74.0002	1.053	Full match	No results	No results	1296183.18019	1321025.98603	1438782.30405	1650187.25776	1365650.34973	1320865.66013	1431018.45968	1598826.21593	1306968.33267	1506483.50073	1245068.74576	1388855.90783	0.990028993807202	-0.0144573185746	0.851944861161234	0.527777777777778	0.0302837838888121
Com_2986_neg	4-Nitrobenzamide	C7 H6 N2 O3	166.03744	13.386	Full match	Invalid mass	No results	7512.40119566	11794.5048876	7610.75336426	7581.48324002	9110.44554424	9963.12882634	9857.26805614	9519.09812049	7937.55750295	10001.5820771	9012.10148561	9335.28390677	0.962449415619776	-0.0552173773117	0.564641394263131	0.638888888888889	0.141253765177584
Com_2988_neg	L-3-hydroxykynurenine	C10 H12 N2 O4	224.07891	3.019	Full match	No results	No results	9536.17049259	9447.37987406	9388.18478593	11233.0858753	12526.2180744	10214.7709718	12699.144762	8140.12022464	11661.954799	11938.7923893	11056.8621225	7781.28939848	0.98526579206185	-0.0214151264981	0.975758792957142	0.555555555555556	0.0191503147147041
Com_2998_neg	3,4-Dimethoxybenzonitrile	C9 H9 N O2	163.06304	1.935	Full match	No results	No results	12661.9004428	13719.7881366	12209.3475494	17716.3070749	11004.4899468	15965.094935	12058.8438649	13393.2479589	8659.94571956	10940.9652316	11691.424393	10696.4624256	1.23481360621691	0.304293284983	0.0536764939863277	0.861111111111111	0.57818516043679
Com_29_neg	4-Oxoproline	C5 H7 N O3	129.04237	1.049	Not the top hit	Full match	No results	32429544.5132	30605743.1744	31851134.3848	36309809.9663	31458047.6237	27411279.1619	34486925.5275	33609810.9231	32921617.8921	2702252.76118	31627278.4975	33570332.1138	1.12519277905701	0.170172199276	0.421693510576156	0.638888888888889	1.04503687221486
Com_3001_neg	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	754.2715	9.413	Full match	No results	No results	8966.22168201	13581.6847436	13045.6389832	8872.04505237	12288.8900702	9424.16635563	14578.6781565	9424.66525279	8445.10587637	9869.72249892	10986.1685545	11090.9396698	1.02769406201641	0.0394108473114	0.819208082709084	0.5	0.121820491399881
Com_301_neg	DL-Histidine	C6 H9 N3 O2	155.06915	1.116	Full match	No results	No results	1011711.34483	1617031.10492	261857.729661	1885471.22044	1607313.42071	1605618.35669	1737134.42569	1366155.75405	843643.053105	1557370.53918	1541380.6948	1725481.40512	0.910825686560576	-0.134753116818	0.503325654145531	0.527777777777778	0.654138210159495
Com_3029_neg	Dihydroxyindole	C8 H7 N O2	149.0472	1.524	Full match	No results	No results	10461.845177	10179.2652423	11403.9179796	15260.3139607	15833.9460759	14175.4482169	13887.9037264	13795.2100225	11801.4888003	9855.28369956	12976.7966853	12047.3633408	1.03967899173525	0.0561381547898	0.764650964776462	0.583333333333333	0.0828636150176571
Com_302_neg	Desaminotyrosine	C9 H10 O3	166.06258	4.443	Full match	No results	No results	2181282.46909	2152771.07224	1823736.27164	2048630.9362	2114809.7047	2292087.93836	1689320.3327	1686622.82595	2049634.86148	1573892.75288	1967040.06528	2012182.18502	1.14889070724988	0.200241562468	0.0318044222498622	0.888888888888889	0.39927755685803
Com_3034_neg	4-({[5'-Chloro-2'-({trans-4-[(1-methoxy-2-propanyl)amino]cyclohexyl}amino)-2,4'-bipyridin-6-yl]amino}methyl)tetrahydro-2H-pyran-4-carbonitrile	C27 H37 Cl N6 O2	512.26481	15.401	Full match	No results	No results	11744.4254864	9153.79222986	10897.195741	10631.7407153	7332.70885838	8444.67918335	8517.13099458	10284.5033339	6188.66034748	10861.1124101	10077.9476998	9417.12215928	1.0516395157723	0.072640257926	0.6389168569392	0.583333333333333	0.162127096897773
Com_3045_neg	9-(2-Methyl-2,3-dihydro-1H-cyclopenta[a]naphthalen-1-ylidene)-9H-fluorene	C27 H20	344.15728	6.047	Full match	No results	No results	12542.9655435	12569.4751716	11280.9746403	9785.18764454	12666.8062732	10438.0840819	11414.9322685	11331.1970473	13444.5501699	12808.6200202	10857.9180454	11567.1050679	0.97002660738452	-0.0439037745822	0.575106486708855	0.361111111111111	0.0914892114808839
Com_304_neg	ochromycinone	C19 H14 O4	306.08838	11.631	Full match	Invalid mass	No results	1828897.61231	2095430.95649	1962881.84601	2289789.74154	1855925.19728	1686605.89916	1826570.93318	1969040.4391	2109386.36318	2071739.70672	2079927.99061	2028609.0106	0.969736459663103	-0.0443353682021	0.50503434752145	0.611111111111111	0.0968779199440944
Com_3052_neg	2-Carbethoxycyclopentanone	C8 H12 O3	156.07831	1.358	Full match	No results	No results	12072.783993	9205.02014107	10104.996991	9683.61671477	12147.6426177	12409.1701452	15609.6808041	10362.7520019	14659.8673929	11878.0004289	10294.1375008	11457.1070243	0.883677150369357	-0.178408714677	0.221308862241171	0.666666666666667	0.330091675453449
Com_3068_neg	Benzoxazolone	C7 H5 N O2	135.03162	0.882	Full match	No results	No results	9279.94205562	10531.8881387	10905.0450397	13894.7666403	13199.2337759	9930.48754411	11789.1724569	11186.2053336	9471.71915273	9766.767527	12936.1898576	10913.3500089	1.02539921874215	0.0361857036502	0.810459119958074	0.5	0.0633264053561252
Com_3078_neg	Diethyl tartrate	C8 H14 O6	206.07843	1.401	Full match	No results	No results	7242.52589045	5765.0771467	7495.1623482	9214.36059593	6143.63420907	10766.322328	10606.3900047	7974.53378571	7315.99796501	8697.14818132	7513.3173596	10665.6834057	0.883539310827853	-0.178633769647	0.281445935388105	0.694444444444444	0.380950460592426
Com_307_neg	(9Z,12Z)-6,8-Dihydroxy-9,12-octadecadienoic acid	C18 H32 O4	312.2292	12.173	Partial match	Full match	No results	1060162.57236	1011152.73163	1000108.36875	1154520.64353	1548131.40892	1030641.13152	985543.724714	1642556.65705	1211676.01397	959007.63486	787623.613455	1113818.70514	1.01559507128198	0.0223252986661	0.812700597311739	0.416666666666667	0.0907806457866659
Com_3088_neg	turnagainolide A	C30 H44 N4 O6	556.32709	15.012	Full match	No results	No results	9086.51009739	10972.5587145	10060.5796286	10842.7171406	12661.1953643	7945.75025626	8564.38000921	9522.46536447	10590.7725879	7328.8570209	8461.43925155	9094.76414496	1.14948156188173	0.200983324869	0.138923096862205	0.75	0.377757975545594
Com_309_neg	N-Acetylleucylleucine	C14 H26 N2 O4	286.18843	6.927	Full match	No results	No results	1626253.38463	1713164.50966	1734670.441	1898703.26145	1732977.97975	1675328.83672	1749804.2271	1839299.08735	1948430.35166	1814020.65149	1727044.16083	2059277.78398	0.932053667021414	-0.101515068209	0.0739426436153872	0.833333333333333	0.196238586071253
Com_30_neg	4-Oxobutanenitrile	C4 H5 N O	83.03685	1.045	Full match	No results	No results	32428648.5372	30560251.7699	31808888.5665	36317748.212	31434302.4067	32038214.5483	34484900.413	33591392.4545	32863714.8803	2698508.53036	31617302.5407	33560955.9765	1.15265828456017	0.20496487705	0.391172308825424	0.611111111111111	1.11373765378651
Com_3104_neg	(1S,4aS,4bR,8S,10aR,10bS,12aS)-1-Hydroxy-1-[(1S)-1-hydroxyethyl]-10a,12a-dimethyl-3,4,4a,4b,5,7,8,9,10,10a,10b,11,12,12a-tetradecahydro-1H-naphtho[2,1-f]isochromen-8-yl (4xi)-6-deoxy-2-O-methyl-D-arabino-hexopyranoside	C28 H46 O8	510.32079	14.778	Full match	No results	No results	11527.8610474	5821.0676753	7268.22533128	10606.1384886	7528.9839726	6679.98754529	7777.46158588	8922.03587627	14827.9179877	8424.0296706	6496.37279438	10520.3993449	0.867716534556418	-0.204704274546	0.410090203142464	0.638888888888889	0.385916106068039
Com_3105_neg	(1R,5R,7S,8S)-1-Benzoyl-6,6-dimethyl-3,5-bis(3-methyl-2-buten-1-yl)-8-(2-oxopropyl)-2,4,9-adamantanetrione	C32 H38 O5	502.27154	15.754	Full match	No results	No results	10532.5736856	8629.66881254	14968.4363942	9209.3012791	8441.96815891	10245.0223307	11080.0434898	10613.0533539	11085.6229906	11217.30456	9624.19788307	8889.99006558	0.992269396250827	-0.0111962365019	0.806924884060797	0.694444444444444	0.084616856545021
Com_3113_neg	(7Z,10Z,16Z,19Z)-15-[(2-Hydroxyethyl)sulfanyl]-13-oxo-7,10,16,19-docosatetraenoic acid	C24 H38 O4 S	422.25117	14.486	Full match	No results	No results	7541.59192132	8831.37440398	10054.6108089	8265.9960633	7041.57066576	9539.25283941	7973.06712821	8142.68227504	8725.98426501	11009.2734141	7475.53332485	10182.3815162	0.958240137524385	-0.0615408504062	0.63484954447579	0.444444444444444	0.125392470062552
Com_3121_neg	5-[5-Hydroxy-7-(1-hydroxy-3-methyl-2-buten-1-yl)-2,2-dimethyl-10-(3-methyl-2-buten-1-yl)-6-methylene-2H,6H-pyrano[3,2-g]chromen-8-yl]-1,2,4-benzenetriol	C31 H34 O7	518.23073	15.086	Full match	No results	No results	9848.04743725	10403.678715	5974.6884813	8866.72329002	5987.93972075	7143.76476824	10655.6433169	10539.4559941	9482.5717769	10443.0548041	6096.7332559	6964.57576504	0.890052256066941	-0.168038053915	0.420700094394554	0.722222222222222	0.336937561620216
Com_312_neg	.alpha.-Aminoadipic acid	C6 H11 N O4	161.06844	1.036	Full match	No results	No results	712559.792311	860184.398404	435180.284271	168033.235751	784018.594555	753715.01677	951663.294329	69497.2064998	988880.008323	807025.279597	864725.90145	803966.708117	0.827884828450931	-0.272498014336	0.915281283566509	0.777777777777778	0.1732852667408
Com_3140_neg	Phosphoric acid	H3 O4 P	97.97676	0.528	Full match	No results	No results	6538.83023012	7389.35088536	8935.11597533	9512.9378365	6857.07538767	8569.96499533	7079.64183836	6893.97173929	7865.21165573	4422.39344621	9804.05316297	6030.18230752	1.13559234068078	0.183445023549	0.277875456322361	0.638888888888889	0.41030910144828
Com_3149_neg	(Z)-2-Butene-1,2,3-tricarboxylic acid	C7 H8 O6	188.0314	7.38	Full match	No results	No results	11420.7930655	13244.1051979	12262.7616853	11249.1013032	8918.88460377	9651.25165247	8105.93632256	11958.7049953	10795.874144	9334.58005031	10562.3744332	10633.6269043	1.08724067386489	0.120671333703	0.339779851460896	0.694444444444444	0.230158035010745
Com_3152_neg	3-[3-(2-Acetamidoethyl)-3H-diaziren-3-yl]-N-[(9H-fluoren-9-ylmethoxy)carbonyl]alanine	C23 H24 N4 O5	436.17512	7.673	Full match	No results	No results	10084.214549	10049.5004109	9240.25212656	15337.7227304	8716.87399705	11536.5104264	12098.1234008	9818.53135122	10315.5446285	12032.3939411	7498.38546391	9305.90457136	1.06379993655116	0.0892268560229	0.619912879004968	0.5	0.158368093974861
Com_3159_neg	3-(Benzyloxy)aspartic acid	C11 H13 N O5	239.07855	0.597	Full match	No results	No results	7072.16599379	9370.07036217	10831.936496	8360.75272288	8760.33244808	9483.43870333	11346.0328676	10536.42374	12002.0324444	9858.49835215	9541.66422549	9496.59939506	0.858197245942941	-0.220618823574	0.0531891297358771	0.888888888888889	0.440897543723724
Com_3165_neg	Cypionic acid	C8 H14 O2	142.09886	3.473	Full match	No results	No results	7354.09410548	8710.97346055	10016.121627	8772.06962695	8690.47951584	4745.16619738	13290.8288054	9976.88038712	8752.00889782	12458.7382513	7719.69371778	8626.77372065	0.793899959625143	-0.33297087196	0.12183252765249	0.694444444444444	0.680055320638773
Com_3173_neg	2-(3,4-Dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl 2-O-hexopyranuronosylhexopyranosiduronate	C27 H24 O18	636.09966	7.715	Full match	No results	No results	11428.9759814	9777.75520882	10869.1468084	8304.92400387	8598.03468879	9075.12803564	7866.63098022	6382.94007737	9274.45768884	5955.58008423	5724.34524768	6720.11711914	1.38474062915935	0.469615775504	0.00539861672893362	0.916666666666667	0.933438372171535
Com_317_neg	DL-Tryptophan	C11 H12 N2 O2	204.08944	5.872	Partial match	Full match	Full match	1457190.60109	1446377.66514	1704864.01563	1644384.18769	1634133.51387	1570397.68891	1619441.82655	1858244.40721	1739311.33764	1948738.70881	1577901.61207	1759527.62439	0.90042831918814	-0.151316663473	0.0356298772312229	0.833333333333333	0.292371605594802
Com_319_neg	L-Gulonic g-lactone	C6 H10 O6	178.04727	1.151	Full match	No results	No results	1082018.70203	1170734.02512	1163878.08662	1393851.25467	1335512.96721	1200455.96153	1247673.18332	1047905.66788	1048921.24964	1460299.24209	1200992.7644	1112692.93583	1.03202450418001	0.0454772262256	0.603747823501447	0.583333333333333	0.097345710823108
Com_31_neg	Setipiprant	C24 H19 F N2 O3	402.13637	1.102	Full match	No results	No results	35221646.4719	36925028.9194	37332459.9567	43323635.3232	36802730.2243	35899240.3063	39441587.7733	41020136.7968	40044909.7222	42142291.1629	37994110.045	8449894.60829	1.07849051177768	0.109013484174	0.494586197818795	0.694444444444445	0.549504110169119
Com_3202_neg	(14R)-3beta,5,6beta,10,16-pentahydroxygrayanotoxan-14-yl acetate	C22 H36 O7	412.24754	14.753	Full match	No results	No results	8269.73982808	12199.4868096	10808.1869314	11741.0233129	11908.9567348	7027.78450059	9283.5552522	6591.15372226	10028.9490909	8072.22700643	12374.4306898	7968.38429213	1.14058653937038	0.189775911958	0.33360947668838	0.666666666666667	0.369134597837805
Com_3208_neg	alloxan	C4 H2 N2 O4	142.00093	0.523	Full match	No results	No results	6885.3425082	8235.32376285	5066.65153846	10906.9995141	7119.49196756	9178.21978944	8567.1139278	7985.29614933	4241.82571151	2711.47132235	9112.4569057	6433.48088334	1.21357318499466	0.279261113388	0.298066811287297	0.666666666666667	0.70165081326765
Com_3236_neg	2,4-Dimethyl-3-pentanyl 3-(2-benzoyl-1-benzylhydrazino)-2-diazo-5,5-dimethylhexanoate	C29 H40 N4 O3	492.31093	14.955	Full match	No results	No results	7012.96981145	7792.76800241	10331.5684316	13969.8931419	12445.347103	8054.5248961	6032.26793687	5405.07338696	8304.35608358	9899.43311313	6021.45804651	9522.46088267	1.31917685412269	0.39963799102	0.110815980495417	0.75	0.773492950755013
Com_3238_neg	(2R,3S,5S,6R,7S,8E,10S,11S,12Z,14E)-2,26-Dihydroxy-5,6,11-trimethoxy-3,7,9,15-tetramethyl-16,22-dioxo-20-thia-17,23-diazatricyclo[16.7.1.0~19,24~]hexacosa-1(26),8,12,14,18,24-hexaen-10-yl carbamate	C31 H43 N3 O9 S	633.27348	15.886	Full match	No results	No results	7248.69943731	6422.46282213	9725.17181647	7167.68373982	7740.65225246	8450.77501077	9681.20214814	6437.69420067	7170.16937389	10253.0238281	6344.46977755	9374.62146539	0.949133665202389	-0.0753168205541	0.705416949992453	0.527777777777778	0.116971122128142
Com_3250_neg	2-Ethyl-13-[(Z)-(4'-methoxy-1H,5'H-2,2'-bipyrrol-5'-ylidene)methyl]-12-azabicyclo[9.2.1]tetradeca-1(13),11(14)-diene	C25 H33 N3 O	391.2614	15.051	Full match	No results	No results	1531.88024974	1008.13303029	1179.49572134	1433.76903716	2201.65745896	5093.49964877	1534.37577536	1375.36678242	3011.29693198	1032.42194265	3183.80655773	1516.32949429	1.06820534713782	0.0951890110895	0.966428139469454	0.555555555555556	0.222574316783899
Com_3269_neg	cobiprostone	C21 H34 F2 O5	404.2388	14.758	Full match	No results	No results	5527.2982395	7763.98325252	5835.72363278	4983.66375845	6409.81494745	6726.70434008	6649.16308601	7769.56761117	6973.70804505	6194.33849738	9624.01943001	7918.56755681	0.825342630219599	-0.276934935164	0.0597272683530396	0.833333333333333	0.537518647373976
Com_3294_neg	N-(2-{2-[(6-Chlorohexyl)oxy]ethoxy}ethyl)-2-(4-isobutylphenyl)propanamide	C23 H38 Cl N O3	411.25477	14.059	Full match	No results	No results	6387.0555571	8043.98831927	6901.20644969	10194.081148	5915.46473157	4887.26510626	6900.23045107	11431.9978494	9651.45327986	7197.92373824	4644.0020454	5926.46256577	0.925183524524538	-0.112188519897	0.725081739852105	0.555555555555556	0.174595444723599
Com_3295_neg	Ethyl acetate	C4 H8 O2	88.05222	15.319	Full match	No results	No results	7298.54068568	8853.64116422	7356.42371193	12333.9832144	8105.67087054	7395.74518709	11605.933775	8244.86661983	7857.71801256	6316.53289983	8195.56681193	9469.12988245	0.993311184884684	-0.00968233830211	0.947363759219328	0.583333333333333	0.0788012270089641
Com_32_neg	Glutaric acid	C5 H8 O4	132.04205	1.054	Full match	No results	No results	25689522.5233	17885970.5951	26902301.8081	34272759.7874	25369773.2889	24527990.3168	26870981.08	27656208.2782	26286207.3274	24016979.682	23622128.3979	24721523.7693	1.00962493314893	0.0138194438861	0.94490005998822	0.527777777777778	0.027255991751517
Com_330_neg	D-ribitol 5-phosphate	C5 H13 O8 P	232.03384	1.007	Full match	No results	No results	531375.771417	509152.428822	557195.54597	604705.274622	513622.3103	509306.661659	559207.52788	576381.568905	46647.7189901	578444.642452	79092.0762849	574556.237975	1.33592271840626	0.417836551976	0.212279722841891	0.555555555555556	1.92107854084968
Com_3323_neg	(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	1048.54455	12.503	Full match	No results	No results	6144.78779836	9607.28428253	7092.07618477	11563.7812586	7605.84193652	9118.331519	7129.26501344	9223.26101899	11532.7448582	9450.30206665	6334.01187372	11112.0312571	0.933380696501344	-0.0994624640432	0.626978003554226	0.583333333333333	0.232173245094844
Com_3331_neg	4-HYDROXYAMINOQUINOLINE 1-OXIDE	C9 H8 N2 O2	176.05785	0.593	Full match	No results	No results	6766.22887727	7349.97279751	8955.69551477	7797.00064785	7184.19013688	6139.64390622	9469.85209989	8841.13879621	10107.404947	8564.10722944	6843.58747234	9469.44856945	0.829201329321342	-0.270205665604	0.0350822473676839	0.833333333333333	0.524221174730764
Com_3340_neg	filicin	C36 H44 O12	668.28487	15.104	Full match	No results	No results	6670.93284109	4985.14686165	6374.47449187	5389.93590607	4324.55175794	5895.05803884	7922.5006358	8503.74016365	11436.7196043	6598.03068808	7036.07088081	7216.42922471	0.690570498451361	-0.534139392099	0.00623976633380104	0.972222222222222	1.01879235743463
Com_3354_neg	(4xi)-1,4-Anhydro-6-O-palmitoyl-D-xylo-hexitol	C22 H42 O6	402.29716	14.744	Full match	No results	No results	5933.35517618	7456.04709051	7617.35657276	7750.38957474	7534.05007751	6676.13651525	6930.2773949	6317.3329949	8045.73319781	7657.87966221	9483.02107247	6984.28745773	0.946030911238124	-0.080040770983	0.494447070266052	0.388888888888889	0.144561003003304
Com_3381_neg	Abexinostat	C21 H23 N3 O5	397.16545	5.831	Full match	No results	No results	5381.78449539	9013.03073618	9468.09255534	5782.31797986	7834.7338195	8173.97452281	8218.70676298	10398.996455	8195.76688393	7241.12229699	5156.43002811	10460.0054853	0.919126018283297	-0.121665416737	0.593605223747502	0.611111111111111	0.223613936707026
Com_3386_neg	microsporin A	C28 H40 N4 O5	512.30044	14.038	Full match	No results	No results	9110.90964582	9956.34805567	8910.74732863	6987.46230482	9217.62151778	6205.55184289	9418.50286088	8120.42901731	7915.85392902	8759.5842589	6433.43048111	8599.27023823	1.02318046316162	0.0330606224509	0.866299912189164	0.611111111111111	0.0809070914548949
Com_338_neg	α-D-Glucose-1,6-bisphosphate	C6 H14 O12 P2	339.99514	0.903	Not the top hit	Full match	No results	1956872.59967	1895743.30677	1845754.00275	1915122.72261	1880989.0728	1784196.71574	761575.436536	830903.894902	885000.742772	940335.805451	797703.542628	769923.817911	2.26232209994783	1.17780434883	2.18908677369776e-07	1	2.29408709652507
Com_3397_neg	2-Hydroxy-6-(hydroxymethyl)phenyl 6-O-beta-D-glucopyranosyl-beta-D-glucopyranoside	C19 H28 O13	464.15193	6.019	Full match	No results	No results	7641.9281587	6685.75372371	8839.38279593	8109.29289447	9186.65826853	7703.84236549	7184.67930664	8870.93027207	5946.43719138	7967.66102438	6275.1859758	6486.42360975	1.12720274403128	0.172747028821	0.144543537316255	0.75	0.348724677270169
Com_3399_neg	Micronomicin	C20 H41 N5 O7	463.30247	14.874	Full match	No results	No results	6115.1006398	5385.41010347	4345.02001019	4713.70138581	5646.44757924	5313.59663929	6276.23564359	8001.21746471	6483.17198011	6007.47765409	4523.72913356	5850.95241717	0.848597566325824	-0.236847553726	0.118895920488504	0.805555555555556	0.438473872120798
Com_339_neg	4-ACETAMIDOBUTYRIC ACID	C6 H11 N O3	145.07346	1.048	Full match	Invalid mass	No results	465866.827578	887181.46082	1103939.33475	1335638.52614	1055847.94469	1086028.94963	1139610.46777	974904.438001	1001584.84629	902426.348345	982298.231998	1200964.37172	0.956901843441028	-0.0635571505769	0.595484202894431	0.5	0.250677235359613
Com_33_neg	α-Eleostearic acid	C18 H30 O2	278.22375	14.083	Not the top hit	Full match	No results	34653495.1772	32071171.6491	30611998.9496	35168353.743	33616056.4212	32737491.9483	39255352.5362	38867873.678	40300716.6895	37249728.8332	33181051.2638	37447374.3201	0.878730556378818	-0.18650723278	0.00488837016141751	0.916666666666667	0.3598448892726
Com_3407_neg	(4E,6E,8E)-13-[(4E,6E,8E,12E,14E,16E,19Z)-10,18-Dihydroxy-12,16,19-trimethyl-11,22-dioxooxacyclodocosa-4,6,8,12,14,16,19-heptaen-2-yl]-3,12-dihydroxy-11-methyl-10-oxo-4,6,8-tetradecatrien-2-yl 6-deoxy-2,4-di-O-methyl-beta-D-galactopyranoside	C47 H66 O13	838.45305	10.295	Full match	No results	No results	8479.46958217	7320.66307637	8052.64430887	6076.80211882	7537.18885746	6422.21549645	5928.31713031	8735.02137159	7468.38509035	6253.94952749	6062.68114182	2912.96331438	1.17471722861304	0.232313521068	0.251431816232634	0.722222222222222	0.581140006178603
Com_3416_neg	Suberic acid	C8 H14 O4	174.08868	14.305	Full match	No results	No results	8518.65528339	10114.9498861	9040.95943576	7457.17027517	9248.93409133	6760.24736814	7748.52700616	10192.236656	9175.14604292	6936.99462507	8348.23679917	6782.6778723	1.03979148789169	0.056294249958	0.657462428099149	0.555555555555556	0.122059819661332
Com_3433_neg	2-(4-(1-Phenyldec-5-yn-1-yl)piperazin-1-yl)pyrimidine	C24 H32 N4	376.26372	14.361	Full match	No results	No results	5314.1002936	8399.09311575	7741.1199751	7526.17342138	3396.09675382	2578.70657243	4748.23309187	4508.42597552	3581.68076768	6254.19589772	3184.39429921	7079.78695613	1.19070842104768	0.25182017138	0.612460986284484	0.638888888888889	0.365088343677767
Com_3443_neg	Cytosine	C4 H5 N3 O	111.04303	0.528	Full match	No results	No results	3028.94071002	2966.87299721	5365.57359888	4940.42789579	4675.66891361	5822.60082404	3530.23745999	8032.07707151	3718.01226586	3443.19714931	3921.81623251	3397.03259144	1.02909535838397	0.0413766719243	0.792243405469355	0.555555555555556	0.142581121073836
Com_3444_neg	Methyl (2,2-dimethyl-1,3-dioxolan-4-yl)(hydroxy)acetate	C8 H14 O5	190.08352	1.276	Full match	No results	No results	5781.05582206	6094.05887625	8372.08898289	6516.33860824	6224.46357409	5881.3810159	5928.33516354	5394.24951411	5699.95463014	5902.73021212	5489.16763424	9596.39862642	1.02258700923643	0.0322236035126	0.739353333390344	0.722222222222222	0.101789282384202
Com_3463_neg	dihydroxyphenylalanine	C9 H11 N O4	197.06824	14.382	Full match	No results	No results	4259.47270122	4800.14275646	4495.48829415	6416.09193155	4955.05993831	3966.77484433	4768.79857644	9583.19295601	5172.78740081	6496.51447291	4819.55357613	4331.99485292	0.821458516243297	-0.283740374151	0.254090004747874	0.722222222222222	0.475056066835268
Com_3464_neg	(2R,3R)-2-[(2S,4R,6E)-4,6-Dimethyl-6-octen-2-yl]-6-oxo-3,6-dihydro-2H-pyran-3-yl (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methyl-2,4-octadienoate	C25 H38 O6	434.26817	15.143	Full match	No results	No results	6752.74377211	5082.4578237	7854.62890958	2891.24827445	6262.95598383	3238.86565555	3746.6719907	6311.50543708	5845.33797883	3257.87453384	3628.52810976	6086.26126743	1.11105074069204	0.151924704822	0.71754435932854	0.555555555555556	0.222491114601342
Com_3467_neg	Hydroxy(oxo)phosphoniumolate	H2 O3 P	79.96624	0.522	Full match	No results	No results	3966.4242385	4723.04605409	4857.13419866	5672.72549118	3247.85574723	5629.66738065	4010.15072232	3733.01878916	5704.95962782	3171.10343457	4957.98441746	3399.91661205	1.12490302356023	0.169800633923	0.364450301476551	0.611111111111111	0.339906539120589
Com_3475_neg	(.+/-.)-Phenylephrine	C9 H13 N O2	167.09418	0.578	Full match	No results	No results	6752.60484918	5446.78047989	7074.07292991	8194.66231854	7073.14106192	9186.8829003	8221.68606079	4819.71006094	6543.90621381	6900.44439581	5940.16981427	6354.51786166	1.12758263820612	0.1732331695	0.268710111493828	0.722222222222222	0.33556480451137
Com_3488_neg	1,3,5-Trimethoxybenzene	C9 H12 O3	168.07837	4.662	Full match	No results	No results	5341.99455641	6713.46766233	4700.76435442	8309.87942979	5907.84298772	9031.81834307	5227.65364104	6150.86960315	4435.14856582	4631.13335881	4920.21461574	6056.96566318	1.27317757817297	0.348433655125	0.097032794810193	0.777777777777778	0.627497225875781
Com_3494_neg	p-hydroxyphenylpyruvate	C9 H7 O4	179.0342	7.055	Full match	No results	No results	6219.79065846	7548.76279091	4538.11051725	7676.85680888	6213.30290234	8976.7705507	6142.08066001	7782.67049575	7353.96200897	8998.15756874	7290.81552056	8307.82054668	0.897507125259764	-0.15600470243	0.296598502135866	0.638888888888889	0.368296812646329
Com_3504_neg	phthalazinol	C8 H6 N2 O	146.04754	5.251	Full match	No results	No results	4228.48391298	4109.69936687	5616.54157614	4894.35569606	3484.44636775	4684.60605411	5592.62850124	4329.11165897	5932.60927521	7598.28211381	3758.74799526	4515.7560284	0.851578073029583	-0.231789292043	0.275344831833132	0.666666666666667	0.403913630577436
Com_3512_neg	10-Bromo-1-decanol	C10 H21 Br O	236.07857	8.605	Full match	No results	No results	6151.0725606	5499.68456517	6382.26797726	7646.9572175	6333.99479295	7884.00331177	6712.10681655	4804.20706865	6191.77059796	5905.93695382	7201.62209363	6843.88017762	1.05943932627408	0.083300967427	0.491896293937996	0.416666666666667	0.165376261437035
Com_3513_neg	Ethyl 1H-imidazol-2-ylacetate	C7 H10 N2 O2	154.07376	13.802	Full match	No results	No results	6721.11132318	5933.79781556	5307.18022037	7227.13329106	5215.50880305	4976.54961078	5780.92439058	6424.57374076	5523.86784276	5818.39851164	5923.28840852	5944.27377016	0.999038676086695	-0.00138756429869	0.888012623506048	0.555555555555556	0.0425135872184775
Com_3525_neg	tert-Butyl (3-aminopropyl)((tributylstannyl)methyl)carbamate	C21 H46 N2 O2 Sn	478.25828	14.732	Full match	No results	No results	5252.78106723	3792.49211898	5937.798137	6958.47896339	5594.52657956	7776.64123491	6755.75458748	6480.40979471	5784.51688431	6427.0964856	5347.8313219	6520.0769404	0.94632370117604	-0.0795943360579	0.503287365252427	0.583333333333333	0.217257570423724
Com_3548_neg	(3bR,6S,9aR)-2-[2-(1H-Imidazol-4-yl)ethyl]-3b,6,9a-trimethyl-3-oxo-2,3,3b,4,5,5a,6,7,8,9,9a,9b,10,11-tetradecahydro-1H-naphtho[2,1-e]isoindole-6-carboxylic acid	C25 H35 N3 O3	425.2698	14.316	Full match	No results	No results	6419.67018035	6598.90723261	6189.62570948	7025.29651823	6603.85821042	4783.61709927	6235.08249617	5820.0248536	6500.60410598	7213.48988335	5446.88342363	5890.36004452	1.01386632822904	0.0198674547935	0.879763373395101	0.611111111111111	0.0371330671865189
Com_3566_neg	thioproperazine	C22 H30 N4 O2 S2	446.18049	8.189	Full match	No results	No results	4982.96364396	7740.54256765	3204.96393049	8263.38643169	8611.20276982	5385.04025431	7284.77083307	6499.64402576	6089.19753619	5589.51472641	6615.84171736	4747.66747501	1.03696952587575	0.05237349732	0.949595367364945	0.555555555555556	0.0310411630380934
Com_3567_neg	cyclo(L-Tyr-L-Pro-L-Phe-trans-4-hydroxy-L-Pro	C28 H32 N4 O6	520.23463	14.162	Full match	No results	No results	2001.60580688	1731.52445005	3006.32398871	1917.4368769	1822.96372334	1990.75652535	8859.73926723	2365.32289851	1681.44905037	2707.47057353	1577.85425635	3239.64133921	0.610362683819593	-0.712261333098	0.281519047324646	0.611111111111111	0.936402403093335
Com_3571_neg	(2S,8S,15R,22R,25S,26R)-8-Benzyl-22-[(2S)-2-butanyl]-15,26-dimethyl-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptaazapentacyclo[23.2.1.1~11,14~.1~18,21~.0~2,6~]triaconta-1(28),11,14(30),18,21(29)-pentaene-7,10,17,24-tetrone	C33 H39 N7 O5 S2	677.24546	15.307	Full match	No results	No results	5422.86676338	3546.3547091	4918.60242759	7409.95223253	6699.30580966	5191.19846077	7487.76660156	6006.99443249	5496.11325139	4850.70847571	6830.62020099	6602.07799298	0.890380164354887	-0.167506641814	0.312795258244155	0.666666666666667	0.375208154403041
Com_3596_neg	Gusperimus	C17 H37 N7 O3	387.29738	13.987	Full match	No results	No results	3948.67981202	647.44420937	2230.63527335	2360.72045809	1867.4156295	892.43021683	1638.95236158	662.249388892	783.387690361	781.361413081	1402.94916811	1171.64985959	1.85501639126596	0.891431934821	0.146251539757736	0.75	1.43346934145035
Com_35_neg	Glutaric anhydride	C5 H6 O3	114.0315	1.055	Full match	Invalid mass	No results	24347899.3383	16515525.5302	24552788.0089	33827220.4148	22909998.471	22840154.3225	24736891.8755	25958850.1293	23656072.4183	23827772.2505	21930478.9449	22674280.6227	1.01547256336327	0.022151260575	0.961178296184504	0.5	0.0233082758660476
Com_3603_neg	Hippuric acid	C9 H9 N O3	179.05785	0.529	Full match	No results	No results	3011.15076758	5495.76861151	6183.8146633	4877.81319314	5037.55651724	5188.85005022	4402.60932205	6280.32066973	3895.93227055	3060.22828459	4504.65538737	4439.6792233	1.12080943769893	0.164541009047	0.432449550459322	0.694444444444445	0.318905488999741
Com_3616_neg	(3S,4R)-2-(Allyloxy)-6-({[(3S,4R)-6-({[(2R,5S)-5-({(2S,5R)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxytetrahydro-2-furanyl}oxy)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]oxy}methyl)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl]oxy}methyl)tetrahydro-2H-pyran-3,4,5-triol	C26 H44 O21	692.23845	15.523	Full match	No results	No results	3606.34647669	5652.28403516	4068.40587516	6002.26004522	5084.44728282	4847.89845055	6802.8509761	4775.73414783	6118.96343474	4015.10027554	6093.84104192	4657.1721584	0.901366029946832	-0.149815015092	0.394798138277422	0.638888888888889	0.287986445223085
Com_3617_neg	3-Hydroxyvalproic acid	C8 H16 O3	160.10971	3.959	Full match	No results	No results	5287.36177678	3857.07421064	4278.41051475	3621.88911869	3935.88233782	4303.61543728	8446.21100237	4068.98223701	5248.09351221	3459.49195903	4016.96182283	4069.99031117	0.862656621788838	-0.213141682208	0.47425451934797	0.444444444444444	0.33749494801676
Com_3619_neg	4-Methoxyaniline	C7 H9 N O	123.06806	1.671	Full match	No results	No results	5287.27384594	6380.38824876	4227.66688947	4257.97481917	5116.81500595	5136.30655897	4835.1344214	6918.09715942	6653.35354141	5372.31987618	5861.242133	5588.96465598	0.863105080586896	-0.212391880775	0.103041911308773	0.805555555555556	0.421018421343105
Com_361_neg	Pentadecanoic acid	C15 H30 O2	242.22385	14.347	Full match	Full match	No results	1329817.73707	1334620.5277	1381401.84638	1416449.9741	1378781.47242	1024347.28946	1328445.55412	1274312.68519	1362143.93826	1311329.21276	1042513.71631	1330462.39894	1.02826584863756	0.0402133082347	0.690895137696191	0.75	0.0787265501820951
Com_3620_neg	N-Methylanthranilamide	C8 H10 N2 O	150.07872	0.589	Full match	No results	No results	4269.4485825	3376.6289521	5180.14729435	5664.86713767	4080.95751217	4616.20464736	6634.73846332	4168.09612906	6083.8526647	4574.58807354	4713.26127577	4320.66403559	0.891558460144131	-0.16559869536	0.322813825526824	0.666666666666667	0.321049393873829
Com_3632_neg	N-(4-Pyridinyl)-N'-(1,2,3,4-tetrahydro-9-acridinyl)-1,7-heptanediamine	C25 H32 N4	388.26335	13.983	Full match	No results	No results	3254.59874212	3947.33015739	3893.02201898	2472.75984364	3989.77905694	2815.01627703	4595.10143455	4979.69245774	3024.50997637	2179.10561585	4603.34996478	6160.64354425	0.797595516023002	-0.32627079577	0.318067395956258	0.722222222222222	0.534787183112263
Com_3638_neg	(-)-Shikimic acid	C7 H10 O5	174.05241	15.563	Full match	No results	No results	5941.63970303	5780.24471427	4335.0055302	5730.80669129	7216.51024913	4191.98448553	6092.0713153	5361.37563689	5933.00631202	5708.82278216	4988.60407919	5784.7259662	0.98014637164316	-0.0289308825215	0.705454167521606	0.472222222222222	0.101125918315601
Com_3645_neg	(1S,4aS,5R,7S)-4a-[(2xi)-alpha-D-lyxo-Hexopyranosyloxy]-1-(D-threo-hexopyranosyloxy)-5-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-7-yl (2E)-3-phenylacrylate	C30 H40 O16	656.22932	15.646	Full match	No results	No results	6446.73498432	2497.70891457	3918.75246952	3213.98901312	4728.88881185	2258.09243992	7461.55557321	2632.59051988	4178.15456872	2385.51375849	2753.27003014	5915.20284818	0.910680920632087	-0.134982435873	0.803126416693076	0.444444444444444	0.276800947228895
Com_365_neg	1-(sn-glycero-3-phospho)-1D-myo-inositol	C9 H19 O11 P	334.06547	0.965	Full match	No results	No results	1157465.15938	1446981.10962	1309005.16014	1516348.66613	1219978.60431	1129005.96519	1133269.64126	1247111.44759	1330718.49125	1137024.94337	1158218.86224	1176368.8315	1.08298709868005	0.115016056629	0.212967513325297	0.638888888888889	0.211066929729152
Com_3660_neg	frajunolide E	C28 H38 O11	550.24033	14.554	Full match	No results	No results	5026.62708025	5548.50814792	8174.04082702	6109.2496379	2933.41311483	4347.96940769	5508.12700355	4931.25379337	4781.43134241	6177.82025161	5515.3776621	3847.95523652	1.04479047138505	0.0632136445044	0.965107123077221	0.555555555555556	0.110918865529173
Com_3663_neg	2-Benzimidazolinone	C7 H6 N2 O	134.04774	2.768	Full match	No results	No results	4155.86004504	5952.13961922	4434.28445912	4123.74324927	4242.66330243	6185.36372786	5294.62977469	5571.1049106	7611.33949624	7935.14124025	5081.76620427	4177.7216468	0.815605977107454	-0.294055746811	0.161140477044775	0.722222222222222	0.546557206868834
Com_3689_neg	3-Indolecarboxylic acid	C9 H7 N O2	161.04734	9.492	Full match	No results	No results	2823.75318526	3635.16506748	2537.2507217	3764.34064936	2452.36208402	3397.33457764	4222.52168544	4064.79502889	2356.40056378	2701.65030751	3145.38678228	1860.57132443	1.01410691507907	0.0202097605495	0.793195327366758	0.527777777777778	0.160464190076462
Com_368_neg	(+)-Lacosamide	C13 H18 N2 O3	250.13093	5.991	Full match	No results	No results	1065179.0431	1085623.98915	1080210.33899	1248388.82494	1062914.48439	1118393.8435	1171436.72966	1182422.6299	1251606.1887	1228075.10084	1271773.41156	1216591.00001	0.909696379409282	-0.136542983654	0.010142758717251	0.888888888888889	0.268671989848736
Com_3712_neg	(3beta,5alpha,6beta,11alpha,22E)-5,6,11-Trihydroxycholest-22-en-3-yl acetate	C29 H48 O5	476.35159	14.592	Full match	No results	No results	4551.95133579	3636.8085872	3499.74518858	3220.24383626	4841.87363538	4557.44691026	6461.67900782	3362.62779374	3589.23171035	3622.35955963	3581.08917879	4160.66463558	0.981048147960016	-0.0276041520019	0.976345537447619	0.555555555555556	0.0755908231309536
Com_371_neg	2-Pyrrolidone	C4 H7 N O	85.05244	1.039	Full match	No results	No results	904332.346571	661934.505899	673952.551185	1058632.90942	605776.864073	815943.025853	916186.566418	778407.903566	773611.440208	761729.619509	821879.187334	947841.819615	0.944179298797193	-0.082867242797	0.468572634905308	0.638888888888889	0.206105805996705
Com_3721_neg	3-Phenylpropanoic acid	C9 H10 O2	150.06763	1.709	Full match	No results	No results	7195.2333489	4310.88244579	6231.41292251	6369.61289162	6207.16967749	4962.35201994	7660.41624602	4695.34276177	5442.87509047	6772.07965744	3841.005839	5108.56306651	1.05239754875553	0.0736797932949	0.634216162948962	0.555555555555556	0.194248406975636
Com_3726_neg	4-Nitrophenylalanine	C9 H10 N2 O4	210.06396	2.626	Full match	No results	No results	5660.57497626	3622.28961272	4242.33546252	4636.42984305	3185.81275541	4830.23675753	5173.3074494	3658.21440359	6993.50245812	4977.23644166	4961.45403269	6242.9259107	0.817882753019772	-0.290034053384	0.141629036683171	0.805555555555556	0.556171307589389
Com_3736_neg	(+)-a(S)-butyr-amido-r-butyrolactone	C8 H13 N O3	171.08902	7.876	Full match	No results	No results	6344.27421118	6160.4789881	7154.53156574	5393.78372192	5430.40632658	6631.45813423	5826.40999507	6488.19133653	5740.44541023	7602.82871067	6154.21903567	5829.43050145	0.986010342513615	-0.0203253154091	0.824841430762064	0.5	0.0403376198649505
Com_3743_neg	4-O-beta-D-Xylopyranosyl-D-xylopyranose	C10 H18 O9	282.09401	3.456	Full match	No results	No results	5451.17491319	5707.73641579	6303.34613323	7018.27904245	5985.74841877	4245.94558721	4872.04222283	4289.63165715	4941.00489156	4879.28698783	6344.18224011	5106.90137791	1.1406096733911	0.189805173218	0.176472409415756	0.722222222222222	0.35744410235951
Com_3753_neg	stylissatin A	C49 H63 N7 O8	877.47395	8.815	Full match	No results	No results	3482.73450493	4744.26223325	3198.2827907	3159.15585313	2268.16900741	4760.73314767	2954.10209541	2965.11902986	3045.36066303	2813.87335732	4479.97181386	2467.33444979	1.15420340271934	0.206897489353	0.382203422056134	0.75	0.362395668859338
Com_3756_neg	5-hydroxymethyluracil	C5 H6 N2 O3	142.0375	16.008	Full match	No results	No results	2918.78430527	3011.23788561	5060.84755659	3335.29742297	4943.28279592	5871.42309518	4981.37423468	4807.46816088	4366.86838478	6136.42992805	5559.1725574	5311.94128005	0.806747351261361	-0.30981115887	0.108908307625641	0.722222222222222	0.694884107580999
Com_375_neg	phospho(1-aminoethyl)(2-carboxypropyl)phosphinic acid	C6 H15 N O7 P2	275.03141	0.928	Full match	No results	No results	21986.0959523	21781.9043035	22211.1518233	23567.3632926	21739.3321879	21794.1517243	21293.5404205	21026.2287873	21475.992782	21599.0828928	20171.003582	21811.3742523	1.04477077177035	0.0631864421082	0.0281076795253267	0.916666666666667	0.122504316752651
Com_376_neg	Dithizone	C13 H12 N4 S	256.07857	1.059	Full match	No results	No results	808266.855066	741529.697527	911662.850309	861431.192646	802907.440712	789216.614362	841120.221222	785612.533957	166231.105747	694858.27919	783395.228452	780358.294491	1.21311190000364	0.278712633834	0.285847520429824	0.805555555555556	0.880287879281387
Com_3786_neg	Methylphosphonic acid	C H5 O3 P	95.99743	8.44	Full match	No results	No results	6112.47394963	5618.43534773	5829.29851646	6729.04811522	4068.14645551	3972.59628803	5393.83886415	6086.5944707	5139.89076807	6305.72329934	4722.8468895	3777.91051569	1.02873960209012	0.0408778487866	0.850573246278579	0.583333333333333	0.109012595105927
Com_3797_neg	acetol	C3 H6 O2	74.03646	1.858	Full match	No results	No results	4736.75749813	5275.29055463	3825.6007404	7728.05092037	4340.99170935	2842.82469599	4665.57255645	4593.41959179	4101.12471292	5716.68536363	5319.8345367	3747.41356935	1.02151310067004	0.0307077064211	0.91992677928491	0.527777777777778	0.0840814837539499
Com_3806_neg	Cipemastat	C22 H36 N4 O5	436.26663	14.246	Full match	No results	No results	3534.89425005	4046.73306402	3078.33607083	5229.949711	5556.73040634	3618.60712503	4497.21466416	3636.74975094	2998.41284582	5060.64189195	4122.28411142	3766.74820933	1.04082705141325	0.0577303637408	0.805047230777065	0.5	0.0858617391762614
Com_3808_neg	Tentoxin	C22 H30 N4 O4	414.22573	11.437	Full match	No results	No results	5964.08504855	4607.40630705	5806.34288193	4139.88397321	5613.20204032	5503.98156005	4362.01168561	6823.72512727	6370.22163406	6165.84929036	4964.08549117	6258.26210167	0.905298797817107	-0.143534056302	0.323687514818374	0.75	0.27609753184063
Com_382_neg	2-[p-Chlorophenyl]pyrolidine	C10 H12 Cl N	181.06634	1.132	Full match	No results	No results	1175640.26963	1183973.31249	1283595.98776	909879.635817	1241673.82538	1074196.83871	1104091.03067	1122853.12005	1322355.75806	1236764.25432	1232904.4058	1203935.10422	0.950997020124995	-0.0724872743669	0.374064902867629	0.611111111111111	0.153291507636031
Com_383_neg	Hendecanoic Acid	C17 H32 O2	268.23926	14.516	Full match	Invalid mass	No results	1122055.43711	976600.026077	895203.926932	889641.455725	1006131.78413	982727.834468	833050.129521	854194.778896	1298597.85981	805462.495929	973328.422896	1143389.42025	0.993963692725588	-0.008734940566	0.939191362529003	0.611111111111111	0.058980295006198
Com_3862_neg	Mimosine	C8 H10 N2 O4	198.06361	1.79	Full match	No results	No results	6322.14322084	5233.49384985	3684.32840949	5605.28091048	3464.55682607	3595.15423346	4876.41654985	6285.63698593	3398.88657545	5664.12452912	4671.9994244	4028.53170376	0.964715045923752	-0.0518252276793	0.759347982553025	0.527777777777778	0.155673311144951
Com_3865_neg	2-(alpha-D-mannosyl)-D-glyceric acid	C9 H16 O9	268.07856	5.771	Full match	No results	No results	3272.9426589	4740.83784212	4804.24397992	5223.11945119	6059.66873668	4220.86940395	5076.7793962	4579.36589031	5594.66378389	5031.93398524	4022.00374673	5661.55739066	0.945117619120594	-0.0814342121539	0.520377937490319	0.583333333333333	0.192719837993404
Com_3871_neg	2-[Cyclohexyl(3,5-diiodo-4-methoxyphenyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane	C20 H29 B I2 O3	582.02803	12.946	Full match	No results	No results	1282.11127532	2888.63918713	2826.72369163	3265.72958252	2083.2415525	3069.3783251	3129.82560777	2376.67725505	2962.34177017	1721.42258655	3862.87570238	1980.11743411	0.961490256621587	-0.0566558569737	0.809321083655558	0.472222222222222	0.133503354642226
Com_3898_neg	(Z)-2-[(1S,2S,4S)-1-Formyl-2-hydroxy-4-(hydroxymethyl)cyclohexyl]vinyl beta-L-glycero-hexopyranoside	C16 H26 O9	362.15674	6.538	Full match	No results	No results	5587.64412408	4167.8869401	6242.12123928	4043.2744313	4540.66512614	4996.31612859	4725.12538992	3511.356458	6008.62188941	4538.0628636	3924.30812793	2860.1617846	1.15684951848869	0.210201212717	0.234734531787144	0.722222222222222	0.4519427866281
Com_38_neg	(15Z)-9,12,13-Trihydroxy-15-octadecenoic acid	C18 H34 O5	330.23981	10.825	Partial match	Full match	No results	39546182.5014	38187915.9236	39925127.9164	39833272.4233	41623801.9995	42648799.7777	41057616.5722	41112429.2857	41058689.4719	41032977.211	40913962.0961	41293662.5673	0.980913501388602	-0.0278021721225	0.270379801223584	0.666666666666667	0.0569291179426534
Com_3901_neg	dimethyl itaconate	C7 H10 O4	158.05751	15.802	Full match	No results	No results	4789.79421266	3453.29100714	4262.40306521	5598.06426894	3072.64413164	3129.29409493	4503.96188559	3972.19321496	3514.57384406	4023.27069142	5704.13884038	5227.3451693	0.902024662095449	-0.1487612164	0.381759895496966	0.666666666666667	0.331086345895162
Com_3918_neg	Paraldehyde	C6 H12 O3	132.07837	14.538	Full match	No results	No results	4460.89190957	3747.72074109	3703.29806273	3888.88625851	5834.74409676	4671.3843865	4249.90977438	4026.62824561	3675.12387352	3772.19320718	3625.39906168	4368.9838773	1.10914332722187	0.14944580744	0.273294468733458	0.694444444444444	0.261157827550303
Com_3919_neg	IN00107	C21 H26 O12	470.1417	5.946	Full match	No results	No results	3984.33816785	4265.06639097	4844.79841894	4672.82882482	5322.6925553	5644.25350706	4320.49006749	3528.31346868	5794.01104177	6042.59640211	4666.15404698	5470.19609622	0.963523842411107	-0.0536077284155	0.789293045289856	0.583333333333333	0.133903869326653
Com_3929_neg	Undecylic acid	C11 H22 O2	186.16129	14.204	Full match	No results	No results	4333.94033994	2906.08888411	3320.40543574	3984.21400496	4687.6647533	5014.92314215	3273.23531723	4619.54036997	2980.21551193	4632.856866	4044.71250658	2867.48082149	1.08159478051258	0.113160094689	0.528961861038447	0.638888888888889	0.229187590382546
Com_3932_neg	5-hydroxyvaleric acid	C5 H10 O3	118.06274	15.897	Full match	No results	No results	2821.25625968	3416.78977792	3957.02102923	3641.6655938	3403.63543801	3604.17028774	3635.70953116	4577.83662506	3548.57138523	4419.65163961	3924.93672022	5568.23134377	0.811863265231494	-0.300691327062	0.0392688425115509	0.833333333333333	0.565537482372615
Com_3941_neg	N,3,5-Trimethoxy-N-methylbenzamide	C11 H15 N O4	225.09944	6.974	Full match	No results	No results	2060.77026157	1997.23463802	2807.41488354	1937.27136646	2199.98884873	1802.07686843	1836.9972986	2571.98423965	2609.42506103	1926.85954074	2953.72267191	2984.17350418	0.860351892614228	-0.217001237522	0.211045752849862	0.666666666666667	0.40077534380913
Com_394_neg	N-Acetyl-L-glutamic acid	C7 H11 N O5	189.06327	1.078	Full match	No results	No results	935368.788574	992869.881453	876290.168977	1244609.41279	1035789.78791	904065.921993	863934.784665	806532.307962	960713.890022	1025945.36857	847763.758159	1004114.18118	1.08712820789805	0.120522091231	0.250101027363974	0.694444444444444	0.22963258624552
Com_3957_neg	2-[(3S,3aR,5R,8R,8aS)-3,8-Dihydroxy-8-(hydroxymethyl)-3-methyl-2-oxodecahydro-5-azulenyl]-2-propanyl beta-D-glucopyranoside	C21 H36 O10	448.23015	8.187	Full match	No results	No results	3756.40826117	4182.49861546	4503.59701842	3566.62282722	3985.91840534	4675.60945147	5354.9306231	3694.85287679	4612.92997576	4283.40214428	4752.94971155	3525.75231217	0.940736935307296	-0.0881367462022	0.494149953662415	0.611111111111111	0.159133650751714
Com_3966_neg	Chloromethiuron	C10 H13 Cl N2 S	228.04773	4.028	Full match	No results	No results	3167.67445222	4499.64581471	3299.15332452	5479.81941264	3447.16686802	4585.68665003	5035.45344443	2820.32018851	4104.93033938	5544.65242971	3571.22643938	3779.36405104	0.984840635042375	-0.022037805481	0.933958432152819	0.444444444444444	0.0437687967567129
Com_3992_neg	adrenaline	C9 H13 N O3	183.08913	6.174	Full match	No results	No results	4803.8100554	3189.30047895	3428.95413057	4755.35979198	3818.13297706	2953.60362694	3866.33792589	3732.45567647	2468.57224506	4814.35149788	4159.03386429	3448.35950945	1.02045658219249	0.0292148007066	0.859137655518027	0.555555555555556	0.0968956740769766
Com_39_neg	Aceturic acid	C4 H7 N O3	117.04218	1.015	Full match	No results	No results	24590532.521	24532960.76	22472928.696	26839489.6833	23148983.2363	22651381.0714	24526496.1052	25107003.1258	25017127.8852	24308451.0164	22876684.3356	23160488.0577	0.994758660619543	-0.00758154044714	0.842469867065348	0.583333333333333	0.0202612241688514
Com_3_neg	α,α-Trehalose	C12 H22 O11	342.11548	1.102	Not the top hit	Full match	Partial match	512485567.02	524095224.434	519260684.456	588920525.427	562705500.721	510039557.004	560469500.356	602448402.573	564190759.778	568263747.609	537346534.871	508092685.765	0.963091432408937	-0.05425532608	0.286911240629738	0.666666666666667	0.105797754886088
Com_4008_neg	Tricyanic acid	C3 H3 N3 O3	129.0175	9.172	Full match	No results	No results	2881.60398002	3049.44751242	4002.04587293	3556.43433724	4651.95861418	2908.79670614	3409.05310059	2712.44972357	3384.04671825	3575.80652575	2367.83713498	3512.07990737	1.11017266088858	0.150784070842	0.365913115573681	0.361111111111111	0.279429102067016
Com_4020_neg	Indole-3-acetic acid	C10 H9 N O2	175.06282	7.997	Full match	No results	No results	2969.07948088	2765.2745628	2081.3012881	3269.4436079	3550.39634076	2164.28890599	2086.02477823	2648.24277756	3242.73751314	2946.02552138	2658.55466531	2910.12716	1.01868039916329	0.0267014912826	0.939997829433595	0.583333333333333	0.0765701628483506
Com_4021_neg	gitogenin	C27 H44 O4	432.32429	14.859	Full match	No results	No results	2333.00410793	1425.94853859	1347.20633317	2558.60088172	1983.28353726	2636.70659584	4278.09765677	2633.72918612	2829.23733577	1858.17557029	1647.66968463	1524.71915573	0.831644927993944	-0.265960395802	0.46815454256246	0.638888888888889	0.433911149267746
Com_4029_neg	DEHYDROASCORBIC ACID	C6 H6 O6	174.01614	13.061	Full match	No results	No results	3257.44492473	3450.27148143	3496.21363128	2837.41659374	3996.26551125	3823.43218233	3430.21666626	2675.73391349	3043.57947151	3118.42878029	3738.95688483	2740.0973866	1.11276629563159	0.154150628137	0.166667797073138	0.777777777777778	0.301771756516381
Com_4043_neg	moniliformin	C4 H2 O3	98.00008	4.434	Full match	No results	No results	2336.63930737	2633.69118003	2351.87068122	2158.88088725	2452.12029692	1644.17828806	2922.51157368	3446.31944992	2506.22179368	4941.49277182	2279.85759508	3560.6655167	0.690712376675072	-0.533843019772	0.029849213690026	0.861111111111111	0.972916651274106
Com_4044_neg	Dimethyl (2-oxopropyl)malonate	C8 H12 O5	188.06778	13.295	Full match	No results	No results	2474.16571657	2871.85716306	3349.39712519	2890.85945489	2768.05455948	2893.04466417	4074.34557823	3502.8408346	3489.4842343	3443.31632556	2259.40693072	4143.34846604	0.824730605803069	-0.278005147821	0.112156733120891	0.833333333333333	0.499487448896126
Com_4050_neg	Propylparaben	C10 H12 O3	180.07822	9.45	Full match	No results	No results	2439.21909703	1831.52440711	3362.05755561	3063.64065139	2577.56828688	2393.03459011	2907.87330102	4093.50032951	3179.64695371	2290.63533684	2310.98835581	3233.00456119	0.869635322543271	-0.20151755445	0.298018608985941	0.611111111111111	0.38637465861705
Com_4052_neg	(1S,2R,4aR,5R,8R,8aR)-2-Acetoxy-8a-hydroxy-5-isopropenyl-3,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydro-1-naphthalenyl (2S,3aR,9bR)-6-chloro-9b-hydroxy-5-methyl-1,2,3,3a,5,9b-hexahydropyrrolo[2,3-c][2,1]benzoxazine-2-carboxylate	C29 H37 Cl N2 O7	560.23083	13.705	Full match	No results	No results	3821.26892634	2753.07966347	3937.51098216	2502.72001505	2553.1132792	2074.06645195	2799.8369864	2968.59973999	3113.10375319	1878.40177194	2704.98480188	2955.82245711	1.07435773908362	0.103474461168	0.663447954684159	0.527777777777778	0.194050353997267
Com_405_neg	Narcissoside 水仙苷	C28 H32 O16	624.16919	9.723	Partial match	No results	Full match	1023697.91078	1114431.50076	1173850.71325	1257993.51027	1128056.09412	1269092.04442	1247338.92164	1210280.24085	1110536.09146	1221306.10869	1204661.3184	1229760.92232	0.964456538358318	-0.0522118678185	0.335170851188192	0.583333333333333	0.107306157113109
Com_4070_neg	Maleamic acid	C4 H5 N O3	115.02646	3.331	Full match	No results	No results	3409.83002428	3618.64475513	3551.26214986	2960.84721096	2480.71390198	4302.78515958	2636.55118489	3023.1889558	3261.74923663	2773.43014578	3076.60853071	3561.05406427	1.10863178306704	0.148780273567	0.322960931497159	0.666666666666667	0.268368640376871
Com_4071_neg	N-Acetyl-L-phenylalanine	C11 H13 N O3	207.08907	8.482	Full match	No results	No results	2764.0187424	3798.02509268	2329.60307476	4693.44600706	4305.25137472	4383.29985585	3309.25944923	4067.66058764	3380.07323148	3098.85103818	2655.29374851	3252.48562836	1.12700203688751	0.172490122968	0.479894625000998	0.666666666666667	0.282447105248315
Com_4072_neg	bendiocarb	C11 H13 N O4	223.08375	4.681	Full match	No results	No results	2102.82713171	3290.54653131	2561.19137618	3358.15460136	3017.57488942	2687.9991338	2673.69640927	4504.55228161	2553.37418317	2123.84114744	2803.6695906	3403.06878402	0.942204792669424	-0.0858874243729	0.748515360261147	0.472222222222222	0.119633179895269
Com_4074_neg	medorinone	C9 H8 N2 O	160.06323	4.73	Full match	No results	No results	3938.85628782	3429.20255162	3174.10257198	3398.85664881	3857.22238482	3703.93066338	3471.64760223	3170.42710846	2643.4556838	3553.86187265	2749.21240726	2959.67310235	1.15925431823016	0.213197100771	0.0334962901525336	0.833333333333333	0.423090913664665
Com_4084_neg	2H-Pyran	C5 H6 O	82.04153	13.976	Full match	No results	No results	2521.8520829	2524.1707501	3682.446466	2643.52877511	3581.94772821	3055.84498055	3025.68727712	3442.03754081	2432.17201928	3051.0975007	2994.62455785	3051.61464696	1.00069773168861	0.00100626303703	0.938008257156105	0.444444444444444	0.0225469432519143
Com_408_neg	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	480.20615	1.101	Full match	No results	No results	1278782.46782	959332.985305	1077172.59885	1437874.70403	1334632.49552	1257655.3975	1052212.16785	818676.356714	879988.721039	1084666.27179	1029888.46745	846607.212262	1.28595942631974	0.362845124493	0.010766017095356	0.888888888888889	0.696807137314065
Com_4091_neg	(2,2-Dimethyl-1,3-dioxolane-4,5-diyl)dimethanol	C7 H14 O4	162.08883	4.002	Full match	No results	No results	2031.91051292	2779.51347252	2549.17915706	2446.03691809	4326.77108679	2807.30894462	3357.33331138	4106.45533495	2093.74172425	2702.52328467	2105.63863106	2979.52638765	0.976679534022407	-0.0340428290279	0.883364483461133	0.555555555555556	0.0642722531736486
Com_4098_neg	2,4-DB	C10 H10 Cl2 O3	248.00084	7.172	Full match	No results	No results	1783.56020056	2903.61240257	3491.01753828	2696.3120051	2815.79523498	1705.92382203	2751.27284168	2695.77117027	3211.77808674	3423.59676576	2205.68801565	3512.94942342	0.864904921427361	-0.209386548178	0.263319538020484	0.638888888888889	0.463302039400025
Com_409_neg	Allantoin	C4 H6 N4 O3	158.04361	1.057	Full match	No results	No results	980647.385392	851174.133277	1003062.19907	1102693.08165	875403.126753	864393.58069	968793.519814	1054200.8831	819568.157693	999780.367701	1001173.76888	1005461.14873	0.970660798586241	-0.0429608668976	0.585812845564227	0.583333333333333	0.0937089083302427
Com_40_neg	4-Amino-5-{[(dihydroxyboryl)methyl](methyl)amino}-5-thioxopentanoic acid	C7 H15 B N2 O4 S	234.08437	1.016	Full match	Invalid mass	No results	23048186.7883	22792700.1602	20742854.0832	24812034.045	21466211.9226	20692439.4022	22765762.3606	23162190.031	23150864.0725	22601971.5783	21439729.9972	21644791.234	0.991014877058296	-0.0130213796581	0.748481011759215	0.583333333333333	0.0318781786848219
Com_4106_neg	3,4-Dihydroxymandelic acid	C8 H8 O5	184.0365	2.195	Full match	No results	No results	2929.76071042	1829.42185397	4430.72959862	2772.54514094	2569.15461503	2952.05314284	2482.47138324	3310.647612	1894.69031469	2847.63474742	2961.3405618	2779.18153609	1.07420136507172	0.103264459953	0.718117252070624	0.5	0.152803269443804
Com_4117_neg	Terminalin	C28 H10 O16	601.99635	12.855	Full match	No results	No results	1410.69092562	1361.20213292	985.559002575	1554.45565848	961.627800676	1162.22486847	3164.61537183	1133.88409207	985.701712162	2758.50319374	3175.66049767	1146.8932738	0.601342916078911	-0.733740171769	0.154629100765833	0.666666666666667	1.12693111539492
Com_4118_neg	3-deoxy-D-manno-2-octulosonic acid	C8 H14 O8	238.06815	15.664	Full match	No results	No results	2932.73629474	2929.70358421	3326.43453905	2880.35133501	3230.40798455	2888.60164853	2641.18184909	3229.3430323	3034.37666921	2652.16493246	2391.02859315	3023.83613065	1.07166563217852	0.0998548441867	0.206159780990317	0.666666666666667	0.204388745816374
Com_4127_neg	amphidinolide Y	C26 H42 O6	450.2993	13.423	Full match	No results	No results	1615.31276653	2848.77399791	3829.69486791	2433.89855194	3242.32235296	2417.39836907	2703.23751119	2607.33995084	3424.50381148	3065.04759831	3905.05999701	2595.94494931	0.895430909864004	-0.159345974616	0.365194630959315	0.666666666666667	0.374917542590776
Com_4131_neg	oxazolidinone	C3 H5 N O2	87.0317	2.616	Full match	No results	No results	2992.13993511	1991.93279225	2627.30811795	2561.61838412	3210.8588407	2266.96729294	2632.18016918	2818.38362043	2639.95862236	2198.69129511	3082.26078636	3610.02784657	0.921639619964318	-0.117725357385	0.42338855606575	0.666666666666667	0.23155759129112
Com_4134_neg	5-Methoxybenzimidazole	C8 H8 N2 O	148.06318	5.932	Full match	No results	No results	1983.33062532	1930.17995007	2543.79689286	2445.87746727	1913.97333685	2050.77189146	2100.56214197	2958.86899677	2320.54856922	3617.58132965	2469.27622134	2273.65724919	0.817504822175409	-0.290700854297	0.0840830406415562	0.805555555555556	0.533342341541773
Com_4136_neg	Benalfocin	C11 H14 Cl N	195.08155	5.479	Full match	No results	No results	1600.38506889	2396.83032016	1598.02090968	1770.05015657	1552.36801186	2099.05449728	1620.30856807	2245.3428874	2526.64432469	1423.76905598	2544.27464411	2392.45066953	0.863866560576162	-0.211119614979	0.30523687267584	0.694444444444445	0.385635018369742
Com_4139_neg	4-Amino-3-[(1-carboxyvinyl)oxy]-1,5-cyclohexadiene-1-carboxylic acid	C10 H11 N O5	225.06303	6.958	Full match	No results	No results	1653.26858471	2119.56427079	1724.310679	2214.32941681	2496.93041613	2872.53897618	2631.77105062	3040.69346496	2302.67357726	2323.41420322	1849.45373756	2843.05341788	0.872582914232331	-0.196635869848	0.23865531065246	0.722222222222222	0.403378040423166
Com_413_neg	Glycerophosphoglycerol	C6 H15 O8 P	246.04958	0.999	Full match	No results	No results	1123358.73652	1044088.91947	1148340.38612	1616949.19846	1132027.99977	1026511.74526	1041881.31663	1160434.89022	949591.71778	966105.763426	970895.592544	1073636.15925	1.1507058332981	0.202519069714	0.123964450767694	0.777777777777778	0.366248682808696
Com_4143_neg	Vanillyl alcohol	C8 H10 O3	154.06253	13.463	Full match	No results	No results	2263.1258604	3786.01862043	3746.9481906	3613.60830099	3086.85177945	3386.60189997	2169.34373855	2656.24988482	3558.80094588	3274.10043928	2812.17409466	2937.09019495	1.14220068828528	0.191816159069	0.248295552803025	0.777777777777778	0.381153480374069
Com_4144_neg	n-Propyl GalIate	C10 H12 O5	212.06808	10.241	Full match	No results	No results	2064.19662467	3216.71796309	2283.97838977	3089.03411333	2885.04019156	2077.6640015	2261.46717273	2486.5095329	2651.04457177	2815.45621771	1931.25918643	2520.11041723	1.06482981710819	0.0906228749273	0.605437966435156	0.611111111111111	0.153694582985544
Com_4156_neg	2-Oxoglutarate dianion	C5 H4 O5	144.00563	7.912	Not the top hit	No results	No results	1631.27721438	2143.97474243	1606.37050337	2550.41754505	1770.96608651	2498.48056229	1674.70064894	2641.73651721	1598.71612788	1922.21472231	2377.13239002	1639.41039151	1.02932161900716	0.0416938332031	0.810299077602218	0.527777777777778	0.0961043228156887
Com_415_neg	N-[3-(4-Benzyl-1-piperidyl)-3-oxo-propyl]-4-butyl-N-(2-furylmethyl)benzamide	C31 H38 N2 O3	486.28867	14.362	Full match	No results	No results	872565.021382	535189.242314	744099.106039	782744.571637	851849.084556	931711.877619	1129519.79198	993768.739434	964759.003783	626103.219002	560243.052233	1406740.89072	0.830495870114161	-0.267955100909	0.387433241615137	0.722222222222222	0.423130765814016
Com_416_neg	4-Methylene-L-glutamic acid	C6 H9 N O4	159.05259	0.98	Full match	No results	No results	711786.322342	705637.67318	754489.999	698453.97034	639552.904396	698901.883565	710724.429672	557378.571277	858461.247231	651110.593076	622831.037594	712000.344312	1.02342039730385	0.0333988924139	0.642214191515776	0.555555555555556	0.0873667390494798
Com_4170_neg	DL-Carbidopa	C10 H14 N2 O4	226.09465	4.947	Full match	No results	No results	1835.01048774	1808.12389236	1704.74032234	2807.79627648	2115.49786826	2788.78314664	2798.78766297	1802.949683	3765.71701088	1714.80655649	1616.62720193	1505.71262578	0.989045579637988	-0.0158910865395	0.877407215355718	0.638888888888889	0.0835457830089334
Com_4189_neg	2,3-dinor-8-epi-prostaglandin F2alpha	C18 H30 O5	326.20844	11.627	Full match	No results	No results	1930.36115774	1786.49949981	2121.73003008	2898.50287072	2718.63150038	3348.0044375	3202.93499797	1916.14891878	2442.93437567	2043.44830254	2304.54767647	2879.91234738	1.00093326206247	0.00134578466212	0.948201902734206	0.5	0.0412756825495792
Com_4192_neg	Homoserine	C4 H9 N O3	119.05791	11.518	Full match	No results	No results	2178.13530002	2140.06071965	1775.78736828	3623.15203064	2403.21937995	1810.37883783	1740.58208883	1533.79390983	2677.53887165	3483.56466011	2446.74440607	2128.03621619	0.994323694532197	-0.00821250821531	0.994893403133333	0.472222222222222	0.0938479584907245
Com_4195_neg	metharbital	C9 H14 N2 O3	198.09988	3.197	Full match	No results	No results	1646.93693134	1440.55421062	1773.46032895	2041.40567544	1584.68367963	1776.45423519	3454.8969079	2137.28192315	2167.30930082	2533.16565208	2010.09951447	2948.40146815	0.672965111052917	-0.571396382646	0.00498291629691802	0.972222222222222	1.07334468879133
Com_41_neg	N-Glycosyl-L-asparagine	C10 H18 N2 O8	294.10544	1.014	Full match	No results	No results	23003397.2595	22833746.2395	20838809.4616	24896224.3394	21491610.24	20780818.7565	22739879.0013	23165021.4258	23109602.7176	22593305.8208	21470916.4892	21640119.0413	0.993510646541168	-0.00939266729179	0.804099274355085	0.583333333333333	0.0251265744714761
Com_4208_neg	2-Methyl-2-propanyl 2-(1,1,1-trifluoro-2-hydroxy-4-penten-2-yl)-1H-pyrrole-1-carboxylate	C14 H18 F3 N O3	305.12357	8.669	Full match	No results	No results	1934.47155787	2501.30292192	1696.55907416	1474.63165357	2376.75702617	2141.38637682	1858.48239898	2741.32948616	2312.95258573	2764.97029587	2161.6164248	2653.54680082	0.836624160116342	-0.257348434012	0.110406119629331	0.777777777777778	0.524742919078861
Com_4234_neg	4-methylquinolin-2-ol	C10 H9 N O	159.06793	8.382	Full match	No results	No results	2579.32281851	1243.75862145	1641.03710911	1335.50587618	1431.6707743	1165.73580634	1926.42731044	1334.84817213	1121.04560249	1619.60381438	1428.95331374	1489.01993587	1.0534908413602	0.0751777719799	0.846819153031118	0.5	0.166659276073109
Com_4242_neg	5-Methylcytosine	C5 H7 N3 O	125.05851	6.308	Full match	No results	No results	1465.21677016	1608.80701246	1346.32193098	1707.30416672	1438.30799038	1405.26685556	1961.40368616	1403.36627289	1885.97367182	1260.15432209	1300.79712139	1819.69740765	0.931456665588722	-0.102439443052	0.540103270536825	0.527777777777778	0.164054036374506
Com_4243_neg	6-Deoxyerythronolide B	C21 H38 O6	386.26639	12.968	Full match	No results	No results	2232.94932189	2492.01660983	1351.94624656	2152.44078502	1494.80259222	2255.33265461	1525.23919695	1209.40095676	1641.55653782	2002.33488529	1261.29165505	1555.95031575	1.30271674787277	0.381523430136	0.0759602529053327	0.777777777777778	0.714096231926968
Com_4255_neg	dysoline	C16 H19 N O5	305.12553	8.67	Full match	No results	No results	1556.51765952	1049.54324581	1525.31239145	793.162101899	1206.57921506	1378.29666031	746.944908885	1766.46951572	832.120918545	934.795155129	708.263320193	761.59097627	1.3059425987345	0.38509148621	0.12215487101132	0.777777777777778	0.829864370787573
Com_4259_neg	Malondialdehyde	C3 H4 O2	72.02088	13.92	Full match	No results	No results	1986.01504866	1196.58394494	1648.03650752	1462.15136096	881.311526743	872.745689232	1240.65747952	1316.22300445	1097.18383406	1867.00996872	1474.00258298	1024.77354758	1.00336585588763	0.0048477497529	0.891745913626955	0.472222222222222	0.136520217159587
Com_4266_neg	Dehydroglycine	C2 H3 N O2	73.01615	0.737	Full match	No results	No results	1071.44147274	621.498453017	1569.89705175	1770.98310183	1580.78133638	887.843421996	607.183313605	1092.39565065	663.123963338	811.651865743	831.971289906	899.136906041	1.52940606301661	0.612971498474	0.0803281059156054	0.777777777777778	1.06051780552793
Com_434_neg	Nonanoic acid	C9 H18 O2	158.13034	11.454	Full match	Full match	No results	157018.85838	798628.206485	828483.385406	969628.545209	851480.897569	837619.778247	875048.041045	914150.729196	868531.230675	880479.25859	807738.850543	842946.7465	0.85622464785321	-0.223938728374	0.349830435334375	0.722222222222222	0.829143508980677
Com_437_neg	3-Hydroxy-3,5,5-trimethyl-4-(3-oxo-1-buten-1-ylidene)cyclohexyl β-D-glucopyranoside	C19 H30 O8	386.19315	8.054	Partial match	Full match	No results	843608.650708	824612.460786	851246.336215	939144.035136	968100.126467	1124142.19027	1009028.09973	1092758.27934	1150269.76842	1207150.49929	1189721.47077	1007478.77449	0.833911431439075	-0.262033929693	0.0112319819500886	0.916666666666667	0.520841943909879
Com_441_neg	Dihydrothymine	C5 H8 N2 O2	128.05824	1.038	Full match	No results	No results	443039.546035	525459.427529	449641.966749	510808.160115	559625.462027	481243.033206	465608.117383	477856.607422	544864.008632	446257.437095	527007.026088	478791.190049	1.01000998683214	0.0143695582067	0.858393659787564	0.527777777777778	0.0367264132318758
Com_446_neg	Hexitol	C6 H14 O6	182.07863	1.049	Full match	No results	No results	1050726.47002	1072677.98644	127484.336872	1118286.22317	923565.441722	994477.473484	171462.274265	1192368.21249	983996.597176	877766.987852	831730.784702	1009653.01167	1.04346576387025	0.061383266425	0.99864240687497	0.611111111111111	0.490770723559134
Com_448_neg	6-Gingerol 6-姜酚	C17 H26 O4	294.18225	11.312	Partial match	Invalid mass	Full match	1133563.45285	1133902.1726	1090525.59452	1202939.21328	1010394.53292	1020630.8289	1101855.20664	1079476.57773	1129756.71089	1138287.23616	1011274.88621	1028575.49615	1.01583080624542	0.0226601311284	0.672859992005927	0.555555555555556	0.043662910388658
Com_450_neg	Furmecyclox	C14 H21 N O3	251.15135	13.391	Full match	No results	No results	858858.406768	898527.79232	821110.990135	934609.13988	817398.818572	836187.603893	892807.770345	826210.94496	888354.2674	822420.615476	781080.43916	834597.595047	1.02402572603954	0.0342519598335	0.451668963520409	0.611111111111111	0.066726606788539
Com_451_neg	Pyrogallol	C6 H6 O3	126.03139	1.2	Full match	No results	No results	861716.045776	907485.215874	940915.729499	1021698.42416	983586.638953	906599.106674	1047349.03811	965574.44707	1031481.31924	1017069.31307	869230.124762	1013644.61621	0.945772412554972	-0.0804350347692	0.172760578513883	0.75	0.155228882130951
Com_458_neg	2-hydroxybutyric acid	C4 H8 O3	104.04718	0.76	Full match	No results	No results	1008962.41508	916934.86524	1255621.9438	1162813.83304	1097858.71861	878363.529471	973650.353006	411242.659452	935256.353303	964415.892316	949037.159501	841074.819841	1.24550882933703	0.316735248793	0.138045390599771	0.777777777777778	0.70433580741026
Com_45_neg	Asparagine	C4 H8 N2 O3	132.05323	1.016	Full match	Full match	No results	19693348.0062	18901004.3606	20131525.2141	21686741.5759	19282829.7135	18203590.4003	19790589.8953	20146386.4495	20630698.1755	20421693.2972	19435284.1229	19319828.089	0.98458851081614	-0.0224071900549	0.552158767426797	0.694444444444444	0.0478250612210239
Com_464_neg	N-acetyl-L-2-aminoadipic acid	C8 H13 N O5	203.07884	1.035	Full match	No results	No results	508760.393498	557152.678687	452227.533033	498348.865539	598572.24792	556968.226094	488517.905403	572960.873022	643401.84263	435071.263144	449484.916932	578598.646995	1.00126087498401	0.00181791224727	0.925031305889743	0.527777777777778	0.0574190933113099
Com_46_neg	2,4-di-tert-Butylphenol	C14 H22 O	206.16665	13.726	Partial match	Full match	No results	21371087.8825	19211151.1136	20142629.8726	20503582.7234	19454759.4835	19878111.4049	20470116.781	35620734.0277	22269944.13	20430758.4618	18990706.2438	21893568.5692	0.863150940449176	-0.21231522726	0.242035467237042	0.722222222222222	0.347292505392384
Com_472_neg	Isoscopoletin 异莨菪亭	C10 H8 O4	192.04182	7.073	Partial match	Invalid mass	Full match	839402.284412	881600.908252	937926.774041	980230.682154	955351.028568	943760.065489	932258.434101	973472.953237	999086.464891	999077.018877	918257.338644	1037561.98542	0.945143663744051	-0.0813944563281	0.0901658666853536	0.75	0.161728769230622
Com_480_neg	2-Phenylethyl 1-thio-alpha-D-galactopyranoside	C14 H20 O5 S	300.1046	1.041	Full match	No results	No results	938962.703456	853634.673893	891604.535093	1048156.4835	926707.155803	996729.82111	945468.747973	1096557.68395	1056941.55686	887850.968868	822290.686439	785732.528826	1.01089453429698	0.0156324900366	0.804465941939165	0.527777777777778	0.0449253873338351
Com_482_neg	1-Oxo-1,2,4-butanetricarboxylic acid	C7 H8 O7	204.0265	0.937	Full match	No results	No results	989035.888286	710274.185159	956440.017608	1029911.0679	972886.379513	931638.873033	936973.484632	937492.333027	926055.520087	1022981.64547	881582.295863	947857.03873	0.988898541187605	-0.0161055836442	0.776650552083865	0.638888888888889	0.0483800993724238
Com_487_neg	Imidazolelactate	C6 H8 N2 O3	156.05275	1.009	Full match	No results	No results	455098.030285	494344.156	494319.202572	452638.124068	416801.622062	295787.725755	607689.31127	420059.38013	378123.904325	400307.330935	480135.622024	599890.049224	0.903951147012211	-0.145683288915	0.417405292759783	0.444444444444444	0.302345558065423
Com_488_neg	4-pyridinecarboxaldehyde 2-benzothiazolylhydrazone	C13 H10 N4 S	254.06286	0.971	Full match	No results	No results	447497.227958	708900.043095	669148.296595	714266.139135	583223.567868	551876.959299	706897.291727	683983.476889	759591.891057	809427.328185	511909.099096	688958.064539	0.883229486329543	-0.179139758062	0.222976619125528	0.694444444444444	0.357320915948589
Com_489_neg	(1R,5S,6R,8R,9S)-3-Bromo-9-chloro-2,2,6,9-tetramethyl-7-oxatricyclo[6.3.1.0~1,6~]dodec-3-en-5-ol	C15 H22 Br Cl O2	348.04906	0.921	Full match	No results	No results	946988.567706	1001335.38589	1090962.67665	974376.97647	923709.287201	933693.900875	851000.580646	799576.6855	933625.173727	898364.852408	857771.200735	853141.850373	1.13046866582744	0.176921004224	0.00435481706966359	0.972222222222222	0.342258905299633
Com_490_neg	Pipecolic acid	C6 H11 N O2	129.07857	1.161	Full match	Invalid mass	No results	922964.633774	1047824.53869	909102.344068	930131.128353	610445.050338	894690.732211	815054.440769	1042467.13669	799608.525038	1008542.27434	813901.585421	889639.798684	0.989932355850456	-0.0145981486984	0.848860356245579	0.611111111111111	0.0494258581800668
Com_491_neg	Erythritol	C4 H10 O4	122.05748	1.204	Full match	No results	No results	98115.896742	91770.2408578	65802.0300403	126460.48363	102072.95292	113352.218068	143456.770041	94872.7029042	73738.2653374	87581.1109801	84329.988436	83125.9927842	1.0537272654674	0.0755015048554	0.674223415121357	0.666666666666667	0.170423434441992
Com_498_neg	Pacein	C28 H24 N2 O7	500.15861	1.076	Full match	No results	No results	486400.810752	515073.506313	479874.917877	609296.286192	614792.260332	592360.842668	575114.962103	552343.457505	498130.411374	640969.215874	609123.691562	480418.123627	0.982628276777356	-0.0252823392307	0.792044936430451	0.527777777777778	0.0522723945349172
Com_4_neg	DL-Lactic Acid	C3 H6 O3	90.03153	1.339	Full match	No results	No results	305594051.412	325332932.475	434851921.302	499288151.181	324493743.226	329611379.06	292474170.224	277089399.19	395513781.797	312371896.833	533649894.381	243751224.173	1.07996777513783	0.110988264849	0.517414346875514	0.694444444444444	0.267321230677439
Com_500_neg	Nicotinic acid mononucleotide	C11 H15 N O9 P	336.04903	0.963	Full match	No results	No results	992081.384884	1006405.94412	1044277.97084	1033898.02994	909430.003019	787670.251599	817986.824784	837856.401613	844569.49866	783985.861309	836335.726457	816040.768261	1.16954155082435	0.225943117871	0.0167556795001063	0.861111111111111	0.42788381451051
Com_501_neg	Formiminoglutamic Acid	C6 H10 N2 O4	174.06366	1.01	Full match	No results	No results	688940.03848	526738.939699	652408.327537	672999.418852	608027.425259	650639.555804	644351.413839	499603.778514	554405.764547	583688.54552	561977.921978	692167.161757	1.07453184858885	0.103708244162	0.26236476824233	0.694444444444445	0.206437603834214
Com_50_neg	Myristic acid	C14 H28 O2	228.20829	14.009	Full match	Full match	No results	28857836.5364	22614919.3396	25276284.8932	29524746.0901	26438712.5776	25651906.1471	35201014.7615	30699194.3797	26687995.2867	23542991.9128	17005880.4169	26151645.6726	0.994197223556708	-0.00839602054122	0.895159673116037	0.555555555555556	0.0767959870178615
Com_511_neg	Dodecanedioic acid	C12 H22 O4	230.15113	10.824	Full match	Full match	No results	714341.53585	622395.418452	758743.536557	773165.36638	734254.615004	728906.346101	770377.38662	733537.70898	752655.718381	728571.714984	746692.710326	661933.116418	0.985897859798528	-0.02048990548	0.694557504799356	0.527777777777778	0.0461692128571694
Com_519_neg	(9Z,12E)-9,12-TETRADECADIEN-1-YL ACETATE	C16 H28 O2	252.20814	13.82	Full match	Invalid mass	No results	770039.03235	720117.102881	696207.377553	823605.122717	805272.722119	773963.522649	964983.519675	745086.244168	660744.214245	663297.456874	493911.759073	730405.595282	1.07767561871219	0.107922990985	0.356553449026417	0.722222222222222	0.264014634121773
Com_520_neg	Chloroacetic acid	C2 H3 Cl O2	93.98208	0.781	Full match	No results	No results	712726.074442	723671.879553	730699.767515	762845.092228	728704.597644	701877.471968	863660.047254	705891.444827	763364.253119	713118.052183	689659.759357	742010.530921	0.973830516260799	-0.0382573848243	0.520132700887266	0.555555555555556	0.0743761164112199
Com_523_neg	Penamecillin	C19 H22 N2 O6 S	406.11893	1.019	Full match	No results	No results	912398.990296	911288.572087	856701.731661	1015531.71559	929095.142674	878916.114333	859428.899442	862803.65521	861626.284251	889761.627425	857246.6398	823611.221787	1.0677961796509	0.0946362924663	0.0430941342016807	0.833333333333333	0.180419067990861
Com_529_neg	Isopropyl myristate	C17 H34 O2	270.25491	15.009	Full match	No results	No results	468189.895833	484395.411009	459166.429482	458156.078592	421520.297544	381354.932224	497980.370334	406587.32155	482388.536423	474661.563667	483512.293663	552105.983064	0.922528569058705	-0.116334505339	0.169859644758286	0.777777777777778	0.22490381054745
Com_530_neg	2-(Benzoylamino)benzoate	C14 H10 N O3	240.06622	14.447	Full match	Invalid mass	No results	102766.578307	75801.1121732	74057.5095826	95174.3941224	147358.693436	69489.3255299	122016.447548	101829.57129	80347.8908458	119408.424778	95583.0086099	95533.0530586	0.918546795907851	-0.122574872729	0.427754996036074	0.694444444444444	0.314421873270148
Com_536_neg	3-Monobromobisphenol A	C15 H15 Br O2	306.0242	1.097	Full match	No results	No results	431160.426391	449878.002142	406314.850973	524968.796039	408451.197647	518836.572522	535331.674916	610721.283437	569207.062853	502323.744908	451009.415114	500793.006415	0.864397609983713	-0.210233011664	0.0447374665823171	0.833333333333333	0.410646140128811
Com_537_neg	13(S)-HPODE	C18 H32 O4	312.22918	12.275	Full match	No results	No results	505889.443109	465799.222909	513844.401152	617179.608078	554786.53646	568731.707986	690918.149916	667867.887166	617094.359787	637207.089737	631866.117849	620606.164512	0.83460898615368	-0.260827640845	0.00444990541440681	0.972222222222222	0.515675988680349
Com_53_neg	3-Hydroxynorvaline	C5 H11 N O3	133.07377	1.098	Full match	Invalid mass	No results	23697424.6932	17350974.56	21714618.3698	23731020.5953	21361967.2272	21485974.5367	23017845.621	24086068.887	23058869.6082	25187305.0325	23357348.6825	21822102.2492	0.920389975717565	-0.119682824126	0.13035893153448	0.777777777777778	0.244440818156568
Com_541_neg	(.+/-.)-Tartaric acid	C4 H6 O6	150.01577	0.918	Full match	No results	No results	657958.90785	588303.283086	776513.351769	762508.918039	875410.41119	700475.341623	545443.34957	571832.067061	569311.865697	733980.190809	497414.414356	532676.29221	1.2638661920238	0.337843730665	0.0140276641578889	0.916666666666667	0.656337842136254
Com_542_neg	Kaempferol-3-O-rutinoside 山奈酚-3-O-芸香糖苷	C27 H30 O15	594.15761	9.626	Full match	Invalid mass	Full match	507172.349488	646718.285955	678427.060114	691817.682759	696147.69034	686684.002352	706574.560454	728034.70451	752670.251997	760281.802752	754345.624077	759614.294528	0.875702896458907	-0.191486611486	0.0387907460213413	1	0.388848787092309
Com_544_neg	13(S)-HpOTrE	C18 H30 O4	292.20296	12.636	No match	Invalid mass	No results	24950.2972711	24317.028261	26977.9380623	22791.1820766	24409.4681428	29545.8505901	49193.0301108	48439.8393898	52821.1873339	45691.2069667	43268.782683	46600.2473508	0.534909505229693	-0.902633254587	2.23101246041297e-07	1	1.75697376843644
Com_545_neg	L-glutamic acid dianion	C5 H7 N O4	145.03711	0.998	Not the top hit	No results	No results	533675.177946	499757.145438	599950.380109	620911.577192	507730.548593	501230.729589	539970.60355	526279.401136	565275.020677	511519.007501	486353.699012	439306.684796	1.06339846260136	0.0886822857717	0.281103069968931	0.611111111111111	0.172945158196346
Com_547_neg	Succinimide, N-ethyl-	C6 H9 N O2	127.06286	1.037	Full match	No results	No results	558434.187132	574229.874837	624728.293687	649162.600816	700080.564276	660711.74858	665635.257612	761971.011682	679140.515237	672303.948993	829925.021739	440862.789382	0.930246287054942	-0.104315367836	0.570544553601945	0.75	0.160797790377155
Com_549_neg	3-Hydroxydecanoic acid	C10 H20 O3	188.14078	10.805	Partial match	Full match	No results	463716.063727	474408.198879	448703.016409	491634.543339	464710.047771	487785.653088	797711.040002	793398.460939	889913.122128	792801.171791	713484.614912	738064.756659	0.599097134449421	-0.739138161944	1.56238789413622e-06	1	1.42956419595837
Com_552_neg	6-nitrobenzo(a)pyrene	C20 H11 N O2	297.07878	9.63	Full match	No results	No results	504639.686763	627029.708994	649688.984364	684303.862527	687406.95423	671840.175476	698904.495711	713087.526563	732001.95373	737298.802403	737833.424512	743805.778036	0.876683246278061	-0.189872417063	0.0346146569244776	1	0.384577854146618
Com_556_neg	casuarine	C8 H15 N O5	205.09445	1.091	Full match	No results	No results	509689.464675	469605.1893	475613.041612	712635.507789	468157.358989	563564.782202	189801.318863	544429.875351	564704.057778	513505.142512	496865.828221	555099.395511	1.11690373884171	0.159504851461	0.424545265471667	0.555555555555556	0.500240878795197
Com_557_neg	3-O-feruloyl-D-quinic acid	C17 H20 O9	368.11169	1.198	Full match	No results	No results	651654.011139	671261.384888	666893.714649	770207.64011	768638.53253	756726.492303	693160.93802	672439.465928	707271.336821	722322.55193	691833.641054	762612.310533	1.0084104840124	0.0120830224702	0.863282371209283	0.472222222222222	0.0412082090507391
Com_558_neg	N-(3-Carboxypropanoyl)-5-hydroxynorvaline	C9 H15 N O6	233.08912	1.042	Full match	No results	No results	341887.181265	283679.573792	230373.505062	497180.006236	220974.639219	177847.185875	274648.027317	156970.323912	229834.093992	237439.384248	241880.709809	700822.03817	0.951318011522799	-0.0720004015887	0.953853914758506	0.527777777777778	0.0427533894224183
Com_559_neg	2,3,4,5-Tetrahydroxypentanal	C5 H10 O5	150.05236	1.182	Full match	No results	No results	466590.832517	386074.109838	452017.994398	413966.658294	355477.918624	433571.253308	423212.992471	382084.928171	440477.000097	405044.806689	427239.909166	515459.084436	0.966909838222831	-0.0485467263985	0.580275238380817	0.527777777777778	0.0939742853523128
Com_562_neg	4-{[4-(2,4-Dimethyl-1,3-thiazol-5-yl)-2-pyrimidinyl]amino}phenol	C15 H14 N4 O S	298.08918	0.994	Full match	No results	No results	422780.868079	452875.381641	483304.7132	575562.553249	539082.682916	477984.760959	550394.627441	518433.463435	425558.183725	554544.419132	430048.451276	457855.762093	1.00502447478621	0.00723063495918	0.933943760465044	0.5	0.0230221212274202
Com_563_neg	N-tert-Butoxycarbonyl-DL-alanine	C8 H15 N O4	189.09962	1.16	Full match	No results	No results	539255.970001	645406.503886	578753.423029	612684.006678	491813.587671	517138.562722	480126.721633	608131.25496	501802.630571	577822.987155	506307.821397	575254.583777	1.04173205356087	0.0589842462255	0.501825939406895	0.666666666666667	0.113037142125198
Com_566_neg	3-Acetylpyridine	C7 H7 N O	121.05244	0.621	Full match	No results	No results	453050.250526	495285.875928	604428.853033	678007.101346	587942.172635	648768.998419	712952.981309	594846.630669	650893.415422	692283.77526	632499.9705	608848.790601	0.890851290593613	-0.166743471478	0.12332319524078	0.777777777777778	0.346181565358203
Com_568_neg	Alanine glutamate	C8 H14 N2 O5	218.08959	1.086	Full match	No results	No results	690832.009337	761798.268925	672912.168281	859220.613985	697190.730504	791624.426944	710760.024888	740731.585453	770523.762115	644911.689837	513022.802217	670042.382623	1.10458932881732	0.143510095045	0.177603914722191	0.722222222222222	0.29249561452488
Com_570_neg	Resorcinol	C6 H6 O2	110.03661	0.622	Not the top hit	Full match	No results	458645.72239	535121.540692	554248.161359	597225.24524	549859.628557	720673.851262	631955.723969	558115.079744	607520.875054	561590.163548	564054.473613	595812.140287	0.970652775032805	-0.04297279237	0.573481604720508	0.722222222222222	0.112779045103389
Com_576_neg	10,16-Dihydroxyhexadecanoic acid	C16 H32 O4	288.2292	11.691	Full match	No results	No results	593387.741357	602789.793317	638385.236971	713620.06918	685872.909141	613656.007692	686659.212591	687177.151499	670322.435055	650080.564415	626451.175438	657382.179125	0.967230121291873	-0.048068921473	0.330848753418566	0.694444444444444	0.0985322568338601
Com_581_neg	epicainide	C21 H26 N2 O2	338.19785	14.418	Full match	No results	No results	525505.798556	415931.990113	470919.208226	590708.457714	422741.692837	408930.718765	460125.683559	506145.070061	495430.797344	560053.960907	562183.046713	447310.898819	0.935171422229182	-0.0966972514573	0.341670478945479	0.666666666666667	0.204349984458278
Com_583_neg	Caprylic acid	C8 H16 O2	144.11472	10.527	Full match	Full match	No results	516841.799664	514786.821859	611369.351004	720920.285889	584986.615314	522193.563503	537578.387075	571944.415755	522199.183331	553165.961853	489313.911557	465009.4346	1.10572309792535	0.144990142113	0.166713645008569	0.666666666666667	0.267701430498241
Com_58_neg	D-(-)-Quinic acid	C7 H12 O6	192.06296	0.982	Full match	Full match	Full match	7523177.00856	8173528.70492	9286213.8862	10794418.1483	8277202.24977	8424753.07875	19879431.9319	20916250.6023	18669852.6057	15767630.3604	17514288.3285	17418116.3735	0.476367461994985	-1.06985322077	7.76939084792199e-07	1	2.08491465331795
Com_590_neg	16-Hydroxyhexadecanoic acid	C16 H32 O3	272.23419	12.922	Full match	Full match	No results	542175.787475	563468.883018	471987.344309	588412.795582	549395.788795	547275.752952	739781.987829	765220.026969	795084.389746	797171.337264	623417.929309	699374.032071	0.738162819702624	-0.437989022139	0.000128513083329299	1	0.846721148936572
Com_591_neg	1-(3,4-Dihydroxyphenyl)-6,7-dihydroxy-N,N'-bis[2-(4-hydroxyphenyl)ethyl]-2,3-naphthalenedicarboxamide	C34 H30 N2 O8	594.19961	1.088	Full match	No results	No results	782290.809417	557694.36515	439463.232278	660416.43701	704948.871282	624720.211061	490599.431599	388934.38387	535918.488609	616183.371276	451020.475972	588264.125414	1.22749325495341	0.295715096986	0.0944283239532479	0.805555555555556	0.566412004166897
Com_592_neg	3-Methoxytyrosylleucylphenylalanine	C25 H33 N3 O6	471.23541	7.445	Full match	No results	No results	526980.838106	546501.104754	583363.081671	619919.921782	520829.476094	745728.069983	580048.229285	267592.161496	579014.244968	522787.674729	525699.036787	561530.602037	1.16684401593147	0.222611714016	0.226096882703384	0.694444444444444	0.502412347924971
Com_593_neg	Sucrose octaacetate	C28 H38 O19	678.20001	5.578	Full match	Invalid mass	No results	500110.999679	581686.773197	556201.378138	627017.54747	629961.762753	619834.189741	487871.793094	736050.741308	624914.243826	588383.413944	605507.203242	346916.753997	1.0369267380438	0.0523139670589	0.617125124283759	0.555555555555556	0.168164977267583
Com_600_neg	N-(4-Benzoylphenyl)-3-chloro-1-benzothiophene-2-carboxamide	C22 H14 Cl N O2 S	391.04246	0.923	Full match	No results	No results	532139.754074	510183.822881	510148.931676	396003.250885	694652.962569	442060.667756	711282.246369	731154.956405	494630.024974	626498.064886	610007.834646	745520.10908	0.787220207270823	-0.345160840985	0.0356035684221449	0.833333333333333	0.688629708642144
Com_601_neg	6-(alpha-D-glucosaminyl)-1D-myo-inositol	C12 H23 N O10	341.13125	1.055	Full match	No results	No results	447570.887786	596821.540831	508424.705128	392216.867759	580446.261577	485513.704801	507956.419896	544259.026306	514029.058509	573691.926803	545934.701573	382000.312226	0.981460280052512	-0.0269982122502	0.818147168931705	0.527777777777778	0.0589242637459844
Com_602_neg	Paramethadione	C7 H11 N O3	157.0735	1.112	Full match	No results	No results	206519.590821	247115.080124	189361.039938	256080.910389	205433.420666	213604.277804	224662.634035	195818.107853	216695.567774	216144.076448	266041.478695	165999.91218	1.02548118618699	0.0363010239058	0.719694666665072	0.527777777777778	0.0846794843589919
Com_603_neg	aureothricin	C9 H10 N2 O2 S2	242.01826	0.941	Full match	No results	No results	610384.979415	601295.960322	600037.579844	678822.564846	601057.16715	566617.28287	603208.37958	620350.356721	583849.655426	654289.0188	588572.054871	602003.802782	1.00162700483525	0.00234536436469	0.977239847953552	0.555555555555556	0.00683461603938694
Com_605_neg	(1S,2S,5R,6S,7S,8R,9R,12R)-8,12-Diacetoxy-6-(acetoxymethyl)-5-(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0~1,6~]dodecane-4,7-diyl dinicotinate	C40 H42 N2 O14	774.26439	1.103	Full match	No results	No results	630624.822739	673323.416668	712762.60086	664256.461527	645680.094545	659039.425005	633781.744498	615248.329291	639238.765572	595479.172696	714699.692316	687555.484261	1.02565196884078	0.0365412689505	0.440684394624062	0.638888888888889	0.0744589552070702
Com_618_neg	N(3)-(4-Methoxyfumaroyl)-2,3-diaminopropionic acid	C8 H12 N2 O5	216.0737	1.014	Full match	Invalid mass	No results	319400.91402	332980.06548	501156.597838	419445.662928	311492.436012	289853.632044	411056.667354	187127.106299	286837.582394	328720.364291	339987.124292	419346.406892	1.10200019317294	0.140124476803	0.47146990163739	0.416666666666667	0.320318944587937
Com_620_neg	Malonic acid	C3 H4 O4	104.01074	0.978	Full match	No results	No results	639494.0682	599744.645282	430973.454001	484274.934357	76297.9830565	444067.666956	700119.912526	440129.177038	437601.095118	454761.37481	399738.69666	353916.624289	0.960013116700843	-0.058873977314	0.587493066139981	0.583333333333333	0.580449693961887
Com_623_neg	4-(2-Amino-2-carboxyethoxy)-4-oxobutanoic acid	C7 H11 N O6	205.05792	0.973	Full match	No results	No results	460846.52531	508260.158052	476158.358058	528664.927708	488605.27401	429732.330738	467174.303779	438205.368774	476392.204054	477096.671526	417591.384812	457964.305253	1.05772452331026	0.0809639369005	0.169125603013712	0.722222222222222	0.154222475651198
Com_625_neg	all-trans-heptaprenyl diphosphate	C35 H60 O7 P2	654.38259	14.245	Full match	Invalid mass	No results	473351.219864	582318.31681	484070.126544	553501.251195	623120.107996	568056.881474	596624.781762	610157.61654	606873.245068	604608.926837	551931.022613	597793.369329	0.920523560674021	-0.119473447258	0.109618403070662	0.75	0.245725043378644
Com_626_neg	Valienamine	C7 H13 N O4	175.08399	1.079	Full match	No results	No results	538366.938642	472523.341368	340592.078955	394091.442996	623947.926641	507597.776026	532497.508173	528079.024849	574237.698213	520610.391854	513644.560849	593130.980893	0.881956765144438	-0.181220160466	0.173611815275294	0.722222222222222	0.405011099692317
Com_62_neg	Stearic acid	C18 H36 O2	284.27074	15.357	Partial match	Full match	No results	18154384.4892	15548389.754	17042653.5412	15988182.4548	14484394.4808	14331241.5684	16229505.1906	14616651.0553	17316276.6618	16779894.0107	13278262.2892	16328040.9974	1.01058308387155	0.0151879360294	0.846471309445208	0.527777777777778	0.0360268323385738
Com_633_neg	(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	324.10469	1.087	Full match	No results	No results	550881.335512	404182.516069	471610.772049	486239.231824	521670.19189	386818.216322	398689.134008	400736.977256	515886.601272	448296.523748	475852.253306	479710.013078	1.03759629022947	0.0532452265709	0.649791820975175	0.611111111111111	0.0939468724957536
Com_635_neg	DL-Phenylalanine	C9 H11 N O2	165.07871	4.691	Full match	No results	No results	469572.9531	563438.943553	711292.70178	581591.704545	612650.044762	626529.805527	541552.450437	685747.197345	603138.40143	584263.968018	549555.057836	564427.472888	1.01031307979459	0.0148024302799	0.933159097170855	0.583333333333333	0.0299707120069587
Com_636_neg	1-linoleoyl-sn-glycero-3-phosphoethanolamine	C23 H44 N O7 P	477.28439	13.877	Full match	Invalid mass	No results	561209.51795	535859.203164	536338.232269	578431.245153	618582.166736	590042.63345	492654.977245	508394.251683	534005.458643	535566.848964	448935.471483	497334.303908	1.13377070801346	0.181128901427	0.00509418159077551	1	0.354363438824043
Com_637_neg	Salicylic acid	C7 H6 O3	138.03136	1.208	Full match	No results	No results	582880.224116	515354.359965	529993.06931	655112.288186	519048.58135	569426.974574	471910.012786	406399.716079	519801.788591	534842.598971	295215.056512	637197.45387	1.17674836649298	0.234805850347	0.154090791502557	0.722222222222222	0.527561961695158
Com_639_neg	Vanillin	C8 H8 O3	152.04701	7.826	Full match	Full match	No results	512962.305274	542875.474239	552993.897026	581603.03057	500637.251219	508814.588289	486311.596215	467749.641122	572771.724573	550766.809964	533433.365384	504423.02799	1.02710048766238	0.0385773364372	0.498142260257389	0.638888888888889	0.0797626343487798
Com_63_neg	Isostearic acid	C18 H36 O2	284.27073	15.545	Full match	No results	No results	17555085.3137	15537882.081	17031502.0741	1279020.94826	14473629.8633	14318263.9478	922794.254934	14605793.401	17302856.1091	1906000.94961	13265228.4771	1800309.63906	1.61025263287158	0.687287050823	0.270076430912858	0.694444444444445	2.23272266682378
Com_640_neg	[(1R,5S)-6,6-Dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl (5xi)-6-O-alpha-L-arabinopyranosyl-beta-D-ribo-hexopyranoside	C21 H34 O10	446.21415	8.064	Full match	Invalid mass	No results	536901.394824	546264.35844	565646.427558	600802.706715	565146.548688	651311.830787	520438.393988	551300.078137	595419.566076	600609.490924	633424.049159	501456.892468	1.01863983212053	0.0266440375054	0.684354280893761	0.416666666666667	0.0671348253224041
Com_641_neg	9-Hydroxy-4-methoxy-7H-furo[3,2-g]chromen-7-one	C12 H8 O5	232.03825	0.972	Full match	No results	No results	23256.1962766	23528.6713019	21312.9825413	27019.1861055	23732.3219981	23645.2048664	24274.6091513	22229.3857194	24656.5658303	23816.2348131	25363.9848832	22649.2631784	0.996534860235652	-0.00500782137402	0.899555029625944	0.611111111111111	0.0146771712965221
Com_645_neg	4-Oxocyclohexanecarboxylic acid	C7 H10 O3	142.06279	0.621	Full match	Invalid mass	No results	347628.145167	376948.273418	399849.537562	208105.182483	225410.948197	579707.921912	265242.377908	392767.122844	440181.707033	368806.412277	229216.956227	225020.150735	1.11264385276349	0.153991872935	0.686651614801229	0.527777777777778	0.246115003505315
Com_64_neg	Sulfuric acid	H2 O4 S	97.96724	0.925	Full match	No results	No results	19411998.7426	18765446.8082	18571107.2427	20082467.2156	20321721.5288	18583534.7059	19645515.8015	19209426.9819	18649013.7897	19314085.6133	17441502.392	18503168.6355	1.02637009118661	0.0375510354726	0.298957279799158	0.666666666666667	0.0734734795145969
Com_650_neg	Allyl 1-acetyl-3-methyl-2-oxo-3-piperidinecarboxylate	C12 H17 N O4	239.11505	8.722	Full match	Invalid mass	No results	501025.509771	500212.531715	509805.108773	561776.878645	548258.762392	573412.851201	585127.773022	626227.479677	594327.282675	643017.656327	593047.329359	612124.562676	0.874275718823388	-0.19383976316	0.00154787878732089	1	0.379982049364334
Com_654_neg	(+/-)12(13)-DiHOME	C18 H34 O4	314.24483	12.434	Partial match	Full match	No results	552326.176971	554070.451319	524049.34078	636924.093114	613855.905539	587236.242863	551965.741382	550423.223828	568236.295931	613080.174947	474831.84204	531724.715398	1.05415988678428	0.0760937003498	0.268084722081247	0.722222222222222	0.152182771480655
Com_658_neg	2,3-dihydroxy-2,3-dihydrobenzoic acid	C7 H8 O4	156.0418	1.196	Full match	No results	No results	310640.69308	325325.699267	272543.339438	364940.75401	318157.780749	349575.925194	318027.257332	374111.690829	221874.835399	337504.715338	338476.287379	317063.895037	1.01789431586892	0.0255877795995	0.765782453976319	0.5	0.0730980885147474
Com_65_neg	Hexose	C6 H12 O6	180.06297	1.172	Full match	No results	No results	10136066.0841	13322399.745	17522545.3311	17075514.0709	14784567.5182	10381775.2202	11408253.1789	13770794.5745	17011555.6857	10700602.6206	14997473.3936	10489589.1186	1.06181049270253	0.0865263032093	0.681254078054276	0.527777777777778	0.150427545442454
Com_668_neg	(3aR,3bR,9aR,10aR)-6,8-Dihydroxy-10a-methyl-3a,9,9a,10a-tetrahydro-3bH-furo[3',2':4,5]furo[3,2-b]chromen-2(3H)-one	C14 H14 O6	278.07998	1.2	Full match	No results	No results	623912.294547	631436.533974	646902.938019	603375.1851	290275.321569	619869.042852	627567.599705	442411.678203	568748.275748	560896.817725	442307.71128	526846.489404	1.07794572526254	0.108284539996	0.738689899384369	0.75	0.144679787162781
Com_669_neg	Pyrophosphoric Acid	H4 O7 P2	177.94283	0.973	Full match	No results	No results	275240.322489	233885.281008	214081.69017	344142.979956	217338.707196	219798.005706	237570.316104	207125.219057	216561.23147	251347.558721	219372.898001	258282.132675	1.08216282091663	0.113917581657	0.454825503268184	0.416666666666667	0.187219965430784
Com_670_neg	Decanoic acid	C10 H20 O2	172.14599	12.161	Partial match	Full match	No results	503867.78965	554890.667958	554896.03543	600446.583816	526496.543149	534296.657792	474603.357286	451201.469226	502953.952866	464050.779552	473324.378711	484177.483547	1.1489601639494	0.200328778603	0.00117796711396058	1	0.386531859743598
Com_674_neg	Flucloronide	C24 H29 Cl2 F O5	486.13588	7.076	Full match	Invalid mass	No results	392185.18865	399432.530537	423020.178331	490049.342119	466527.965087	509396.997519	532077.086557	538271.337593	544100.747496	562378.793909	528202.020902	554803.739541	0.822315623298341	-0.282235855762	0.00578347740916311	1	0.562505863733335
Com_675_neg	(1S,4S,5R,8S,9S,10S,13S,14S)-8-(beta-L-glycero-Hexopyranosyloxy)-14-(hydroxymethyl)-5-methyltetracyclo[11.2.1.0~1,10~.0~4,9~]hexadecane-5-carboxylic acid	C25 H40 O9	484.26939	14.203	Full match	No results	No results	568776.515782	616694.949707	553449.674553	659497.87328	552231.606589	510441.545506	529773.167802	577330.215544	576658.565139	523448.192719	503819.689038	549767.360106	1.06142515568336	0.0860026460136	0.220198225352705	0.694444444444444	0.160867842791292
Com_677_neg	risarestat	C16 H21 N O4 S	323.12069	1.102	Full match	No results	No results	437740.604754	340841.77905	486500.241071	479402.879794	421215.814769	453983.113677	441184.827302	426981.698586	376991.815871	452489.718839	395758.919725	396786.684151	1.05200028033496	0.0731350890768	0.468531738568731	0.694444444444444	0.130372285446761
Com_681_neg	Myristoleic acid	C14 H26 O2	226.19267	13.542	Full match	No results	No results	404492.930367	375151.807947	361275.445194	309766.487567	323446.644269	305411.819395	578202.555041	584431.064385	633080.262795	598160.139015	495130.310372	546877.235595	0.605243543487986	-0.724412310713	9.57105593407411e-06	1	1.41426928528336
Com_682_neg	trehalose 6-phosphate	C12 H23 O14 P	422.08146	0.964	Full match	No results	No results	466426.160758	423091.425915	410104.423979	554025.32473	297976.297669	457897.468725	422723.201285	406361.001531	466928.064812	424725.660574	426071.722808	413639.040854	1.01916555097079	0.0273884186924	0.972309882313912	0.555555555555556	0.00880129754769315
Com_687_neg	4-O-(beta-L-Araf)-cis-L-Hyp	C10 H17 N O7	263.09957	1.09	Full match	No results	No results	406992.041937	283605.252867	440955.700398	520052.75637	258749.024807	341721.005587	379954.069117	477505.602528	517485.589139	415827.778988	187557.44185	449014.825184	0.927793740615081	-0.108123981847	0.767748507957235	0.611111111111111	0.158937712330132
Com_68_neg	L-Proline	C5 H9 N O2	115.0631	1.339	Full match	No results	No results	5748202.77313	5576188.58695	3058504.50751	3378668.17321	5801471.87422	5755021.27203	6086681.33625	6021380.64141	6286679.24092	6439399.95432	2863042.55887	6047469.76264	0.868820810144241	-0.202869435654	0.446859631408013	0.833333333333333	0.398894751890219
Com_690_neg	Clotiapine	C18 H18 Cl N3 S	343.09157	6.278	Full match	Invalid mass	No results	223719.04874	274991.898065	244227.06893	264388.298736	321409.264022	304420.822132	382365.31671	373109.331941	430628.032362	360339.210224	302146.152762	582100.471333	0.671890450102338	-0.573702070184	0.00616447548556923	0.944444444444444	1.07835860485414
Com_692_neg	Sulfaphenazole	C15 H14 N4 O2 S	314.08487	12.897	Full match	Invalid mass	No results	90079.9137864	75320.1858085	85084.0230817	66316.395189	73656.6045029	71882.7312024	63303.6873814	85548.4926976	84133.6633184	155697.621353	73509.8553676	59041.8663126	0.887008140676356	-0.172980749708	0.656016250444442	0.472222222222222	0.199007883734831
Com_694_neg	ACETYLSULFAPHENAZOLE	C17 H16 N4 O3 S	356.0945	0.969	Full match	No results	No results	426278.083272	502097.363464	546576.279558	525046.983537	511533.607491	513334.784883	467969.916315	538101.612978	421662.024931	475398.819114	454914.660392	469142.981514	1.06991998623904	0.0975029089886	0.1886834340345	0.75	0.188404341789152
Com_698_neg	2-methylcitric acid	C7 H10 O7	206.04193	0.994	Full match	No results	No results	458679.84058	433914.194129	494609.533932	651972.314196	423546.117998	447194.619729	531649.37338	435217.302725	480009.451958	405802.19105	416870.082192	463126.935159	1.06485998601259	0.090663748982	0.488664004461613	0.583333333333333	0.160975332921334
Com_704_neg	N-(1-Carboxy-2-cyanoethyl)glutamine	C9 H13 N3 O5	243.08642	1.02	Full match	No results	No results	357898.67199	293313.636726	261233.607208	321045.613443	282390.293033	256974.317636	315651.849775	284196.027298	391170.99334	269770.774191	272223.997053	292944.096302	0.970918495637059	-0.0425779021013	0.724989890382175	0.555555555555556	0.0803062934487964
Com_707_neg	8-Iso-15-keto-prostaglandin-F2β	C20 H32 O5	352.22164	10.827	No match	Invalid mass	No results	405723.630109	413344.843862	447706.617685	491804.768216	494616.718363	445578.852301	411987.476785	503458.173306	517957.064052	485927.472155	444730.483838	485537.755604	0.947072193105654	-0.0784536917219	0.291190388663616	0.638888888888889	0.159584107099806
Com_70_neg	(2S,3S)-2,3-dihydro-3-hydroxyanthranilic acid zwitterion	C7 H9 N O3	155.05776	1.067	Full match	Invalid mass	No results	14299815.1554	11241686.7328	14202830.3216	15538870.3752	13983981.7455	14427192.7995	14825025.2486	14137687.7137	14921644.9134	14622218.7692	14043827.2266	3212084.85708	1.1046941373565	0.143646978122	0.451730768645321	0.527777777777778	0.590434728208878
Com_711_neg	4-quinolone	C9 H7 N O	145.05247	8.916	Full match	No results	No results	237489.320554	354357.81262	317348.623821	367954.711524	347174.635188	372594.712963	373646.553031	393204.083731	420882.657086	607450.986408	416218.41383	416936.26028	0.759764950921899	-0.396374935	0.0203029806688478	1	0.76798878236733
Com_712_neg	2-Deoxypentose	C5 H10 O4	134.05752	1.084	Full match	No results	No results	516081.058826	456053.914414	508853.113197	432479.519638	495499.006851	398792.685355	371511.666294	447237.94447	504419.697925	491346.847809	406114.942517	456105.77749	1.04894856230586	0.0689439336581	0.455358631322107	0.638888888888889	0.139414890173016
Com_71_neg	2-Acetamido-2-deoxy-D-glucono-1,5-lactone	C8 H13 N O6	219.07372	1.001	Full match	Invalid mass	No results	14453568.788	14261900.6211	14263794.463	15698725.0003	14129143.7774	14540689.6526	15038657.3955	14701202.0953	14995374.9957	14768826.8156	14169578.9903	3538951.6323	1.13126395740716	0.177935592114	0.38778723688882	0.583333333333333	0.639276984576215
Com_727_neg	2-[3-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-4-oxo-5-oxabicyclo[8.3.1]tetradeca-1(14),10,12-trien-9-yl]-N-(8-quinolinyl)acetamide	C32 H27 N3 O5	533.19372	1.102	Full match	No results	No results	516640.763881	393077.762295	524206.135804	610354.518773	555084.13139	499925.992014	428284.475128	485205.002127	347959.187962	385093.660974	426314.433038	399001.371989	1.25382976677138	0.326341485854	0.0157338482001246	0.888888888888889	0.624567576536712
Com_72_neg	4-Chloro-7-methoxyquinoline	C10 H8 Cl N O	193.02994	0.934	Full match	No results	No results	16177233.0588	15193310.8085	16047107.9339	18126573.2695	17940582.6571	14782647.9828	15341926.4041	16745828.1128	14736819.6437	15782676.5745	14813513.3639	15708079.191	1.05517745350491	0.0774856432577	0.225810617044417	0.694444444444444	0.144920084614991
Com_733_neg	tert-Butyl (2-oxooxetan-3-yl)carbamate	C8 H13 N O4	187.08383	1.063	Full match	No results	No results	223066.891585	313214.441131	255692.543459	359789.771607	227964.489458	316035.119333	58378.1757152	194546.380217	304984.030567	373569.52465	171149.405031	352315.317727	1.16551882112034	0.220972301693	0.35497613750652	0.611111111111111	0.926673398783924
Com_736_neg	Lactobionic acid	C12 H22 O12	358.11008	0.995	Full match	No results	No results	226963.629717	244015.167721	289535.972551	294454.385255	235781.294025	206671.656148	367861.545034	256108.124613	223504.264552	236853.948611	255468.441843	228168.605747	0.955009947215462	-0.0664123348032	0.688403449040441	0.555555555555556	0.169338905117575
Com_737_neg	Vanillyl mandelic acid	C9 H10 O5	198.05236	1.169	Full match	No results	No results	243322.362328	262335.958603	344463.097081	350025.559744	322752.809678	332951.076682	214141.695411	264257.074062	277892.062963	251979.749163	205932.459538	245995.663956	1.27095775228605	0.345916074733	0.0147685035096535	0.833333333333333	0.664930820676628
Com_73_neg	THREONIC ACID, L-	C4 H8 O5	136.03679	0.985	Full match	No results	No results	6732810.88099	6440483.64093	16321075.7379	20768176.4484	14327624.9214	18454959.7503	12621742.1115	16631231.4236	10072979.1547	11739418.2179	16129872.0838	12539509.5804	1.04151738986128	0.0586869277676	0.854877311599419	0.583333333333333	0.131949601963933
Com_740_neg	1-(2,2'-Bipyridin-5-ylmethyl)-3-cyclohexylurea	C18 H22 N4 O	310.18047	13.482	Full match	No results	No results	258422.677791	243926.030932	274448.752577	248565.235378	241783.880794	243152.5997	282265.395188	244681.737219	302636.120643	253466.492102	229916.856662	269782.466398	0.95422528277218	-0.0675981829868	0.367571721708323	0.666666666666667	0.123293540102421
Com_741_neg	Glu-Glu	C10 H16 N2 O7	276.09468	1.01	Full match	No results	No results	185618.946856	225627.043235	349066.019552	308362.229427	206512.262911	230717.864683	248385.50541	131689.102719	185716.11966	197644.671573	227923.159976	254222.95604	1.20899704119886	0.273810713857	0.211927730744333	0.638888888888889	0.527611440343772
Com_743_neg	myrothenone B	C7 H9 N O2	139.06309	0.624	Full match	Invalid mass	No results	291231.949755	317919.022388	345545.43688	425854.184598	328808.603661	387046.049036	368203.444523	339116.856413	421767.911592	430646.348767	221232.662902	401619.644865	0.960514001084851	-0.0581214511699	0.834726446805436	0.638888888888889	0.0967364809454197
Com_744_neg	(+)-cucurbic acid	C12 H20 O3	212.14061	10.828	Full match	No results	No results	383185.256722	92488.4087922	408758.833155	390113.341613	411902.245785	404338.746903	377460.347144	404395.270609	387583.242072	405694.171631	399139.888584	298505.687882	0.919925427704463	-0.120411178763	0.487780290696605	0.583333333333333	0.518794489597907
Com_745_neg	(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	492.29245	10.794	Full match	No results	No results	464594.422865	482996.67558	487751.955408	528545.399718	510485.123175	496323.907648	476892.997359	462919.033637	425681.982192	463286.279945	493611.275514	480260.905117	1.05995927508069	0.0840088357622	0.0618475738105208	0.861111111111111	0.163742795245514
Com_746_neg	(2E)-1-[(2S)-2-{3-[(2S)-1-Methyl-2-pyrrolidinyl]-2-oxopropyl}-1-pyrrolidinyl]-3-phenyl-2-propen-1-one	C21 H28 N2 O2	340.21348	14.822	Full match	No results	No results	188573.268962	190198.784247	131484.242544	247724.764729	183336.982096	198893.670642	225358.121563	229097.299851	296506.530137	194491.342094	212070.887521	245834.577696	0.81248768785582	-0.299582143771	0.0635388249238294	0.833333333333333	0.605592971315941
Com_748_neg	Hymexazol O-glucoside	C10 H15 N O7	261.0839	1.053	Full match	No results	No results	371462.188541	225758.248228	283872.893043	468943.119628	219775.792481	351468.717489	327061.432484	249159.551972	422406.678822	228028.715774	202847.228257	332883.762303	1.09015815282027	0.124537446689	0.635856399594282	0.583333333333333	0.227816451212894
Com_751_neg	flurofamide	C7 H9 F N3 O2 P	217.04271	0.261	Full match	No results	No results	466974.106111	474531.890539	486634.441197	542773.189777	509579.884356	496109.519933	501946.285978	425696.480761	496573.206417	456286.401815	403615.500709	413011.156945	1.10361906898314	0.142242289758	0.0517576164905376	0.777777777777778	0.283017304688158
Com_757_neg	2-Hydroxy-2-({[(1beta,11beta,12alpha,15beta)-1,11,12-trihydroxy-2,16-dioxo-11,20-epoxypicrasa-3,13(21)-dien-15-yl]oxy}carbonyl)butyl (2Z)-2-methyl-2-butenoate	C30 H38 O12	590.23353	9.304	Full match	No results	No results	373462.422593	337590.82629	347417.919221	331127.015631	272622.180906	265122.318927	214925.158239	214849.218438	186601.69325	179271.935462	166386.810259	148530.425034	1.73546101837693	0.795318959966	5.08345170194045e-05	1	1.54860860768461
Com_758_neg	Ricinoleic Acid	C18 H34 O3	298.25012	14.091	Full match	No results	No results	355446.007228	387834.957843	372972.898329	373392.67802	346594.874817	360214.046902	506401.930043	456861.560003	477049.148875	489326.506159	476155.356129	431592.776984	0.774111972665861	-0.369385832489	7.15051687423438e-06	1	0.716102593806612
Com_764_neg	Codeine-6-glucuronide	C24 H29 N O9	475.18309	8.902	Full match	Invalid mass	No results	360070.086262	388977.250511	368718.636359	397727.697901	393382.306964	449575.847126	440148.929064	420196.901108	378641.13472	495006.163327	428512.037487	466647.689412	0.897038687017362	-0.156757888601	0.0538776644740254	0.805555555555556	0.302911652538671
Com_767_neg	Ethyl 3-(2-ethoxy-2-oxoethyl)-8,9-dihydroxy-2,6-dioxo-2,6-dihydro-4H-pyrano[3,4,5-de]chromene-4-carboxylate	C18 H16 O10	392.07536	0.961	Full match	No results	No results	246018.392235	203137.365513	171484.72253	241488.409047	204154.427389	171281.811809	433915.631905	405704.882118	451437.146416	416404.412779	424432.610539	436083.7921	0.481921924252108	-1.05312865926	5.04370618490808e-05	1	2.07250649751825
Com_76_neg	D-α-Hydroxyglutaric acid	C5 H8 O5	148.0369	0.939	Full match	Full match	No results	19791457.4334	18504532.8849	20497505.4482	21702800.2186	16793998.0743	20135279.7192	17622688.1476	19106572.9919	19133921.3236	19294133.4647	17207886.0848	18878476.4064	1.05557075644619	0.0780232878776	0.250911595182625	0.722222222222222	0.145635604614054
Com_770_neg	Proximadiol	C15 H28 O2	240.20824	14.031	Full match	Invalid mass	No results	352359.595715	352050.340535	319582.243762	367908.531474	383764.680812	388192.449114	330385.608062	381915.452943	365569.105581	312203.152085	325822.450503	359084.905588	1.0428327683872	0.0605078217481	0.349029637021195	0.666666666666667	0.12345813274553
Com_776_neg	(R)-3-Hydroxy myristic acid	C14 H28 O3	244.20302	13.178	Partial match	Full match	No results	396322.019871	419963.749433	410669.671983	461236.101091	366282.427249	372561.717047	390235.168352	406797.387777	434877.032316	395412.586862	380870.953024	449944.885806	0.987347200489099	-0.0183705974985	0.756166253170472	0.472222222222222	0.039509579097486
Com_783_neg	3,14-Dihydroxycard-20(22)-enolide	C23 H34 O4	374.24677	10.823	Full match	No results	No results	268157.331021	269947.289599	295561.57034	340352.139859	283669.497027	368530.766862	356833.482168	407897.253067	347963.191109	404127.274795	404009.827907	347503.390405	0.80509230872139	-0.312773888431	0.00713272322061939	0.916666666666667	0.620768264193432
Com_785_neg	Methyl (9E)-9-octadecenoate	C19 H36 O2	296.27064	15.23	Full match	No results	No results	375429.567581	435979.421809	371885.036356	440458.364334	341840.86903	274625.807914	403743.604676	374168.388388	479622.085124	394953.03804	432154.080977	463030.892356	0.879320017753942	-0.185539782757	0.13207642464265	0.75	0.384645265818776
Com_786_neg	methyl farnesoate	C16 H26 O2	250.19246	13.444	Full match	No results	No results	443933.423859	440482.638249	396165.786142	450934.96404	450900.549901	452455.329437	431627.185368	462299.294031	455364.547413	440452.556469	355317.977472	433471.623151	1.0218494406338	0.0311826451482	0.599479957083847	0.583333333333333	0.0710330984886403
Com_789_neg	2-[(beta-D-Mannopyranosyloxy)methyl]acrylonitrile	C10 H15 N O6	245.08891	1.103	Full match	No results	No results	305835.519609	318278.866871	385390.529768	306585.013417	332599.766996	310108.561471	326994.246165	344338.216641	313957.33538	342941.298055	349059.531307	272165.377312	1.00479223601287	0.00689722174166	0.927357364970363	0.611111111111111	0.0336812169004225
Com_78_neg	Scopoletin 东莨菪内酯	C10 H8 O4	192.04182	8.431	Full match	Invalid mass	Full match	18232529.0049	18313073.5679	18307805.5554	20089123.04	19337250.0855	19555501.9339	19274497.7992	18870302.0401	18172259.2299	19513715.5503	17415390.1271	18541473.0162	1.01831727967224	0.0261871355718	0.467381498594886	0.638888888888889	0.0512673315945444
Com_791_neg	10-Undecenoic acid	C11 H20 O2	184.14555	10.823	Full match	No results	No results	342828.754654	335970.475577	359744.323341	397993.776774	337798.28058	337954.783363	407286.267718	341943.041934	376245.669447	334771.147882	360926.617716	343798.864126	0.975666556402261	-0.0355399180198	0.562932238124258	0.638888888888889	0.0760654645861584
Com_792_neg	Methyl anthranilate	C8 H9 N O2	151.06301	0.618	Full match	No results	No results	242813.683105	239593.200474	270341.491117	318919.23807	276117.561081	309947.277202	300491.976556	291262.621508	314033.633004	328036.445672	188463.974886	305234.723011	0.959600590873241	-0.0594940489175	0.752090027739621	0.638888888888889	0.100284497007178
Com_805_neg	32 861 RP	C10 H10 N2 O4	222.06352	5.244	Full match	Invalid mass	No results	287183.170118	306753.6842	286053.585303	339106.348146	340114.809572	329896.143357	371392.125055	400478.614198	379028.409608	434195.541065	342984.930662	373715.046854	0.82071079901987	-0.285054158295	0.00157517500678961	1	0.554256965162324
Com_808_neg	P-DMEA	C4 H12 N O4 P	169.04987	1.011	Full match	No results	No results	308671.951272	315687.753988	292761.47094	316915.981474	288471.571819	284455.527523	384821.875901	334738.481456	296060.038556	406574.664251	258592.466158	315675.436505	0.905082784234239	-0.14387833922	0.258836280896785	0.694444444444444	0.252131880681529
Com_80_neg	(2S,4S,6S,8S,10Z,12R,14R,16E,18S,19S)-8-Ethyl-11,19-dihydroxy-20-{5'-[(1R)-1-hydroxyethyl]-2,5'-dimethyloctahydro-2,2'-bifuran-5-yl}-2,4,6,12,14,18-hexamethyl-9-oxo-10,16-icosadienoic acid	C40 H70 O8	678.50519	10.301	Full match	No results	No results	12005816.9895	13099226.6187	13490083.1575	14460557.6183	13549692.4481	15433888.3324	16370112.0541	18157573.8177	17695145.7677	18597307.2515	15243938.8887	17749056.4366	0.790259014755946	-0.339602507346	0.000498356895979391	0.972222222222222	0.662785391204304
Com_81_neg	Corchorifatty acid F	C18 H32 O5	328.22422	10.421	Partial match	Full match	No results	16688675.1121	17788029.2313	17909494.7607	18892259.4726	17691273.6537	17752262.0333	18968207.0098	17154405.2666	17310110.7133	17878801.9261	16429837.462	17094684.0025	1.0179894983502	0.0257226785489	0.495104810552682	0.638888888888889	0.0520923204017754
Com_825_neg	hydroprene	C17 H30 O2	266.22359	14.126	Full match	No results	No results	339570.775346	312434.963839	310512.764393	350720.986166	332449.033963	351618.25475	345112.852487	313711.719843	346796.078992	347204.64208	318154.572089	322381.382645	1.00197933531852	0.00285275489947	0.955960337269767	0.5	0.0121131324697649
Com_828_neg	1-Caffeoyl-beta-D-glucose	C15 H18 O9	342.09448	1.451	Full match	Invalid mass	No results	205137.967737	217077.83035	205148.837492	280008.997665	269792.561667	297124.791256	268366.511766	177196.826765	264111.129776	339126.668687	277671.390807	288968.5732	0.912624412770892	-0.131906848388	0.464500986820257	0.583333333333333	0.253204950304002
Com_829_neg	4-(Trifluoromethoxy)aniline	C7 H6 F3 N O	177.03946	1.053	Full match	No results	No results	270420.771289	257703.105475	265091.362008	325256.850816	220132.461314	352337.298998	264373.87985	281363.314415	296451.762666	315888.163047	220734.426201	231714.086935	1.04993165903886	0.0702954246776	0.629643283906556	0.444444444444444	0.133253793494498
Com_82_neg	.beta.-Alanine	C3 H7 N O2	89.04754	1.033	Full match	No results	No results	6958736.15697	7089590.86709	7701502.00218	7515315.62315	7771161.54706	7429031.4763	7724301.91151	8367810.03929	8287453.35979	8549027.29361	8339171.72795	7752171.04113	0.907086827719226	-0.140687440579	0.00308542066531246	0.944444444444444	0.273554469023894
Com_830_neg	D-Xylonic acid	C5 H10 O6	166.04773	9.586	Full match	No results	No results	227478.137854	231460.75381	158343.8058	174653.532515	150402.029837	132467.137079	149001.640311	160118.027525	135487.834453	253431.359143	153064.593947	142413.891604	1.08181845053722	0.113458408143	0.55145583462509	0.611111111111111	0.22891079295074
Com_836_neg	D-Xylulosonic acid	C5 H8 O6	164.03154	1.145	Full match	No results	No results	211981.420746	371586.377123	218159.400375	224442.842578	149932.97111	243451.660505	186199.788122	194823.416424	198902.556538	214497.118783	204610.167412	220814.868886	1.16371447098081	0.218737121965	0.379098106905115	0.75	0.327759133325938
Com_841_neg	Oosporein	C14 H10 O8	306.03868	0.96	Full match	No results	No results	309837.178727	339058.630266	296285.932462	319778.967355	316498.787387	252955.943066	293100.617808	310437.430647	297250.770695	296622.88062	390651.361793	332744.322634	0.955023108696494	-0.0663924524212	0.479854402385266	0.472222222222222	0.127086243354604
Com_846_neg	10-HDA	C10 H18 O3	186.1251	13.249	Full match	Full match	No results	341729.972327	314696.979311	322722.801488	392930.625689	373567.081579	393940.246224	234602.997023	234897.15943	240882.657696	237459.738124	215588.203083	237310.049674	1.52746867866977	0.611142797333	3.96607688886734e-05	1	1.1779887487951
Com_849_neg	Ethyl 1-(4-ethoxyphenyl)-4-hydroxy-1H-pyrazole-3-carboxylate	C14 H16 N2 O4	276.11009	5.875	Full match	Invalid mass	No results	224734.685303	275826.525393	192092.891254	270807.110358	314014.400982	331214.60555	263318.053445	294012.659194	264296.279476	272159.126755	297557.633329	280803.405527	0.962050625393343	-0.0558152808482	0.553163465199977	0.527777777777778	0.170541447728651
Com_850_neg	noradrenaline	C8 H11 N O3	169.07343	1.075	Full match	No results	No results	344081.052652	233224.597352	301682.973136	330702.560664	221687.94319	276471.878859	224638.029795	217453.378939	199117.503239	300336.654973	297754.496582	391579.60435	1.04719620919375	0.0665317799099	0.646505988631891	0.638888888888889	0.171729469334051
Com_851_neg	Tyrosol	C8 H10 O2	138.06777	9.547	Full match	No results	No results	295344.656372	256712.155418	345880.142661	454275.461229	400894.232189	355270.423897	15202.6600335	14317.3991788	12993.7252305	16208.3499303	10974.0862244	11953.7907415	25.8221283400966	4.69053601184	1.36477822621494e-10	1	9.08438659169482
Com_853_neg	(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	548.24552	7.581	Full match	Invalid mass	No results	270572.470622	276891.540991	276074.497541	352511.428388	286588.788372	334409.324303	356204.037438	301950.504016	368165.329413	371057.815204	327332.362895	357280.78578	0.86313927046477	-0.212334732936	0.0262462584444616	0.888888888888889	0.421477045664625
Com_856_neg	Succinyl proline	C9 H13 N O5	215.07847	1.078	Full match	No results	No results	309104.379473	167691.261615	217031.555874	295295.723699	160418.389327	213617.589545	229957.151784	139390.917406	231404.058992	180209.874894	203222.188495	185147.630076	1.16575883277768	0.221269360801	0.343483332919277	0.611111111111111	0.385017252700639
Com_857_neg	Tricine	C6 H13 N O5	179.07872	1.014	Full match	No results	No results	234621.778344	240489.364745	219470.967201	240662.783755	219692.251845	215327.651931	316789.410473	267841.372778	224793.661621	321750.592137	195128.644367	240630.649356	0.874487699290419	-0.193490003819	0.204181216922351	0.722222222222222	0.337608271343875
Com_85_neg	Aminocaproic acid	C6 H13 N O2	131.09436	1.538	Full match	No results	No results	3008553.28313	834925.86484	2476715.83646	1351731.90136	2148251.71147	2470587.63712	3072057.07802	733360.740861	2250172.59942	3017812.07054	2798381.91438	1310289.80076	0.932384846587207	-0.101002537365	0.90364710787093	0.583333333333333	0.127996804053993
Com_861_neg	Ethyl 1H-pyrazole-3-carboxylate	C6 H8 N2 O2	140.05804	1.017	Full match	No results	No results	232813.431303	237048.164718	205791.899546	255731.937506	160750.767236	160407.19224	175582.52553	252014.671999	170316.074325	99333.894553	207073.387813	198239.04502	1.13603236814807	0.184003941094	0.358833100064144	0.611111111111111	0.425835787768506
Com_864_neg	Estradiol valerate	C23 H32 O3	356.23615	10.825	Full match	No results	No results	210898.635842	219586.865185	247147.549306	270633.559633	223860.564442	310993.693292	295417.685011	345632.560141	307887.206676	322770.481012	321770.85161	312461.83033	0.778156914333448	-0.361866992755	0.006245694867025	0.944444444444444	0.726675849717023
Com_866_neg	1-(2-Chlorobenzyl)-4-(2-chlorophenyl)piperazine	C17 H18 Cl2 N2	320.08462	0.895	Full match	No results	No results	349229.211245	339257.565513	328807.580554	387296.678449	338473.503343	359543.930812	350729.967754	364371.136448	332989.104946	319408.282611	286688.331004	328805.835586	1.06032085447386	0.0845008922553	0.181659435758225	0.722222222222222	0.16800156004265
Com_867_neg	Retinyl propionate	C23 H34 O2	342.25693	13.249	Full match	No results	No results	313618.351255	283201.557834	302214.559051	340000.15783	349323.386418	381947.889838	235688.036794	240749.778868	252056.216479	245774.323793	214187.562355	265582.52358	1.35505764186908	0.438354222701	0.00034625947455256	1	0.845810888661674
Com_871_neg	[4-(Methoxycarbonyl)-1-pyridiniumyl][(4-methylphenyl)sulfonyl]azanide	C14 H14 N2 O4 S	306.06893	0.901	Full match	No results	No results	341285.401255	228815.874912	294656.260889	397554.753194	341704.792646	322178.266505	330923.472361	312412.026248	341755.975901	290466.613042	287089.766007	320622.04455	1.02279304274714	0.0325142522112	0.89978784257412	0.611111111111111	0.0302184813466151
Com_873_neg	Benzyl formate	C8 H8 O2	136.05212	9.105	Full match	No results	No results	83487.6309454	100297.238669	92601.1041009	97916.6165237	76154.8198421	83916.3149291	362114.505834	344056.033255	346802.821488	397167.237667	274180.734555	382043.265775	0.253694790242852	-1.97883420169	3.76735697766371e-09	1	3.83645295981425
Com_875_neg	2-Amino-9,10-epoxy-8-oxodecanoic acid	C10 H17 N O4	215.11517	1.828	Full match	No results	No results	311123.950536	322757.53728	351750.998633	378188.137842	373679.121546	329154.324356	342226.170921	333588.995516	357847.098615	372328.597688	292827.885808	339465.450602	1.01391850609195	0.019941700091	0.773651954022211	0.472222222222222	0.0422689006273289
Com_876_neg	14(Z)-Eicosenoic acid	C20 H38 O2	310.2862	15.476	Partial match	Full match	No results	212312.264465	230048.377943	202313.915381	232889.10004	180084.59546	148498.595602	170754.2839	195086.716545	183032.967628	196463.039875	165804.647948	180647.966338	1.1047429141367	0.143710677623	0.27274822952469	0.722222222222222	0.253677212312581
Com_878_neg	(2S)-5,6,7,8-Tetrahydroxy-2-(2,3,5-trihydroxy-4-methoxyphenyl)-2,3-dihydro-4H-chromen-4-one	C16 H14 O10	366.05966	0.959	Full match	No results	No results	287969.44736	283343.494121	270282.316242	294378.02603	258752.423842	226755.756536	264256.863956	288625.710896	244249.378157	243709.052598	366365.745994	309364.696018	0.944604703975534	-0.0822173749978	0.523438408589002	0.416666666666667	0.14593713175289
Com_881_neg	4-O-(4-Deoxy-beta-L-threo-hex-4-enopyranuronosyl)-beta-D-galactopyranuronic acid	C12 H16 O12	352.06393	1.003	Full match	No results	No results	335303.271784	380475.133385	322532.281252	273128.029067	347472.742539	311017.820463	297060.338702	276907.21127	199008.143958	293526.467699	235983.269157	301532.696706	1.22812158087648	0.296453390875	0.0299352496538504	0.888888888888889	0.592452472062612
Com_882_neg	4-benzoxazol-2-ylphenylamine	C13 H10 N2 O	210.07872	10.442	Full match	Invalid mass	No results	303402.597619	298072.869674	309884.476233	321105.415662	317081.217952	340377.084663	318765.138053	329761.841117	311811.184338	334642.307244	303612.542691	329812.876443	0.980044539230652	-0.0290807792646	0.427054539506595	0.666666666666667	0.0604779494963291
Com_884_neg	Dibutyl sebacate	C18 H34 O4	314.24484	12.306	Full match	No results	No results	305326.907363	270599.151142	318261.329208	349619.963881	341501.223348	366661.831297	191585.349635	360049.477656	187884.795138	351146.562248	169273.138472	182620.196818	1.353129891156	0.436300334756	0.0563471625624592	0.722222222222222	0.983352523291273
Com_894_neg	1-(4-{5-[(6,7-Dimethoxy-2-methyl-1-isoquinoliniumyl)methyl]-2-methoxyphenoxy}benzyl)-6,7-dimethoxy-2-methylisoquinolinium	C39 H40 N2 O6	632.28909	8.232	Full match	No results	No results	217672.182895	321404.788647	302254.216291	241455.636465	253019.918299	231517.239529	334587.760172	368559.745107	223350.815928	271312.855416	309061.628742	323846.078544	0.856124878539193	-0.224106844395	0.143429540652998	0.777777777777778	0.434476372118525
Com_897_neg	2-O-ETHYL ASCORBIC ACID	C8 H12 O6	204.06256	0.966	Full match	No results	No results	84817.3253125	126104.48114	147589.358708	172161.687922	164604.284758	120642.388282	91912.774983	134596.19895	79036.8044844	136250.795055	347731.417554	136603.683028	0.880997323577742	-0.182790458565	0.913383582367197	0.555555555555556	0.0825396628330303
Com_898_neg	Chlorogenic acid	C16 H18 O9	354.09417	5.333	Full match	No results	No results	260779.42743	257052.84107	240091.94058	302788.989749	266091.347154	260732.119562	270108.492238	324382.680818	250490.464641	256100.712994	253670.420977	300659.789832	0.958997595201588	-0.0604008973656	0.475374108232513	0.527777777777778	0.110840337835312
Com_899_neg	4-Nitrophenyl hexanoate	C12 H15 N O4	237.09936	7.105	Full match	No results	No results	245490.928233	234768.823275	247375.442597	274992.215802	262484.602724	312856.843714	304482.038497	329860.148961	322876.954536	346469.910558	338683.887964	354954.358491	0.790040198784401	-0.340002032596	0.00121745882463992	0.972222222222222	0.671215898483838
Com_900_neg	Dinoterb	C10 H12 N2 O5	240.0739	11.025	Full match	Full match	No results	264270.954723	272919.385958	265123.650648	292924.355421	271925.044234	261684.462457	258662.872907	263953.650955	304615.334116	289377.641682	259430.988689	280889.729628	0.983051570771467	-0.0246609927216	0.631573442995037	0.472222222222222	0.0518611471316594
Com_906_neg	hexamidine	C20 H26 N4 O2	354.20673	13.638	Full match	No results	No results	202155.289127	194365.777072	217500.797578	206695.568432	219161.256636	198818.695272	230009.875862	211645.885284	215113.681536	204119.596736	186120.291101	213199.149082	0.982930526311955	-0.0248386446361	0.652896176045706	0.583333333333333	0.0494507770001947
Com_90_neg	D-(-)-Lyxose	C5 H10 O5	150.05233	1.007	Not the top hit	Full match	No results	9692065.66182	10969846.8644	12643167.9484	11632980.3538	10270549.9976	10179994.0765	6683311.47999	10913519.3717	6868058.31483	8414227.89374	9984912.74685	7603215.34541	1.29566424132931	0.373691906396	0.0193010398843587	0.888888888888889	0.761459951934962
Com_912_neg	1-Hydroxyhexane-1,2,6-tricarboxylate	C9 H14 O7	234.07306	1.174	Full match	No results	No results	203842.253892	240479.652237	315050.609516	260231.900598	215498.164253	236149.161344	264883.370358	312020.506237	192200.045172	247693.017939	313218.094902	236381.152928	0.939259016043913	-0.0904050353757	0.561707880526487	0.611111111111111	0.177427207254691
Com_915_neg	N-Acetyl-L-aspartic acid	C6 H9 N O5	175.04751	0.948	Full match	No results	No results	267271.746325	258423.490057	284769.234392	391769.791797	289859.935494	240844.318379	175315.147161	225126.053079	249732.092458	270340.542909	256462.822879	254944.164425	1.21021950984765	0.275268747538	0.0753072564196018	0.833333333333333	0.530817130652496
Com_91_neg	D-Gluconic acid	C6 H12 O7	196.05777	1.003	Full match	No results	No results	9549785.41697	10014792.6287	8247309.2218	9287949.4021	10136318.912	8367254.18853	4676904.73711	8642494.88559	6440726.25898	2376600.87662	7939525.3099	5680657.36406	1.55503958963339	0.636951310286	0.0419321827418706	0.944444444444444	1.44868268873024
Com_926_neg	(6R,7R)-7-{[(2Z)-2-(2-Amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-{[(3E)-2-(2-hydroxyethyl)-3-imino-2,3-dihydro-1H-pyrazol-1-yl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid	C19 H22 N8 O6 S2	522.11255	7.075	Full match	No results	No results	149756.964547	160241.848338	171103.759397	209827.280939	227168.136965	249591.70866	271406.913513	297117.941178	298831.73654	286959.132512	290469.073276	309870.881711	0.665480819399941	-0.58753100975	0.00342490710185437	1	1.19052297255752
Com_92_neg	DL-β-Leucine	C6 H13 N O2	131.09438	1.795	Not the top hit	Full match	No results	11850643.566	10661515.9905	10065720.2029	11469984.2528	11509216.8996	11013773.297	10722734.8033	10618060.7651	10005528.1156	11988807.526	11019493.7987	10859253.2029	1.02080808616836	0.0297116623392	0.561764761175601	0.611111111111111	0.0580363879113987
Com_933_neg	4-Methylbenzaldehyde	C8 H8 O	120.05724	0.602	Full match	Invalid mass	No results	175523.78726	161739.731376	198146.399612	224750.83538	181651.792505	286643.76348	199954.517217	178038.132372	195470.577116	216180.751774	172597.790514	179261.177666	1.07617445334548	0.105911965047	0.548931033590994	0.555555555555556	0.172613062500035
Com_935_neg	Formylkynurenine	C11 H12 N2 O4	236.07896	6.177	Full match	No results	No results	222017.370935	211854.736805	244921.22116	259099.128136	225740.801124	261711.857135	267287.050386	264507.938288	268030.419807	272003.478555	245775.343292	285320.190492	0.889215422000897	-0.169395125097	0.0193186739190983	0.944444444444444	0.335610800986124
Com_93_neg	(6R)-5-Amino-3,5-dideoxy-6-[(2R)-1,2,3-trihydroxypropyl]-L-threo-hex-2-ulopyranosonic acid	C9 H17 N O8	267.09444	1.018	Full match	Invalid mass	No results	7032519.48677	7054943.20714	7363972.04858	8129609.71176	7533416.10184	7131294.05581	7415249.89867	7680026.83973	7683955.53129	7636935.09033	7544584.68651	7316146.40369	0.977225828764448	-0.0332360993359	0.351761783759023	0.75	0.0677450365846751
Com_942_neg	fenalamide	C19 H30 N2 O3	334.22658	13.253	Full match	No results	No results	254976.637326	246862.263866	197246.511145	306908.893273	318801.450723	317938.272255	182574.665854	147255.735513	161720.9131	162011.981776	184460.466751	163378.834701	1.64043316081784	0.714076812679	0.000774690873054406	1	1.35533886873569
Com_944_neg	L-(-)-methionine	C5 H11 N O2 S	149.05075	1.227	Full match	No results	No results	300463.079906	203011.838801	243323.232302	251724.374896	218388.525385	213939.615587	236960.405795	206010.403537	214144.241002	239392.936702	242999.969644	236622.29137	1.03976398230076	0.0562560858598	0.633006774657078	0.416666666666667	0.0985705235518537
Com_951_neg	3-phosphoglyceric acid	C3 H7 O7 P	185.99255	0.912	Full match	No results	No results	255953.57037	210132.373956	278728.038083	327053.750863	267233.771752	313795.38797	150178.727607	176281.395025	147532.417759	187463.761551	147654.527385	157216.943488	1.71049300195415	0.774412201699	9.13723953223098e-05	1	1.48838837478769
Com_952_neg	Acetylcarnitine	C9 H17 N O4	203.11528	6.457	Full match	No results	No results	203033.963536	218210.734844	215305.968001	249236.312716	234769.006271	258383.379619	278024.341467	286348.449361	292669.04176	333824.071225	300909.591722	308454.294788	0.765979639043518	-0.384622051355	0.00026104910005129	1	0.753299934565029
Com_95_neg	Phenylacetaldehyde	C8 H8 O	120.05726	10.307	Not the top hit	Full match	No results	32643.8717472	23941.0737215	29476.5458428	30223.540669	22752.0674207	24209.6643308	1989549.74149	12733905.6334	11402829.6611	11747667.6777	10736682.1016	11669812.6985	0.00270812129745147	-8.52849192562	3.4236565157185e-06	1	16.1724616430667
Com_960_neg	Methyl (2E,4R,5S,6E)-7-(2-acetyl-1,3-thiazol-4-yl)-3,5-dimethoxy-4-methyl-2,6-heptadienoate	C16 H21 N O5 S	339.11564	1.045	Full match	No results	No results	221037.511382	158099.320376	153381.314878	188253.313639	169772.965125	189995.192908	184691.130811	199913.022684	183623.259516	139717.884802	156194.585792	161598.715237	1.05342591136559	0.0750888513511	0.521871155970442	0.611111111111111	0.145934773253189
Com_963_neg	(3beta,8xi,9xi,14xi,16xi,17xi,25S)-26-(L-Allopyranosyloxy)-22-hydroxyfurostan-3-yl (4xi)-6-deoxy-alpha-L-lyxo-hexopyranosyl-(1->4)-[(4xi)-beta-D-ribo-hexopyranosyl-(1->2)]-D-allopyranoside	C51 H86 O23	1066.55287	11.49	Full match	No results	No results	104360.318779	218066.469402	249493.859675	235820.12658	251343.607311	293515.292365	266737.45672	227679.254106	268350.63646	259509.116954	239482.347804	238512.985695	0.90156975299439	-0.149488979928	0.370614751989695	0.638888888888889	0.42539947129992
Com_971_neg	Methyl undecenate	C12 H22 O2	198.16151	12.712	Full match	No results	No results	153914.371001	161440.172101	169582.368623	201061.65186	179569.148435	177305.289953	304705.178427	287534.636459	301364.805546	323629.077488	262419.713947	260875.30623	0.599170235532351	-0.738962136839	1.83857829963882e-06	1	1.4363187212497
Com_972_neg	sultiame	C10 H14 N2 O4 S2	290.03911	0.938	Full match	No results	No results	115133.285925	135894.304591	116297.535121	94858.2796506	101726.747022	85862.5159145	131854.918932	125502.225725	124557.759699	134388.968483	124691.306125	96631.8944544	0.880895904773188	-0.182956548546	0.144220414462504	0.75	0.378930275253566
Com_973_neg	2-METHYLTHIOETHANOL	C3 H8 O S	92.02924	12.891	Full match	No results	No results	47650.769962	44954.9937129	37548.4142245	37780.493834	34435.2361255	34292.3162689	37500.940748	33672.7731286	36856.7449166	74634.7171125	33324.8163419	32585.0461872	0.952075580951284	-0.0708519878086	0.954764488044472	0.722222222222222	0.0234737216112832
Com_977_neg	N-[1-(Dihydroxyboryl)-3-(methylsulfanyl)propyl]-N~2~-(3-pyridinylcarbonyl)lysinamide	C16 H27 B N4 O4 S	382.18304	8.504	Full match	No results	No results	208325.464254	236586.019499	262645.278327	282801.416278	239254.952482	266416.110791	287714.414957	274110.577501	212290.765238	234677.990505	232637.753152	232911.85737	1.0147088415868	0.0210658229202	0.817970917021977	0.583333333333333	0.0545343945478681
Com_97_neg	N-glycoloyl-D-mannosaminolactone	C8 H13 N O7	235.06833	0.971	Full match	No results	No results	8567832.87076	8828703.25394	8972055.15442	9324098.36711	8098005.92207	8380673.18392	8666791.91724	8336024.27126	8692580.40623	8321480.75428	8009874.22269	8393585.7781	1.03472867288197	0.0492525130335	0.200024856834516	0.722222222222222	0.0943361701305266
Com_984_neg	Abietic acid	C20 H30 O2	302.22366	14.591	Partial match	Full match	No results	228510.179552	171558.967776	199251.877015	213682.970537	139269.341762	135935.724391	216112.065543	189497.529081	217829.161936	198256.141433	181726.448255	196653.378033	0.906784418516087	-0.141168493754	0.267418783829791	0.611111111111111	0.334316144472451
Com_987_neg	2-METHYL-2-THIOPSEUDOUREA	C2 H6 N2 S	90.02519	1.034	Full match	No results	No results	74829.5234222	70080.8053493	81066.3540556	73541.6600416	67555.9853984	51238.2652334	34032.4878117	80406.5467132	69507.510108	76588.1041711	40878.5864173	74213.9090074	1.1136378185859	0.155280110337	0.393750202717558	0.444444444444444	0.430305128550734
Com_989_neg	Syringaldehyde	C9 H10 O4	182.05752	0.597	Full match	No results	No results	171244.867035	169404.420952	197873.782494	205966.743302	182455.432763	150559.884735	175381.390755	176439.146633	241770.821195	189665.323067	190673.730059	205151.244677	0.913851153094568	-0.12996889479	0.214701884558688	0.694444444444444	0.250602267749318
Com_991_neg	trimethobenzamide	C21 H28 N2 O5	388.19827	10.823	Full match	No results	No results	181669.009255	167543.077521	180751.416523	219496.267958	259084.660368	203478.94029	197337.009991	255891.845646	259386.653998	262119.806077	180090.832819	231627.255798	0.874189762260046	-0.193981612238	0.171821071961058	0.722222222222222	0.386204809918648
Com_992_neg	2,5-di-tert-Butylhydroquinone	C14 H22 O2	222.1614	11.308	Partial match	Full match	No results	250046.476043	253984.814347	262866.833346	257895.756603	227211.771634	234801.406561	231104.719618	240542.984554	253394.913918	237031.523611	256358.105428	232499.302405	1.02472584527611	0.0352379833261	0.435365473023488	0.638888888888889	0.0673789767457283
Com_994_neg	5-(1,2-Dihydroxyethyl)-2-(hydroxymethyl)-4H-pyran-4-one	C8 H10 O5	186.05254	0.643	Full match	No results	No results	207108.631625	235540.527172	219836.021926	257273.364921	273347.663237	230206.425877	270962.10128	261307.963361	280625.176069	289923.277851	226310.620892	224401.100712	0.916179548977965	-0.126297735609	0.184545092143066	0.722222222222222	0.243883892953162
Com_999_neg	D-Ribulose 5-phosphate	C5 H11 O8 P	230.01819	0.963	Full match	No results	No results	96022.7650462	157871.692976	91572.2004331	93340.7266365	127420.88863	94248.0343192	139860.23643	124921.532981	119468.421156	148054.98341	128853.458753	122923.71719	0.842355790955361	-0.247498372962	0.0959082661066783	0.75	0.535272274793279
Com_99_neg	D-(-)-Glutamine	C5 H10 N2 O3	146.06885	1.029	Full match	Full match	No results	916015.285509	718068.010177	594737.28772	825479.345319	700466.670576	784440.534	683234.683975	823780.416426	844368.385232	608934.945336	647256.262305	873403.161864	1.01299477034822	0.0186267261507	0.880282602364132	0.472222222222222	0.0508688867113437