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_C1	neg_C2	neg_C3	neg_C4	neg_C5	neg_C6	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	182366.697725	179507.993843	219098.955794	208830.605641	220604.569583	186373.999405	0.896114594746469	-0.15824485959	0.204611064597516	0.75	0.132469526802653
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	216167.685534	241941.165703	290860.68105	319735.080699	335238.254672	328884.420024	0.57689343816096	-0.793623241241	0.000201029800925188	1	0.587444462417731
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	155723.881647	184821.599779	329352.845159	166796.135637	156232.245028	309325.615374	0.879801294520559	-0.184750370888	0.599950012782256	0.527777777777778	0.0914054201730264
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	70535.5724066	330890.889155	55130.3774487	67018.653217	287948.935675	50669.7360131	0.354594259892948	-1.49575891255	0.091379416558174	0.833333333333333	0.78967029506782
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	318841.27225	255463.816871	307609.838416	281793.060849	265359.132109	256119.923094	0.797246777753336	-0.326901733365	0.00116895272038333	0.944444444444444	0.244246979988459
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	11934618.9592	11735768.6094	13115711.347	14004809.7472	12685670.2849	14006416.716	0.777212025808042	-0.363619870959	0.000116166164564538	1	0.270881549169167
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	252827.231377	221885.053595	203561.49465	152243.55547	253681.251619	132219.151688	0.870761929801427	-0.199649761416	0.37946704080114	0.666666666666667	0.133849911042529
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	273212.585264	266846.089353	256373.115459	246526.450285	237590.908664	308872.115842	0.661823434809791	-0.595481717282	1.2553133247725e-05	1	0.445770163662219
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	230777.927868	250864.195809	201020.853807	229914.209036	221044.460254	204198.371819	0.756955883272727	-0.401718875044	0.00728317218937495	0.944444444444444	0.311434268877689
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	311663.18925	277052.372672	304108.180632	304558.675794	265520.038653	250902.194515	0.697729046147846	-0.519261201246	0.00200910529702864	1	0.399358324782844
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	208645.386987	226797.016722	188016.69771	197025.014393	213836.573078	197838.869444	0.927119796311593	-0.109172328444	0.046622957654468	0.805555555555556	0.0805673586741128
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	180781.533431	173108.087972	151932.406389	140708.133271	166990.630928	151138.882553	0.755288287237063	-0.404900680672	0.000250766427981508	1	0.301746072630901
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	204023.624965	196366.887062	175083.999603	303175.186582	210789.219154	188011.395179	0.775092349247925	-0.36755988274	0.0271438371644147	0.972222222222222	0.259579173894703
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	243046.017045	222878.439276	174000.23125	163366.745165	191596.372836	158776.534718	0.790722078001207	-0.33875738773	0.0431110354480636	0.833333333333333	0.255367257366649
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	74393.9546862	64052.2552696	69040.9501463	64899.4461815	68243.9241055	80904.1586084	2.7816272692731	1.4759291155	1.48173202468737e-09	1	1.10699078563352
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	296790.873053	271289.633014	277558.719915	52915.0218389	231329.413016	287629.967352	0.748129937406625	-0.418639231496	0.586660172175869	0.833333333333333	0.182166593825575
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	340542.910809	219861.656755	122057.019726	58148.3812772	40025.3706721	38330.5966405	0.572242605679003	-0.805301178992	0.592940788010424	0.5	0.283917153761875
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	182301.506423	155900.889614	165445.193491	174523.067064	178899.308647	201239.025553	0.814095757947059	-0.296729593528	0.00112922158056456	0.972222222222222	0.220606323455916
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	237953.280875	220610.414069	212556.029802	214851.211216	229998.088348	203935.505622	0.687358886654128	-0.540864533247	0.0391921555755785	1	0.454958056875903
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	9096875.58785	8817394.52569	8219461.32318	13380948.7019	244583.720689	7934466.02908	0.718086297442165	-0.477770861688	0.856046727473831	0.833333333333333	0.19895434013547
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	231263773.391	232134728.617	216084185.511	222055380.962	207238742.076	226267711.085	0.694382397338198	-0.526197719102	1.54524789228372e-07	1	0.394709052480094
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	104650.822968	96988.234164	93913.5938323	115463.638085	83795.7481058	135905.620774	0.962901088048132	-0.0545404869655	0.724327789720828	0.5	0.0307119172089247
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	214754.32066	227284.756041	243260.777503	271116.567866	261220.971957	273672.419319	0.546442564650335	-0.871858229454	6.17691559729459e-07	1	0.652558863399614
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	10710098.3285	5314010.67598	7806492.77642	8481982.94375	8063631.7494	12848630.089	0.698016105341329	-0.518667770733	0.0457608174590666	0.861111111111111	0.360830382120924
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	252928.91719	205804.587685	195950.489131	167770.991532	188698.194407	201991.145164	0.85276362931595	-0.229782186955	0.0883210906863562	0.833333333333333	0.179483447610704
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	178292.118218	126849.248755	204560.358865	273594.722315	221058.596089	242998.59197	0.0495343668255028	-4.33542637882	5.77695811363904e-07	1	3.21923456525833
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	187039.07054	195400.390177	234153.230848	194398.82607	174169.584007	189385.774628	0.944498833956275	-0.0823790793712	0.407460137440692	0.611111111111111	0.0686374877658183
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	214255.950157	195272.460991	209420.583824	243373.106868	199621.351839	219720.66318	0.817161847392362	-0.291306247476	0.000662621478156424	1	0.217070005003548
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	23313.142693	19940.496564	21575.0882395	22658.2602842	22452.4217519	28118.487621	4.09127569481723	2.03255075799	1.26593155121683e-08	1	1.51943352786917
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	247969.675167	212389.079663	242459.896415	265966.740899	243214.405887	241599.071984	0.637218894612543	-0.650139049054	0.000180549987346625	1	0.493917691672891
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	249907.411417	236719.003624	198674.173874	199394.644411	242815.896012	260900.716554	0.588248723048227	-0.765501811191	2.40903166966568e-05	1	0.575265170326511
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	164850.276851	173044.281809	154555.383303	150790.2121	168994.145232	148513.650858	0.79698221294884	-0.327380568384	0.00221702827077206	1	0.248901502313038
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	235148.305374	225406.071583	209972.05965	155947.833306	162945.803471	186927.984441	0.630327520471673	-0.665826441863	0.000722882251462577	1	0.498042563720638
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	21666.1235516	20698.6073992	14808.1110224	18253.7310539	20184.0640347	18987.343253	7.96683391613919	2.9940064995	1.62899449587697e-08	1	2.23190457822213
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	9313156.0525	8149241.89833	7818744.09714	8457119.5211	8472614.51094	8312494.44665	0.993211521145466	-0.00982709817021	0.782982914639613	0.527777777777778	0.0399674572439417
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	30238.456607	25798.9874039	28245.8823048	27200.8294718	30730.7834191	27561.2891502	1.15518698310596	0.208126390833	0.159755842368723	0.638888888888889	0.14270974739553
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	204171.304672	182779.298348	156882.268074	171361.712406	175221.625739	146837.999785	0.905178735754135	-0.143725401337	0.232470885249271	0.722222222222222	0.114335551826651
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	255993.848189	252746.446525	227590.035257	224550.776339	186353.986831	206307.735676	0.34668961277844	-1.52828348251	1.68562192799258e-07	1	1.14048643465447
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	9216137.77428	9551514.18886	8518733.57228	9146231.35458	9235989.35907	8896146.97484	0.874433787413562	-0.193578948232	0.331816329812477	0.638888888888889	0.219498196575757
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	222640.819866	197794.757666	208761.295224	201621.409233	207798.252673	174943.85838	0.814685880766696	-0.295684189673	0.000685496864954401	0.972222222222222	0.220419623238935
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	203847.96753	197406.058235	175533.067352	193866.97386	204387.02048	177991.844276	0.784786754751197	-0.349627402229	0.000179729902521742	1	0.262712884134642
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	7360.74936726	6478.25259934	5209.71500764	8111.64316707	6156.63187853	4959.76632699	27.6067847541356	4.78695096799	1.72881085522916e-08	1	3.6017625881259
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	201191.856676	176503.314074	171961.202943	198134.606052	197938.896266	189565.776633	0.705017479783732	-0.50426906761	0.00542583254821389	1	0.392901534310015
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	179207.292385	207231.252856	200951.849245	175001.15265	179162.834721	190688.682875	0.880605767084122	-0.183431802377	0.0363250997077563	0.888888888888889	0.140512765716047
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	136993145.779	147687784.201	162068970.822	171847954.643	158697748.146	164212022.962	0.423009098623781	-1.24123939987	4.35837756129841e-09	1	0.92898500133486
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	235083.633953	204473.067854	173238.783988	182975.850464	185142.122113	155884.605895	0.969841864036683	-0.0441785646687	0.716829306820107	0.527777777777778	0.0315342867324402
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	117992.984595	167317.552704	202227.63928	154413.140818	193448.990083	213755.858865	0.569888520029713	-0.811248363908	0.00132154039620446	1	0.589371290062922
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	103933.338216	142320.425339	202315.287224	229771.62175	166128.211715	211647.709424	0.415746240000493	-1.26622487902	0.000342357681874443	1	0.922491446738167
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	161820.906948	166847.878612	163765.960586	181340.269198	178879.285481	172018.500709	0.813605152446644	-0.297599279279	0.00519494397244017	1	0.228385338459928
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	216884.642267	190812.38065	183917.097997	176538.234699	131991.179638	110343.11103	0.875958453926818	-0.191065649416	0.358627905732301	0.694444444444444	0.125846142937437
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	196404.453602	154424.045775	133059.164258	25099.4235523	150993.397012	140754.128016	0.97544822138722	-0.0358628009669	0.696620882731178	0.722222222222222	0.150286020593021
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	193854.359804	182421.004461	177348.887098	193714.307126	163295.972127	158533.020996	0.828606929293997	-0.271240209863	0.00484359262556511	0.916666666666667	0.204199017581591
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	204018.600601	210959.915315	183852.053309	201430.206706	109497.2584	175526.613649	0.8578168502713	-0.221258439483	0.252679139605505	0.805555555555556	0.150990025127363
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	8855126.00682	8570442.85948	10409792.9069	11969826.3375	9889191.1204	10469687.7065	0.463798224984043	-1.10843079627	4.5902037436999e-07	1	0.828590074201539
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	193984.666845	178401.802887	175415.942795	176359.172663	190604.560895	170253.254804	0.885486720173669	-0.175457424142	0.00255728752959529	0.972222222222222	0.131725256094044
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	214294.129542	171542.646243	121842.479354	130693.972844	115817.851339	108988.214412	0.838308012978807	-0.254447675364	0.262707640121583	0.611111111111111	0.178783489884691
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	110284.632873	97869.0851985	84145.2523719	97019.4341582	90964.9786542	92265.0079387	1.15062933557768	0.202423157668	0.427515746918683	0.527777777777778	0.113417926780238
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	60123.271966	52747.9916071	57652.1711246	55254.9711452	58946.7159748	56011.7347655	2.93987255299575	1.55575361386	4.24454699759763e-11	1	1.1650339884703
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	23391.9250464	20470.819315	22917.8173394	18608.7551874	22604.9048113	16156.4143275	8.15310446397444	3.02734950008	2.8056838878263e-08	1	2.276408099545
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	160939.137084	111450.019872	142022.346157	158553.130051	95608.0947304	142990.179954	1.03998923697565	0.0565685977489	0.651192021947091	0.5	0.0554977391602669
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	189940.419436	170183.054624	169724.126356	202054.844603	223372.5864	151850.579215	0.787170153700928	-0.345252574317	0.00770383309411787	0.944444444444444	0.253668539795952
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	82679.8171142	91725.1372272	72244.4178478	118165.845637	73655.5241878	123849.208093	1.1432209026656	0.193104200042	0.299058440088915	0.75	0.150197704262732
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	200876.629138	149032.367714	174752.287639	172910.081752	97282.0714678	160659.016971	0.896348290284942	-0.157868671721	0.44191850987174	0.777777777777778	0.102112785364252
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	146387.524516	140648.738796	146450.566892	159069.770419	147518.293369	204936.037416	0.607333818454115	-0.719438389197	7.28066127316853e-05	1	0.532660498001311
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	205328.534978	192513.596304	152438.495087	188975.889009	191449.86045	204066.64149	0.595180975252897	-0.748599682936	6.33507009770875e-06	1	0.560249079121214
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	235477.255573	195544.930597	185705.197583	201857.514184	202383.309431	189587.006273	0.816915012624342	-0.291742098821	0.00188486919453866	0.944444444444444	0.218768754306143
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	9853862.81384	7043723.95315	8244704.15624	8183763.81827	7926294.67972	8215581.24288	0.76619721986686	-0.38421230391	0.00170150008244875	1	0.288099031886551
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	213994.718312	153952.427016	199944.371067	186838.431461	162940.517249	196856.901235	0.749175642625791	-0.416624099783	0.00935481823800789	0.944444444444444	0.318736381159778
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	157790.655166	136137.955618	143973.687459	145136.11333	143071.998269	156364.730143	1.08206480349376	0.113786902935	0.244942579112087	0.722222222222222	0.0793460630513392
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	19771.6545045	9174.50368392	12728.2253758	10053.2694956	13431.889598	9322.89915907	10.886731853778	3.4444990236	6.08819917226364e-08	1	2.60532437946253
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	172850.378261	167093.196685	160867.837675	155883.431329	197375.844715	152555.233536	0.868665799508785	-0.203126857005	0.0147341215639367	0.916666666666667	0.150007640518033
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	108809.942361	160775.653914	171555.725667	156339.591296	182707.814081	201151.66868	0.702040166464015	-0.51037451977	0.00896406114165964	0.888888888888889	0.368403465690373
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	6983.20341871	8801.54505137	10613.5305966	8683.61050815	9009.87437081	7481.45674409	14.7540022017458	3.88303445095	2.09702243984733e-09	1	2.89796757078681
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	149701.741329	121574.184321	154395.231898	150263.969629	128124.518761	162515.659852	0.895062242277491	-0.159940084574	0.391716154134271	0.555555555555556	0.229119506147604
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	130448.50509	99048.3844179	111095.662377	143780.387894	130906.563903	128065.392682	0.919816144858925	-0.120582574378	0.374191995996626	0.666666666666667	0.10108343563589
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	1193415.69789	701853.479654	470474.188729	470166.594494	472717.966651	672253.89135	12.0812341632046	3.59469593616	7.99702776935209e-06	1	2.75846713436074
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	174685.637139	161921.635458	162604.586667	186356.809371	183427.313015	197786.526527	0.735518087069921	-0.443167275766	0.000411555863583818	1	0.335213935481985
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	175387.095567	159836.210714	131175.179545	158812.312213	119162.859717	123118.666519	0.803054046137197	-0.316431009423	0.0218913661993541	0.944444444444444	0.228707199423073
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	232784.454819	157983.448369	177814.012715	100065.616364	146929.018255	190981.239799	0.618412448662177	-0.693358733835	0.00940456420426292	0.916666666666667	0.500481314510596
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	184611.307176	181847.75629	178025.468194	167837.880004	192555.2762	163590.623272	0.779261761251261	-0.359820070547	0.000952510711352131	1	0.273021468229449
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	139204459.599	140817101.907	154655270.73	169042489.082	156438168.153	161460534.814	0.48109597495989	-1.05560336558	1.10056523975255e-08	1	0.790882109422469
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	210543.910386	200082.853506	181079.120615	122026.974444	171459.803943	150150.585074	0.86405402348618	-0.210806577662	0.200205792394422	0.694444444444444	0.153408556113145
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	50363.2680549	127186.663723	122021.934103	125029.862934	155924.416438	194143.466956	0.333229340497725	-1.58541266079	0.0022609041486332	1	1.11455723452838
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	210191.424656	186382.710482	166387.710807	92855.4154617	141979.283541	189327.203009	0.745381753164219	-0.423948592351	0.0856407319185518	0.805555555555556	0.298986157729355
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	11885910.8531	10682075.3561	10818700.3986	10930922.1994	10393777.488	10881744.0089	0.338729260875223	-1.56179547653	1.20415887823296e-08	1	1.17288214338784
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	184620.740179	160234.095032	167988.101923	153757.189176	154694.05051	150100.169998	0.718020177354274	-0.477903708555	0.00093420688468223	1	0.364576024618561
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	256457.000001	254525.712266	254501.226481	248284.142743	235211.584725	246445.448496	31.3714099508252	4.97137846574	8.6819624632655e-13	1	3.72342964054889
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	186132.68081	156648.885717	160551.707809	184446.195403	143698.428221	168403.966952	0.774855583022488	-0.368000647819	0.00207169588062096	1	0.277460288091517
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	24507.9493947	20699.3724861	17740.6272218	17322.4887332	20951.9833556	18779.2441129	3.16656654394182	1.6629193973	1.16490388027154e-07	1	1.24287093970059
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	125623.674046	98995.3694002	120369.853048	130388.28564	101715.403115	152722.249009	1.10293356313065	0.141345890631	0.20212786732296	0.694444444444444	0.114129170053827
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	153720.356256	132886.956677	141852.963906	92343.4004395	133629.454877	137206.733546	0.864711077286899	-0.209709923981	0.150967240956086	0.861111111111111	0.151629306255184
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	147569.520769	110656.664038	154687.808315	181875.502177	159976.336926	173591.683676	0.841756108263289	-0.248525809777	0.125951041400699	0.805555555555556	0.18854263418494
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	143290.469591	144827.730475	140153.604812	149480.427739	157639.563238	158385.247933	0.727853425832903	-0.458280143247	0.00156723603570276	1	0.351429097649743
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	150430.713184	119086.048855	122667.414137	127753.40913	51402.0320018	135205.579838	0.739258908179962	-0.435848371747	0.175091964052711	0.833333333333333	0.282891562587038
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	133221.191219	180455.654939	156737.824512	121127.096797	131769.286463	134154.273615	0.505048851341657	-0.985505154192	5.4406750750093e-05	1	0.745540000138183
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	77290.6989766	69111.7436879	88737.3396282	63952.9569321	59307.7004193	60856.266017	0.836093391163437	-0.258263995353	0.118783004364072	0.75	0.204709008950393
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	110606.647834	118574.964719	97792.7072225	121507.575389	111373.838121	123071.264438	1.03408627114772	0.0483565509962	0.484213626179456	0.583333333333333	0.0368133624647421
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	170480.583166	155029.567802	133853.308154	143582.755493	149703.983944	137514.59624	0.821664211591467	-0.283379164783	0.00201684395720806	0.972222222222222	0.211967642703839
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	186544.555206	168452.898778	144050.048627	174861.940053	136474.742211	146847.587381	0.704570359651967	-0.50518431106	0.000362999262411682	1	0.376082049187723
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	557848.706852	257758.606336	164467.286999	130477.4551	121458.124499	94704.9334858	38.9851164203131	5.28485153771	2.46776766958099e-05	1	4.17446254278659
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	177874.142601	175269.343128	153152.860439	152424.406017	172612.043495	142369.798359	0.62256627181669	-0.683700675486	0.00478092476071159	1	0.541224568628341
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	146242.458747	135999.365431	137781.762141	127234.573701	143758.965784	112850.82131	0.682046788243874	-0.552057383714	2.6356686706913e-05	1	0.412986062622145
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	123091.6594	105637.158615	128949.422999	103205.433407	98739.492601	111715.443556	1.00207738153821	0.00299391936238	0.97545216423177	0.527777777777778	0.0254148983582575
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	172708.684347	134404.451754	157452.126918	153563.380595	151043.9054	167131.089723	0.347349786142242	-1.5255388858	2.3972706268089e-09	1	1.1413118489978
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	156030.453845	124990.567734	129532.17394	150639.600953	124748.043943	122908.701781	0.841776042758904	-0.24849164423	0.0227122774229223	1	0.187025003379014
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	183738513.522	159140888.256	162825348.138	159917226.416	162548844.052	165537134.877	0.0145942349706569	-6.09845760298	1.04363046150026e-09	1	4.58033332066088
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	171797.053392	161155.607982	93015.8972446	163058.989697	140460.851649	163164.176273	0.085878393080552	-3.54156099341	8.09546445258697e-09	1	2.6631828420487
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	160211.18327	125711.403695	149924.84491	146400.041042	129856.266833	140220.747998	0.742313503585342	-0.42989948143	0.00334407778901868	1	0.32916346283503
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	177679.359365	167535.3353	125080.49728	159575.018796	119999.640769	110662.95133	0.722278317464517	-0.469373233045	0.0100453130662185	0.944444444444444	0.340992948136943
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	11735970.7217	9403837.00108	10083847.3893	9502143.83621	10286103.9061	323365.181392	0.0175776017809245	-5.83011794152	0.00141237354355869	1	3.94016485308767
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	67618.0330924	61533.5469168	53814.346408	51813.3936082	49279.2262086	53287.1235418	1.25217510710909	0.324436326243	0.0218063151375069	0.916666666666667	0.241294562100229
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	88411.0068256	88187.3871294	97657.3740694	103457.27611	91866.5076755	82237.058379	1.28351456922481	0.360099672095	0.00438652835400959	0.944444444444444	0.265254925074846
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	185796.673925	141823.22221	134227.737543	116451.50322	111819.578314	133024.468222	0.891028012088747	-0.166457307061	0.272952809870201	0.666666666666667	0.124584829322203
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	129217.542473	82882.5003222	107733.307679	121516.822442	117686.177	116863.589559	0.968098314582419	-0.0467745280093	0.726486770666468	0.583333333333333	0.0360139214295349
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	110933.562771	112413.257063	118963.849561	102839.449539	113111.651418	125899.701304	0.924816326438413	-0.112761227905	0.0821852473745997	0.861111111111111	0.0847568148111153
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	8393202.50419	7151743.80282	7379899.53254	6007138.20841	7524483.23808	7313661.30402	0.466011692120369	-1.10156194268	2.97221446634907e-06	1	0.830938201517317
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	103958.103815	94657.9556494	116212.274438	94997.3247396	82347.5020043	99020.7237055	0.867022210329195	-0.205859143745	0.130491355773989	0.666666666666667	0.167707972751887
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	88292.8279522	84542.6891994	90683.5846182	109931.596689	101241.180725	91134.8412657	0.927186468438835	-0.109068583395	0.319373744151907	0.611111111111111	0.0890134605118977
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	84823.3481063	82991.7082893	78624.5718126	77442.49922	71006.233702	92081.0944235	0.987636506152826	-0.017947930873	0.802667940372629	0.583333333333333	0.0260222062382783
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	6495.19888348	8398.41347785	7996.35772102	6062.59707715	6191.72222524	5745.2338436	7.10484200638096	2.82880256796	8.7382248025209e-10	1	2.12445425648786
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	52915.6673791	77032.0116269	70389.332893	75911.7420024	68941.6198133	88833.5776363	0.916125298774445	-0.12638316517	0.463315129368752	0.555555555555556	0.141706890103666
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	10307651.348	9112543.30427	9101558.95022	9647843.60741	9512616.28383	8999004.44656	0.362983209827896	-1.46202527851	0.0109557995787861	1	1.25274688714875
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	113255.242961	107669.474426	93801.8642291	112199.774412	96672.9569243	98705.1352498	0.843742796683329	-0.245124814558	0.00268258401721049	1	0.181381423080323
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	13645.9123887	13780.7064669	15648.1130671	16015.9382639	14616.3318332	15596.4884351	3.35422769237867	1.74598062555	1.71155770663222e-08	1	1.30428724019693
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	115923.495245	107087.357402	85789.1804855	107701.962812	103158.973699	97785.9620988	1.07782712032336	0.10812579344	0.186860407584287	0.694444444444445	0.0838231254240677
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	9426162.11646	8732341.65737	8743729.2876	9643182.98427	9342000.19432	8816389.33092	0.320670816646963	-1.64083503077	2.11132869574902e-07	1	1.23469531710163
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	120497.069081	79338.6594976	100007.378134	117456.40072	113806.832104	111714.340195	0.931791627156726	-0.101920728075	0.457418712646543	0.611111111111111	0.0796937112291875
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	175492.658148	132310.688601	147835.359568	104524.831975	89908.6701718	112831.520122	0.751400784334258	-0.412345472979	0.0633755286458028	0.805555555555556	0.304131127179777
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	105807.140927	61079.7595054	68872.4625739	66562.5258213	70967.5595497	107713.857098	1.16469771173822	0.219955563149	0.222546425949539	0.777777777777778	0.178118032555205
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	10426430.9267	9432302.46873	9023900.08149	9622110.75271	9335673.82039	8646083.83854	0.344736735154382	-1.53643305437	0.013934166327039	1	1.34549913421517
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	69951.939183	73599.0600207	66693.7241232	60591.9851294	82404.9885031	104232.112623	1.05235041330926	0.0736151755109	0.756120743470783	0.638888888888889	0.0459843075792301
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	69790.4516233	63835.495418	69684.9275205	77252.4875417	56267.7308029	60506.2027439	0.969048330322045	-0.0453594744718	0.642738896912739	0.555555555555556	0.0338280022619896
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	5143.52141666	4351.37530546	4090.77966081	4164.4017784	4086.12097031	3747.70974458	23.699993667312	4.56681476852	2.08569837772131e-12	1	3.41909123287641
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	116856.22254	145226.932748	146243.089732	105319.410571	134690.642663	142441.273033	0.708307533811825	-0.497552207498	0.0130628464930987	0.944444444444444	0.389267602961884
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	125126.200931	80165.061401	88515.3594424	57601.1684052	92864.2769856	114062.554441	0.714645878504607	-0.484699560524	0.0392129048978203	0.833333333333333	0.336826622801952
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	150435.081004	109433.102517	136114.534185	138251.469543	150947.824554	140837.611205	0.124498474884057	-3.00580002561	2.80996340046056e-10	1	2.24835942008603
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	90575.5167506	100135.706155	138498.147405	144923.543433	120723.044583	117835.346079	0.39000892475168	-1.35842095669	2.63818313841463e-06	1	1.01188823573935
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	148198.628169	129760.440563	129633.251102	144813.824903	136139.272208	140018.962187	0.461958557912036	-1.11416466094	9.85810905424921e-09	1	0.836319517922681
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	39915.3155732	35315.5708327	34007.5045151	34458.4306584	33649.8491688	35053.7003757	3.07593159814251	1.62102342134	2.26969792982145e-07	1	1.20896906583493
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	117162.319999	70602.1449515	94185.8193296	90882.0400507	61113.648082	88718.6724356	0.912887544891416	-0.13149094379	0.522645033915359	0.5	0.178427072652698
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	130275.00933	110964.183284	119928.189117	130055.110985	112794.839477	124735.044955	0.900632627529812	-0.150989351248	0.0276634445604567	0.833333333333333	0.113457346409454
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	112685.023363	96319.1274829	92377.591573	96778.5820606	86036.0971389	91287.3224023	0.868886101262513	-0.202761022466	0.0506424114469606	0.805555555555556	0.156252567303768
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	150232.228828	140546.471077	137905.634808	131932.386073	140719.875398	139262.415473	0.101930178858885	-3.29434683589	3.868731698957e-13	1	2.46963783618506
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	5272.34926569	4761.21083202	6048.27117402	4750.09003339	4727.53215375	4639.33169129	10.1986299303688	3.35030345047	2.47378519370556e-08	1	2.49629529124108
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	26161.2304394	20993.8703678	37125.7832923	26628.9293264	23977.1709416	20731.5856726	0.770039365654249	-0.376995894297	0.0495293936922278	0.805555555555556	0.274741707102783
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	7101421.7377	3477603.96194	6679018.63872	6449369.86565	2546764.74255	6499198.24631	0.926150603682281	-0.110681282051	0.951118667241361	0.666666666666667	0.0339704180438097
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	84141.694899	72551.3863687	74773.3786743	96692.2806268	87598.3152729	92185.4562796	0.92613049926654	-0.110712599696	0.390538924942419	0.611111111111111	0.0969428377066254
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	10464458.8548	7141836.05329	7552020.96033	5997160.89839	7412610.78587	7472378.57971	0.218010878881603	-2.19752796669	0.00402816077999352	1	1.84419039597874
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	47141.2127225	47592.2410508	40487.332172	66349.0663264	52423.6418167	60260.7360354	0.90330088772002	-0.146721468293	0.3566654320306	0.611111111111111	0.110136564998795
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	59765.6482946	70637.6217328	65467.4585497	28997.7057354	85684.4610033	76322.8078135	0.955889504380955	-0.0650842347303	0.919625963116365	0.583333333333333	0.0293136499968784
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	106831.171783	73670.8394988	87925.9248266	91236.4631315	94618.8309387	63427.610925	1.02440739023595	0.0347895659144	0.712117204557725	0.5	0.0423219682580769
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	150537.624102	96542.0986268	102245.354927	84101.6611541	100556.262558	108097.704968	0.680180011019405	-0.556011485823	0.0039825862482246	1	0.402740173624957
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	5202.95054768	4401.65184408	4138.04523254	4931.3957595	4133.33271472	5488.5074149	20.735465787832	4.37402855025	2.71074969905981e-12	1	3.28083359638492
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	105020.956242	94341.8575704	61860.2387452	94911.43597	88011.5143243	106593.466703	0.832822331250181	-0.263919341389	0.118414016123603	0.833333333333333	0.192062761097298
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	81988.415244	96527.9599591	105743.73593	111363.817117	90399.9750511	118196.404245	0.910925508424781	-0.13459501344	0.260273646399365	0.694444444444444	0.103176001789108
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	40361.775818	36543.9771558	33281.401277	25228.1803747	33420.0437702	43515.2842913	1.33651532913146	0.418476384633	0.0419746754546291	0.833333333333333	0.308246033253953
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	89299.5148623	83852.645777	91229.0726195	104437.208338	119920.630034	90803.335889	0.589033841279401	-0.763577572473	2.98992985414626e-05	1	0.5666907332089
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	9414995.83751	7596369.71562	8760584.71449	8349695.9014	9219503.65428	8129122.25176	0.0477490742170345	-4.38838342805	2.5250239424071e-14	1	3.28714701338309
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	122944.335017	117531.074371	104509.457181	106776.489318	108244.832937	98815.9556562	0.695853242149297	-0.523145026096	8.60071666336763e-05	1	0.394459739504611
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	29403.8156996	21686.0179572	33684.5874298	22350.0656753	25101.8812257	31755.0857637	2.51492180208599	1.33051354218	0.00126638342630443	0.944444444444444	0.95835138585338
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	111410.213661	94894.820763	97166.936649	97499.1926778	69309.6486684	106015.806057	0.926224421310645	-0.110566298503	0.484638457808205	0.638888888888889	0.0948469359833355
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	2253839.51375	1413504.29015	1254396.13299	1275023.82187	1259798.53948	1030076.31972	86.0827065177436	6.42765153313	7.72526357919889e-08	1	4.84985510859836
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	122908.89284	89552.1168504	119276.814297	109533.150533	124263.069938	122515.534956	0.644063119471221	-0.634726012625	0.000229063446257049	1	0.478139846064538
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	108283.83287	108328.167136	108136.553139	95044.1757323	115500.480634	113930.898858	0.809432920981388	-0.305016567883	0.00401160005848968	0.972222222222222	0.232581933789779
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	141423.981947	108080.412792	91373.7797336	92460.3693915	109873.064335	110415.956139	0.758645435157478	-0.398502317885	0.00927225739084849	0.944444444444444	0.294474282192424
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	25857.1024315	27348.7370865	29666.0235191	26506.7833097	22965.6870726	26779.3827566	3.58343303405016	1.84134239418	2.42304231589691e-09	1	1.37715006876071
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	101482.300862	103411.600658	99407.7652701	90748.5162008	95219.0206223	92709.2458274	0.772193951231242	-0.372964841518	0.0348539394515766	0.972222222222222	0.303342015591273
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	8502.57367091	7001.06914669	6733.95341967	6991.28795451	6734.93770486	7831.54203103	3.10443169372159	1.63432918867	0.486416702707163	0.583333333333333	0.380472438288827
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	112277.103043	94645.1555581	91224.5972681	80036.5962356	93392.0117413	85686.8690438	0.772363543266322	-0.372648026391	0.00151356652535201	1	0.276882302495828
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	9236835.9418	8440954.13474	7022974.07591	8377623.69435	7576010.69107	7241662.24813	0.331004361429532	-1.59507786827	1.36735140723591e-07	1	1.19104646946485
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	21209.9702058	25597.806099	24007.803185	20442.2986363	19853.5697562	19930.708734	1.00070321009879	0.00101416117981	0.949317934244541	0.555555555555556	0.00963659908674453
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	136419.422525	79536.3963423	94718.1831038	93117.0044317	93115.3307662	81397.7742419	0.698075016921782	-0.518546014433	0.0583884041488705	0.888888888888889	0.433006181850922
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	118083.129633	100644.070694	100539.700749	92935.6326146	78526.1618829	99988.7679291	0.72651677800704	-0.460931979386	0.00222355505759644	0.944444444444444	0.347505499115698
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	5420.2092918	4475.84547545	4637.00790698	4260.75313272	4197.2685497	4053.71558568	19.1790437513221	4.26145888565	3.57375369807813e-13	1	3.19303461646342
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	8276032.80457	7449171.59772	8136244.74994	7649005.30218	7914726.20353	7340289.68021	0.430001046430307	-1.21758792419	1.28782433260222e-06	1	0.917650286098884
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	76337.7931533	102086.687816	103203.50928	89812.8685558	97133.690391	96699.9957143	0.862195266616955	-0.21391345263	0.058679605945791	0.861111111111111	0.162441612186111
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	8551886.82879	6935783.69919	6964712.99379	6741436.5275	6998888.79938	6588022.79329	0.799981499584237	-0.321961458346	0.00106004041128263	1	0.238896577529887
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	9028146.56734	7097071.00624	6327261.05992	7808184.54475	8432150.95329	2532443.09967	0.415118821039257	-1.26840375123	0.00583357894767954	0.888888888888889	0.892044028525507
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	88142.5912976	74779.1287495	74779.0020661	57916.7181292	62441.4656074	42972.4508178	0.773616989507258	-0.370308616504	0.0792946636471471	0.833333333333333	0.260860149956321
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	5067542.22855	732554.872483	368145.217307	291544.142342	204762.218274	204588.838096	5.15007100766159	2.36459232389	0.00435864859527876	1	2.65824529782882
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	48180.8251332	42625.1908362	56698.6006412	73939.358108	73815.1045441	91364.3640137	0.925344851905255	-0.111936974214	0.687007553484743	0.527777777777778	0.0682854751545639
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	61249.6211299	82716.4709014	67310.5752569	68012.5572165	71452.379126	74081.3539315	78.9574846561555	6.30300412556	4.035582801546e-15	1	4.7241234219702
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	33254.2993166	59767.3057455	41354.7053975	34414.5332834	60266.0621565	75883.1686366	0.903774276041484	-0.145965600454	0.649160881965226	0.5	0.0887838453599163
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	71291.5570322	82421.6079307	84932.7509047	94537.3415398	74235.0338025	67747.8280132	0.965266009508875	-0.0510015175695	0.657937618838291	0.527777777777778	0.0694337136337109
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	46223.1950859	58481.0977883	59957.4923819	58398.9103233	59687.3994364	67067.0878575	1.21040815010239	0.275493606871	0.0194330616925867	0.888888888888889	0.207041572836638
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	74890.1430494	71610.7253116	71118.723606	80643.8942236	72355.7353213	82073.3591637	0.935924269363747	-0.0955362965247	0.306285157348386	0.416666666666667	0.0797903331222868
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	75653.6351003	70604.7033201	51521.6628489	62693.7336242	62675.5033697	59708.2266972	1.28423440768265	0.360908557551	0.0037266477495821	0.972222222222222	0.276742756747373
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	34235.968373	22804.4832366	21657.8039116	23654.9655881	11769.509737	26708.231213	3.14591201344096	1.65347832125	0.000278794458436601	1	1.28711378283618
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	11036.6465881	10286.2617559	9294.26642007	9525.00674154	10394.0957798	8446.11578334	1.62947319270301	0.704405617758	0.000291442263569702	1	0.519767407823567
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	8376994.08395	7394697.91941	7581855.99261	7564387.77132	7242426.68282	7523123.49816	0.52604327931678	-0.926746595204	1.16809346592936e-09	1	0.694588071445559
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	86949.69239	95312.8291954	90889.4237257	91106.6190991	71539.2302592	61031.939372	0.831682405295751	-0.265895383563	0.100124300919504	0.805555555555556	0.201788746660648
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	55110.2729285	66536.8425944	59706.1365219	53759.1617178	78293.8085579	85909.0390259	0.950358618193147	-0.0734560771697	0.658283135580974	0.444444444444444	0.0559769375612732
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	71237.8387498	60373.5501566	67108.058448	60368.7381517	70486.2691324	65905.7751158	0.843468832714445	-0.245593334874	0.00112377036509576	1	0.182604973840616
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	66145.0779814	63515.3608351	63038.8136374	73906.9412814	71923.9199289	64785.2285676	0.913513142332799	-0.130502610433	0.238701142197743	0.722222222222222	0.11106121615505
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	87170.1782222	72690.963069	76255.8519771	91935.6225943	77003.0450485	60795.6224152	0.816580174106014	-0.292333554346	0.0922268380170755	0.805555555555556	0.232836537566615
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	80620.518015	53679.515377	52712.141478	62759.7820374	41778.094915	75206.8192696	0.907048489912413	-0.140748417026	0.500167484342726	0.611111111111111	0.102995864999307
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	56565.939441	66515.448859	91723.5920192	83899.7092098	76197.4328513	97672.8451332	0.477089761695977	-1.06766736834	5.93058649014596e-05	1	0.794660656056295
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	63839.0925665	66916.4445456	76786.6804852	99324.0070674	76674.1607137	76727.8740996	0.819669403940579	-0.28688594792	0.0396723848844372	0.861111111111111	0.213510229208499
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	95464.2106327	84952.0250653	78392.3401265	65661.8687843	103088.099183	86821.6163287	0.624433397512369	-0.679380393675	0.000525982937437556	1	0.510168884269437
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	78424.5264697	48092.5939048	71885.0781199	94435.0407972	102558.529029	70062.8637403	0.139555325417106	-2.84109091634	1.63899970317898e-07	1	2.11281660988229
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	75267.2532727	91173.411917	94832.491651	85246.6600522	81708.4202749	72422.2760498	0.896775931086805	-0.15718053727	0.0838249687720892	0.777777777777778	0.1162329733216
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	7009075.20062	6373575.803	7098344.80773	6286348.97306	7046888.05147	7360986.46607	0.562829230395683	-0.82923083836	5.03501645492196e-05	1	0.628902270069074
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	81492.386071	81970.3439893	89452.6623914	64223.6409955	83652.7281557	94718.7187116	0.791959532136896	-0.336501382104	0.00792949209704006	0.861111111111111	0.249316421701201
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	56552.0728462	46962.2073602	41500.8580511	61981.6888072	41456.3926913	71960.3859227	1.20717853323703	0.271639056348	0.171051057381443	0.722222222222222	0.206486164724513
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	71328.7454208	56219.1806751	64284.1446523	56191.7439001	64318.8212478	55743.2763867	0.884252148837833	-0.177470275036	0.19364058876136	0.833333333333333	0.15186737646388
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	77954.1280169	69213.6736291	71428.3874893	75424.761698	69884.584017	66640.7967201	0.903575821412819	-0.1462824284	0.192651501909336	0.638888888888889	0.122816163487468
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	71903.648468	59652.4657724	62774.9434155	81092.9786299	65672.8452774	73053.9446349	0.859424951171649	-0.218556432263	0.154604608679595	0.777777777777778	0.183185035317754
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	38633.9624573	62560.6370734	90353.3607437	86491.5184172	71033.2868015	94531.5541682	0.220534036590525	-2.18092676051	9.07151090256361e-05	1	1.59084653343747
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	49180.0619448	39369.1911105	55717.8945206	54108.2326349	52395.0291035	56784.1406473	0.924236720248784	-0.113665685465	0.398338265165624	0.638888888888889	0.0960513072574252
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	46237.1915429	30501.3930771	62113.9884467	50265.0294888	43705.7740157	47864.8442825	0.835473360983786	-0.259334266109	0.193440943306934	0.722222222222222	0.189258203893639
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	89676.3340149	80525.9155295	65943.5386778	79581.0262699	84445.8656522	78699.5384124	0.881032639548175	-0.18273262734	0.0560742735922559	0.833333333333333	0.13681050409223
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	5481311.57942	5053069.88165	4730477.48077	5488674.54615	5561514.63647	5858240.66158	0.85818275251022	-0.220643188345	0.00549619701854984	0.944444444444444	0.165151720105686
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	79597.3858255	68720.4772296	68529.2164513	76848.9307812	81546.7647296	71587.8483244	0.861328828680281	-0.215363975803	0.0077964793652663	0.944444444444444	0.161675099966834
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	32354.4977536	45101.954256	52842.080259	61941.2905579	55605.8578034	61327.9891798	0.935159566169593	-0.0967155419935	0.661382060682371	0.638888888888889	0.0666027730623651
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	85527.3182359	92907.0675064	62520.2008593	70412.0488574	65398.8317352	68291.2990932	0.797895656925896	-0.32572800142	0.0576280586111101	0.805555555555556	0.251429623400642
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	7838926.96183	5939576.89755	6137024.27494	6237582.84547	6451125.32367	6108425.46322	0.787331298013041	-0.344957265474	0.00119286077003802	1	0.256485071340344
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	55350.7284794	61088.2522807	59815.9137258	90894.6868436	62608.7995218	72327.8068652	0.673920142105593	-0.569350449198	0.00923181325948138	0.972222222222222	0.439225840884318
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	83294.8258801	76799.5811633	53291.283083	82428.0615406	89239.0275746	83442.8978706	0.736280942289867	-0.441671735248	0.0102082813362017	0.861111111111111	0.318456321282439
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	90489.7402897	87759.5601786	84703.1006075	61326.7514955	93873.8536506	65909.5851016	0.789266421566488	-0.341415722161	0.0669644245164262	0.805555555555556	0.265504374124001
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	71342.1337418	74871.4256086	69893.9297143	79991.523994	65751.3216458	68234.4078495	0.788249983363998	-0.343274860427	0.00111179480886776	0.972222222222222	0.259746941349657
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	80010.0954399	63909.1803809	68907.9903045	81360.745486	71762.1481509	66818.6147687	0.800021875313648	-0.321888646169	0.005146707449232	0.944444444444444	0.243209772038534
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	80578.2570269	62613.0414942	72060.1754	65290.1906006	85157.8797038	86904.9658318	0.845892631925012	-0.241453539367	0.0480505150001385	0.861111111111111	0.178460267897454
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	53169.4378099	48470.0469525	59472.7191238	57803.902767	57203.3870229	53041.9641843	0.823749159895553	-0.279723006105	0.00658922733435737	0.916666666666667	0.213038591284679
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	72618.1017668	65792.0218257	62836.7268416	64055.5926294	48892.3047755	67203.3738329	0.623182616305243	-0.682273104941	6.53657556090124e-05	1	0.508398991121911
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	75413.8371652	67177.3704275	71976.2081023	57562.2380152	57186.8468721	80925.6370591	0.780652953353715	-0.357246767712	0.0168847140101307	0.833333333333333	0.27006475380007
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	49545.4535965	56500.4538423	82022.26976	37551.8998731	40337.7872773	82746.7713486	0.0976333751065323	-3.35648178512	2.58702008965534e-07	1	2.4872199378623
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	66346.049733	55109.3453794	74426.1346708	63812.8741853	84723.5055045	49999.0646078	0.828213850175171	-0.271924765867	0.174540742917685	0.722222222222222	0.219925190341598
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	71333.1784126	67782.5319216	68510.1005326	69954.707805	69136.1123472	60733.4405465	0.0762861824140661	-3.71243442194	1.60951859605321e-06	1	2.81714662811297
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	66983.8898144	67381.3395387	70015.389179	42933.9495612	57071.3322219	37606.692784	0.885788928198307	-0.174965130328	0.445474452265458	0.666666666666667	0.127510949308739
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	48500.7938448	38558.8514022	42717.8403516	48710.0852803	51255.4389244	48389.7690451	1.24190993872741	0.312560555473	0.00866451431869645	0.888888888888889	0.232644809445474
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	23033.1899273	25026.8695394	23590.2200019	27279.222079	25795.2898801	28087.1318948	0.832723291387719	-0.264090917979	0.0884286472337104	0.805555555555556	0.220864101336552
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	74076.4192938	68731.1636628	53480.6125111	66176.4507715	48192.1200763	56863.5208755	0.986020873434043	-0.0203099070255	0.942672434537997	0.416666666666667	0.0292705215873328
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	83951.3371568	35329.256081	38499.5566982	37232.7371349	50887.4624098	44362.3347133	0.824208045586403	-0.278919548193	0.339600897727772	0.638888888888889	0.198535098399722
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	82683.9191885	59043.4655285	61388.052396	46197.4628936	56162.6186122	67837.7794063	0.845371042275277	-0.242343400405	0.131822092126648	0.805555555555556	0.17540332632513
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	53067.7027007	46921.6055747	40344.3511132	49273.191079	47588.3795029	66485.6132532	0.850812486190554	-0.233086889006	0.0917676582464942	0.777777777777778	0.167712863844639
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	61606.7000483	60809.0467475	46696.8809389	55158.1798634	65448.6027677	47676.2215191	0.808165857239135	-0.307276691934	0.0471084977327512	0.805555555555556	0.237365290446554
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	60101.5055423	61218.5807533	54340.0632531	79770.260204	62918.3656202	72176.5667433	0.449364464677644	-1.15404205284	9.66447869805991e-07	1	0.861888388784757
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	64426.9929916	80345.9119703	55421.3264654	50424.9306366	46439.365081	38253.749145	0.549846480520741	-0.862899226628	0.00186205046615145	1	0.621929535636471
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	51801.5832409	52103.0674583	39845.6334751	42436.7154521	31224.0405291	57592.0400767	1.10985138498992	0.150366504961	0.277715497521191	0.611111111111111	0.130529074135846
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	6277674.76744	5808127.301	4717676.48852	5647769.93231	5596298.43704	6324542.47906	0.00509129921385459	-7.61775042989	3.30328109472619e-10	1	5.72806803298811
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	39041.9590668	45210.767287	39871.1467187	40579.6429586	49478.0112099	48889.3028254	0.785824474537223	-0.347720993592	0.00300350523143041	1	0.261483001279829
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	79303.6311238	77193.7857366	63687.6512686	60755.0853036	80497.1687953	61977.5676627	0.575925285278244	-0.796046431744	7.37725177186609e-05	1	0.589403749018721
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	43621.5022504	48547.9692832	50380.9541346	40288.5790033	61658.4325462	73982.3984642	0.920956157173342	-0.118795617544	0.547855350383147	0.388888888888889	0.0890510916420053
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	6622905.00377	6345638.32837	5725107.48358	5855571.71155	5989974.04866	5855730.25341	0.469883678547022	-1.08962443842	3.61274271287434e-10	1	0.816076569159523
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	70401.9233064	51950.5408806	58497.1227976	59794.0074683	65560.2764646	49103.0250406	0.830345161547024	-0.268216927897	0.0761568024918119	0.833333333333333	0.20976568510516
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	37828.8857524	59727.2868322	75381.7676407	53713.2621916	49825.9115184	50287.3329128	0.606450640433106	-0.721537867019	0.00269081647060194	1	0.5195493086689
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	63619.3959703	62957.375634	56702.1517368	52999.3877495	62450.9948219	62200.3728611	0.867534751340883	-0.20500654517	0.0510867355674451	0.888888888888889	0.161084193078227
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	56901.7959883	45902.5824722	54965.5393652	58746.7903215	50792.38355	51154.1200284	0.809813401312779	-0.30433857703	0.00597781447540817	0.916666666666667	0.23109548283378
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	68676.2172511	61435.3825353	74537.5325619	63624.5960983	58919.3878665	59727.4281184	0.765402682135764	-0.385709138358	0.000561732247024593	1	0.289892013884418
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	53710.0097286	64447.15693	43448.3555703	56155.1602153	55493.0648657	63315.262838	0.954659235948092	-0.0669422374862	0.587584133514274	0.611111111111111	0.056266803145401
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	12924.526949	11021.4565681	10968.6174974	10319.4220937	10802.2903821	9949.03497908	2.12442923486947	1.08707528801	0.000325806174202158	1	0.793394759540863
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	4490082.6359	5008246.97008	1437416.87793	5837911.08413	6188770.97231	4597600.84974	0.851424779279721	-0.232049016955	0.726589070542907	0.777777777777778	0.100222129464139
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	3894508.5239	4569312.88138	5945261.40514	7209430.13545	6696683.12853	6250916.78957	0.38633220460868	-1.37208614941	0.000161849547827781	1	1.04422220061441
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	68292.8958952	75345.2666545	53541.5008943	64556.7389871	66786.8812311	64340.3588331	0.24077767468577	-2.05422646572	3.22199687817642e-06	1	1.56357286409768
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	8680.40447073	5276.13710753	7006.06867423	4419.62719263	5122.2352018	6491.62712577	6.85455405159216	2.77706280919	7.38948463730301e-07	1	2.10417413565281
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	40683.36297	54614.6414845	37244.358119	43350.2793378	51345.9373457	45202.5690894	0.744854372463158	-0.4249697051	0.00268719196588934	1	0.311949519716612
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	345889.305018	291780.446104	310866.81088	336844.658812	283478.865866	312147.380182	13.6785716213043	3.7738456802	6.66257129811417e-13	1	2.82610729994009
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	62520.3976505	57195.4114042	55500.4590978	50168.9097806	52960.860622	42522.5801033	0.964957829522835	-0.0514621996234	0.634579258263665	0.638888888888889	0.0371118376883208
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	70011.8507691	74063.4643906	52593.7498356	46090.3665068	51698.3841589	46502.1862829	0.872999973731157	-0.195946484444	0.23191991292662	0.638888888888889	0.136367836202979
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	75437.1322155	54792.2434703	62212.347749	42187.3442779	66128.1471097	71453.7479729	0.0752314207175297	-3.73252085439	1.59114895470126e-09	1	2.7882157873428
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	61879.2733117	52922.11733	69493.434018	52908.6257975	56985.7590472	62390.1103628	0.831460645955065	-0.266280114272	0.00704578001808595	1	0.195349344662351
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	8683.46910351	6853.90938771	6673.28979507	6553.54837735	6822.02889255	6133.62429548	7.69183041724073	2.94332695575	2.82144749940983e-10	1	2.20224486296311
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	40172.6299883	33402.5779934	38461.9854822	29761.3509356	47409.5772255	40902.763531	0.889952794485004	-0.168199281245	0.248732628612397	0.694444444444444	0.128068082810088
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	9917.76181018	8314.31215524	10323.9120709	14560.7593197	7376.99284866	8463.4211217	5.12346798979752	2.35712067702	4.79838983749517e-07	1	1.78528288248341
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	46532.2192709	47358.1659277	51621.9717033	55111.0349675	37488.9117664	48886.2802351	1.03335425279243	0.0473349213213	0.598066603212961	0.583333333333333	0.0404679617213387
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	59079.6184418	54099.6682375	52577.8954915	49162.0940835	39820.7730097	23772.2687836	0.842780863657828	-0.246770538468	0.382429109011411	0.638888888888889	0.185090407477627
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	59716.4223021	53240.9518319	46827.7032126	56561.3369565	50558.7635537	57837.6559172	0.812520562480617	-0.299523771073	0.0704573440621326	0.777777777777778	0.247685962792627
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	44024.7508594	31614.7968777	33200.5576824	35318.3468925	31991.5069663	42936.0963739	0.861622386346543	-0.214872360962	0.0935531535696536	0.75	0.158539062483706
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	67559.5322388	51115.5711311	62338.2001492	54625.2387794	52722.0468512	64889.5360584	0.849567255476286	-0.235199932879	0.0200467492732823	0.916666666666667	0.171665928319669
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	57811.1521003	53827.4657877	53795.585969	45154.1262495	54336.5753499	50087.4892763	0.838095562754357	-0.254813340162	0.0762989711657353	0.888888888888889	0.2062629502871
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	6017046.06825	5586159.53879	5394445.01204	5426480.9674	5660553.31538	5291483.27634	0.369234927095955	-1.43738906638	4.76391384806032e-09	1	1.07902048948765
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	75526.1351928	61966.4475799	67973.3349006	52370.2483992	55034.6510609	67932.8644003	0.523312876844297	-0.934254335971	7.31902795779771e-06	1	0.699080958404037
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	4620.73815308	4200.7094737	3234.26131821	4767.39395096	3527.44970211	4153.98990703	12.8028651181891	3.67839479802	4.35917796972419e-10	1	2.76298815789038
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	38192.1591191	57517.4177061	67728.4423546	44287.0107029	50501.1067699	65033.8838339	0.240478863648548	-2.05601799777	4.28306969250942e-07	1	1.53605828094128
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	67040.7581842	45307.4078918	51049.5077347	55761.9406303	54074.3617344	50259.9813825	0.872642386208014	-0.19653754452	0.0619752592971592	0.833333333333333	0.140967803909611
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	48142.3779424	27732.927687	45711.1791086	51034.6412548	62739.9415772	43242.8713167	0.880108360046971	-0.184246933776	0.413330835083907	0.75	0.115109724338243
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	4748.99014364	4257.24713549	4052.43478296	4310.228424	4168.16419208	3873.56950129	8.38580662600088	3.06794956249	2.18358696489949e-08	1	2.28942420909877
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	47941.7160379	48529.765834	52345.7860358	57149.5642899	49632.7595939	64635.5296584	0.84429798657203	-0.244175821221	0.0177541189557849	0.944444444444444	0.17961761410358
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	62362.1462107	52098.1998686	46688.237712	45682.6709085	45682.583731	35161.5673582	0.774940882431961	-0.367841838533	0.0235133898894879	0.888888888888889	0.264751881085186
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	131176372.526	114963267.159	116451757.006	121861942.451	124392317.262	119536106.219	0.445446538339035	-1.16667580231	0.000678670932525244	1	0.905127081858718
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	59399.6492636	57830.6267904	60121.4655166	40879.1888019	57252.6032288	49354.2434468	0.790365983887962	-0.33940723796	0.0760887402027436	0.833333333333333	0.273308036289807
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	2331446.67408	2145564.8323	2330821.57072	2705657.32611	2891589.34056	3029978.62724	0.859986885442625	-0.217613435597	0.137501308301323	0.777777777777778	0.171626478703306
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	58549.6349124	44398.6404099	55308.2250252	49710.1965045	46255.576163	44161.5105114	0.814732952914283	-0.295600833874	0.00740880545100981	0.916666666666667	0.21818837718894
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	49547.0876503	36289.4841895	40505.067082	47128.4182928	50553.7531975	39228.2940515	0.79199695223644	-0.336433216352	0.0117241012548421	0.916666666666667	0.25013335823035
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	43589.5051304	38433.2028034	42196.0066496	41724.0600419	53683.3930199	41138.6142608	0.826909306166695	-0.274198988851	0.0202870864828771	0.916666666666667	0.206296381522918
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	60004.8692407	44102.470734	62255.1702221	48856.8606273	53761.171389	50481.2576146	0.759769971277656	-0.396365402028	0.00481669629215326	0.944444444444444	0.297566797330845
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	70674.7873896	54762.182935	58264.5904663	60132.4421042	58013.9930754	61529.2934347	0.719624554266814	-0.474683681346	3.4681445506066e-05	1	0.354074319134774
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	32493.3284609	29257.4192077	28604.8157997	37632.4477647	35533.0592497	38367.094434	1.1498215164355	0.20140993305	0.0523819710574938	0.777777777777778	0.154889410041324
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	5681458.707	4852168.84568	4613967.28021	4666425.30898	4742521.17008	4353692.09344	0.865029041511214	-0.209179525906	0.00981546085063046	0.972222222222222	0.154366007169819
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	55061.3432203	45725.5800957	44877.7335325	41938.9073199	46736.5254118	48508.8816073	0.768197866955164	-0.380450136925	0.00268995687858541	0.972222222222222	0.289922110776734
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	8455.11253752	6020.80670668	6387.46199447	6794.5547545	7647.24408896	6357.00211532	5.59783898312159	2.48486998966	3.06664329005905e-09	1	1.85778296407456
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	47728.5614228	26617.0639705	41216.2541111	33179.8726808	43425.3346009	32267.6135442	1.06661128905779	0.0930345027581	0.588423101548894	0.611111111111111	0.0742575955486295
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	10726.428838	13298.2916038	6553.22302748	10698.211084	7737.09082408	7390.21893972	4.36036040408647	2.12444738539	1.8636414663645e-05	1	1.62338375403026
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	2227828.60951	1557944.16366	1595841.75544	1956184.22827	2071944.10278	1951279.85011	0.554207856884697	-0.851500931148	0.00769258035384638	0.861111111111111	0.710116480727124
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	6182.07051978	5457.56544622	5206.09317147	5335.34012413	5822.15191788	4731.00982023	1.66816614223514	0.738262982213	0.00661382400690114	0.944444444444444	0.523992090566747
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	57172.9119756	40377.9559831	37494.6436067	50657.5132322	43968.1282526	41348.201052	0.687851196789443	-0.539831595182	0.0114552808199781	0.861111111111111	0.423299392674671
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	36784.3932608	42636.2133143	59404.4353236	49101.2985333	47265.3600423	48412.1150553	0.771534499831024	-0.374197425295	0.0757640414324344	0.805555555555556	0.310411878931297
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	5898459.95263	5151958.32051	4623940.92713	4797743.29065	5290614.7221	4714194.42355	0.588132300849736	-0.76578736787	9.43904275138184e-07	1	0.572827498959499
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	41088.4560235	59931.572511	48247.0161327	51153.2876824	52186.1233034	52196.774404	0.216737509951932	-2.205979238	8.47188257123678e-10	1	1.65070800251019
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	331831.90741	4126521.49301	3467350.45881	3773763.85064	4305700.71329	3729397.93849	0.976763682397343	-0.0339185352247	0.613631589767146	0.805555555555556	0.277254499245871
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	9247.07767541	13717.2754351	17101.7961182	20606.0337322	21937.9758449	12025.3479333	2.26524901354394	1.17966965109	0.000648872247030843	1	0.917628931028342
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	6193.20895658	58393.1307736	5828.92451513	5313.819183	5744.67506712	5438.4692263	0.411734834370297	-1.28021258345	0.346214742477708	0.861111111111111	0.466343318006628
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	117976812.211	107983706.882	108097700.88	111252176.674	116911323.358	110251717.023	0.448503785851161	-1.1568079318	0.0105573679174762	1	0.967622238881881
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	46612.8584897	42795.0789184	37720.315871	40533.8796059	54208.5346458	45854.8046537	0.793135736274905	-0.334360306773	0.0204958098855912	0.916666666666667	0.254718117972521
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	60518.0244854	48327.4750182	50623.2393162	49557.2797854	51437.6141489	55850.824196	0.688090605080171	-0.53932954901	0.000901036959079392	1	0.412212899995842
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	51703.4181438	54055.5906334	55080.6784147	52835.572144	52985.7691266	55504.3525636	0.119118875472443	-3.06952605538	1.77897602906424e-06	1	2.32287952676673
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	59514.7778184	38357.1553554	52366.8939049	55794.9914067	58695.0387534	52412.0370731	0.437877990160821	-1.19139916002	3.46784629547839e-06	1	0.891773108719756
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	23917.9007742	18691.6866705	23502.4539026	56319.5262636	15613.5026504	24331.1103024	0.410878472519416	-1.28321635066	0.00419260557263331	1	0.891897630746809
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	34365.4489147	40023.7496312	38507.2740501	44286.4265616	54976.4855381	40496.0097631	0.687734213594219	-0.540076975912	0.206295688897246	0.916666666666667	0.684026098840545
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	46166.3506435	42132.3781883	37111.7988916	34205.7818959	33506.2584357	34823.8157842	0.88507275892966	-0.176132035587	0.232979815289436	0.75	0.153214564108783
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	5337188.01507	4744537.54564	4721733.10444	4393326.94784	3778461.65051	3810250.9147	0.745910079339157	-0.422926373134	0.00214054862077468	1	0.313530728681964
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	36676.5636138	32861.935219	41167.851538	42972.1915274	34152.1052861	29260.9337221	0.82019787528412	-0.285956088507	0.0536950997243158	0.805555555555556	0.218659511382746
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	48228.2139077	48222.2032606	51135.1736574	38929.177226	43928.3865498	54188.9723066	0.465178288604961	-1.10414433181	2.58322106303619e-06	1	0.830931593723017
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	5317221.42963	4729984.08483	4704486.75346	4312865.14654	3762548.82034	3796834.64701	0.747096474500125	-0.420633540901	0.00225794874358346	1	0.311757178373081
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	10966.5733419	5838.9634334	7355.78468371	8231.11214693	5691.18482881	5210.60683474	5.22933542342302	2.38662761143	3.22377808492084e-06	1	1.81818694508838
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	37208.0840906	39562.4922754	26752.6872996	42583.3271037	39800.8328184	37252.3972985	0.158280787699334	-2.65944194474	3.50099289137613e-09	1	1.98745133729164
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	9251.07790771	7610.46529497	7321.57167876	7222.64979851	7292.57825492	6771.85793827	0.790284050609221	-0.339556802674	0.00176174246274795	1	0.250999806012749
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	35529.9278101	32020.6797489	23496.7910023	35581.3419579	24064.3987392	29404.4355464	1.04298910229575	0.0607240838922	0.956267689936002	0.555555555555556	0.0283449768305954
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	47034.0834506	51330.6142781	36640.6089129	47625.1625476	49438.6423629	42763.4938671	0.726241543040206	-0.461478636212	0.00311307549118522	0.944444444444444	0.350892553492826
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	31575.86259	31069.8177376	31644.8103	30294.4231517	32454.5316815	31696.6473884	0.852046019677267	-0.230996741235	0.117426695468471	0.833333333333333	0.198085998491646
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	45838.5336286	51825.4657418	43118.1824942	52852.349321	53834.7117841	39328.6003072	0.704245341714423	-0.505849979074	0.00133267402595921	0.972222222222222	0.381986281418631
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	62269.8223844	39074.7935305	38589.0653851	31630.3043433	25221.1866167	31348.5708644	0.837420245709224	-0.255976297383	0.333130389805586	0.611111111111111	0.160689941971247
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	29548.900608	39967.4243524	36643.8255551	37054.8872918	41749.1351742	43961.3753441	0.915690084279066	-0.12706869474	0.301077545455544	0.694444444444445	0.0960038980919424
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	43328.4174829	36348.7330299	45192.0154449	35430.7457494	36489.0361141	46170.0262594	0.497713895105946	-1.00661143035	0.000250128572147043	1	0.772182587811687
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	36505.709052	32904.2942513	35500.7900239	44475.5052362	38723.2512924	42796.6129039	0.867907854992412	-0.204386213741	0.109717535241503	0.805555555555556	0.160318333322755
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	47297.0175773	47247.1674525	27528.0968608	33629.2389705	40606.0336773	50985.0600463	0.875651649669191	-0.191571041552	0.328980663663227	0.694444444444444	0.130704136830264
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	43171.936077	52911.9563274	44303.5351279	41389.1203024	37865.1336094	41113.5076419	0.800951836115975	-0.320212603671	0.0224559831318952	0.861111111111111	0.247081880728111
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	45196.3959749	43614.1307585	24798.6450421	38352.35841	35091.7538154	37146.1972258	0.802331884002494	-0.317728964988	0.178873214114732	0.75	0.270557040218173
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	41441.2579919	39820.3401641	37633.7223324	37925.551862	40643.2676876	41492.5790638	0.883110698150737	-0.179333803488	0.038147568258202	0.833333333333333	0.13955172395239
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	34886.4777602	30508.1340272	28169.2332	33475.5581209	32542.9510511	40303.8309469	0.576125078708456	-0.795546035229	0.000476578982060371	1	0.608301743068522
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	42404.0313008	39753.984661	38692.1828379	38026.091262	35810.6369757	40170.5156379	0.762562091944448	-0.391073280481	0.000751193466336835	1	0.297650647399224
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	40341.0205988	43786.2739365	29216.5105748	47821.0248733	35030.602184	43292.0261665	0.745653500380075	-0.423422718313	0.0107987472758736	0.861111111111111	0.310070695699991
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	4735654.51128	4073921.75865	4204099.53238	3766805.88714	4420951.43213	4521197.42744	0.539901169126697	-0.889232754019	1.82102251334692e-07	1	0.66455666273909
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	118024409.095	107315097.052	107280578.476	111103029.849	116070076.12	109655013.589	0.447196132961703	-1.16102038207	0.0105812036649682	1	0.971594760218117
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	35978.4891477	36202.1697757	37290.1694284	30155.3087235	35343.2100164	36254.9816593	0.923265088261178	-0.11518316033	0.185252744199896	0.638888888888889	0.0912106140965257
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	44985.0714687	38927.2933798	41192.8183754	39918.3700702	40392.7139087	39856.676261	0.920642834509903	-0.119286526867	0.212362199913649	0.722222222222222	0.0989250705050279
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	36489.427897	36691.2260176	34995.3968626	50535.1925484	40085.5323679	45911.1629857	0.857882431032238	-0.221148148548	0.0712459534957594	0.833333333333333	0.160996338390549
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	50428.2942842	29168.3563481	28754.4658017	35612.1982937	39548.2300043	33242.3529661	0.834377933371232	-0.261227091197	0.13829261689157	0.777777777777778	0.185728305151684
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	44678.3666357	49854.187255	40869.0209794	47955.1025337	40742.9703732	40982.2653493	0.715039729057978	-0.483904691706	0.00313190490764604	1	0.37260288199615
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	45708.3229189	28235.3333515	33806.7016778	33755.1479863	40311.2530519	31126.8777104	0.911486712346623	-0.133706470078	0.409469427437908	0.583333333333333	0.108833747348009
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	10941.8297399	8822.18419768	9318.20285433	8259.49406447	15559.0505262	10901.404609	1.7973684223077	0.845886160967	0.000577474148043622	0.972222222222222	0.644942603228354
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	31909.0603455	32624.9179666	36127.7750852	37284.4928068	34518.6612006	44800.0144598	0.879470845051408	-0.185292342542	0.141254361507545	0.75	0.14401079735738
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	48868.6511933	42229.424823	42900.7176253	34178.7619011	42371.3766639	38542.3292372	0.697444809492028	-0.519849037404	0.00832615462039427	0.972222222222222	0.406951092286068
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	5273166.95877	3393112.06353	2356563.47172	2168329.46788	2039742.19793	1817626.50051	0.347265848194888	-1.52588755881	0.000812841154104404	1	1.0805403704692
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	3707062.08116	2944924.41447	3038543.45654	2962593.2496	2828124.69102	2999141.03342	0.956276242471607	-0.0645006607028	0.384172709810444	0.527777777777778	0.0462362923768628
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	46020.4329486	36613.9072751	37708.3669786	46533.4445485	41369.986034	33546.6652231	0.676963263171452	-0.562850549829	0.000308050392516717	0.972222222222222	0.420519602411429
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	4791066.00257	3726650.32741	3850268.07987	4020736.82616	3957449.14316	4409352.05185	0.520415337124807	-0.942264614638	2.12991717699984e-07	1	0.704152152537915
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	23420.5235984	23196.3913871	22253.1554461	18652.9529034	24239.7952318	22294.3636077	0.837578272164058	-0.255704077461	0.0104540307265002	0.916666666666667	0.192902115732645
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	7048.42428871	5380.72353359	5658.4717831	8503.14070103	5624.68451937	5025.96674267	5.1473238565075	2.3638225561	3.61356576784496e-08	1	1.77879311019536
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	6651.92089535	3764.08061555	5240.17859563	3448.03544104	3496.64084278	3202.49012622	7.63966550867775	2.9335094734	1.34065364759611e-06	1	2.23203210274138
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	35164.6006561	39129.7603492	35370.4572872	41477.2923029	36761.7419944	35888.6565356	0.826784292105243	-0.274417115313	0.000268486338076645	1	0.204722313281302
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	33599.2277322	23158.5257375	21466.1687844	22801.4460512	25080.2955726	17805.4422566	1.33480334044246	0.416627202087	0.0143633183161095	0.861111111111111	0.328645455310381
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	36355.6571777	44674.1711954	42266.4849727	45429.5084703	42406.6498358	42490.823232	0.142387844172599	-2.812102108	1.62973973872654e-08	1	2.11669646820401
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	47986465.6704	43146866.7801	44201815.911	44701418.4971	44069865.1186	56238010.0927	0.552998718128842	-0.854651958643	1.00372618646204e-06	1	0.639796170140429
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	40980.3455474	42956.6655035	33331.8992244	35954.796868	33730.5271965	37497.1276098	0.890903063319355	-0.166659630229	0.134393770789905	0.666666666666667	0.1294999270784
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	5105.79087234	4236.9874769	4001.10466502	3890.35324447	3903.93929748	3636.15330448	8.29163309454344	3.05165627848	2.91958851004403e-11	1	2.28925731343192
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	37603.4583886	34202.6120853	39273.9043499	45031.8940238	42391.0898043	31502.8782078	0.357487855950176	-1.48403386127	1.55705701154026e-07	1	1.1129961941676
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	23327.9357862	32999.1622316	44017.3336878	38963.1555376	32319.511035	28171.1570931	0.88493523691998	-0.176356217989	0.354137858198497	0.694444444444444	0.12344326483251
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	41511.8672565	44389.225835	28340.6451471	40093.7183468	40372.8065078	38276.3537135	0.683840935578963	-0.54826730799	0.00153392687483422	0.944444444444444	0.410310371568939
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	41687.8097569	32551.3959635	39529.6811013	34231.1086501	33686.9052577	28706.9173336	0.854097194492219	-0.227527839991	0.0523866735807772	0.805555555555556	0.168675196249783
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	19974.7681344	14728.5113014	9933.88433919	19573.8823347	10354.6097287	24296.1327795	1.00819705695385	0.011777648069	0.905403287647136	0.5	0.0587540146874872
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	32617.4667623	29112.6802695	43249.0382171	20930.1320852	32428.810859	28250.8989967	0.852892823135419	-0.229563634992	0.259662569635956	0.694444444444445	0.169498990426217
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	40945.1167509	43815.5397305	29726.35704	42182.516212	39401.2725405	35836.6576334	0.786645303212851	-0.346214820838	0.0217080272768711	0.888888888888889	0.26387216443227
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	20044.6225003	32033.3398896	33399.4222209	31519.3300238	31496.8562661	23636.9896233	0.942593627102479	-0.085292167596	0.631121543872243	0.583333333333333	0.0589267721157248
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	50474.5184658	31331.9173189	35957.0493648	28720.4874207	32360.3805721	30494.3340645	0.535969238035593	-0.899777895337	0.000212328430601664	1	0.665523415959019
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	32666.3316538	42660.1982273	38520.9983518	31747.1053529	32385.6785451	34514.6821706	0.822787731612772	-0.281407812538	0.0991161036123306	0.916666666666667	0.22956676905984
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	36393.2836162	32018.3368312	35580.2098398	27258.0401581	28256.1256045	30407.4684118	0.682092438896518	-0.551960824699	0.000166761204748643	1	0.413057113592248
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	29763.495221	25976.3028535	28699.6578946	29542.7871766	18743.8135158	29697.9763903	0.924878551343392	-0.112664161559	0.433282613823146	0.777777777777778	0.0775850812040037
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	26027.4912641	22272.5137146	22158.3753431	21671.8859139	20923.750799	21072.1029072	1.3387180885735	0.420852185429	0.0665131785296402	0.722222222222222	0.28593831751799
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	48490.5190273	32300.331315	27033.4303257	35161.7311906	19673.6096138	27474.2335001	0.786746194585575	-0.346029799522	0.166087946104661	0.722222222222222	0.230909074332612
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	32202.7988356	41982.5157983	39933.2565032	32794.8899266	20092.2846705	30893.3597394	0.163783020705335	-2.61014229355	7.42960956930312e-06	1	1.92907624191913
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	29780.0834148	32629.0547008	35082.829266	33346.3404776	26928.1159275	31633.9938581	0.755435142322815	-0.404620196368	0.00303033781440387	1	0.308234441225536
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	38924.6258562	34574.0820014	29938.6644968	35345.3262084	31816.5196008	28912.2651521	0.756873767785862	-0.401875388831	0.00106869627609758	1	0.300540197691908
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	2561165.00662	2244118.32296	1988860.90193	2116542.29393	1930823.72541	2122195.25329	1.31905382593419	0.399503437087	0.0033892489427368	0.972222222222222	0.295282225827691
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	4236.82810658	3669.1995347	3671.69123574	3723.61752137	3602.65127685	3473.06304546	3.86477632521962	1.95038492027	1.81960513542536e-07	1	1.45305213746745
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	32737.8219488	16940.6904712	26292.7307727	25552.6389687	33133.4204759	29361.8877375	0.92364245243754	-0.114593611128	0.59989594268623	0.666666666666667	0.0670950352666528
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	4936.19466541	5238.08666712	3749.82213195	3848.03239136	3817.14565834	4250.13379612	6.00082633557856	2.58516117875	1.38748024191033e-09	1	1.93592251868281
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	33988.1417954	15441.4115982	29095.5236549	30163.1084042	27676.0798742	32710.7767909	0.720036301111667	-0.473858452064	0.0589110486583929	0.861111111111111	0.34347842660226
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	31052.4292539	34394.2156772	35829.4594042	30059.3395464	24155.2585515	35309.5793861	0.745290314432418	-0.424125583935	0.00353744340613987	0.916666666666667	0.31348709674055
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	4011350.63283	3587965.32717	3448299.29358	3489293.72833	3398709.56891	3524082.92544	0.584640052791757	-0.774379425537	0.0357321975966053	1	0.68115456448522
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	34363.7439776	21857.7449354	27467.4730954	22440.9456335	31449.7016799	23998.0522646	0.860965540996597	-0.215972598065	0.137716123112093	0.694444444444444	0.148204293960069
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	28216.0855879	23884.4687187	14653.8176824	26160.6836361	24763.1767257	20376.3797646	0.908084267586128	-0.139101913244	0.479243555054627	0.666666666666667	0.0887742710398248
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	20862.3518158	17513.6939541	16074.2775459	18801.4197216	13502.7811639	13700.3693131	0.729239138392287	-0.455536101737	0.0712581574083886	0.777777777777778	0.392710715553188
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	4546.89137106	3854.89395971	3721.01043174	3630.40685799	3665.0601682	3500.10344481	2.38157045365928	1.25191322837	0.000162556049381677	1	0.915959896016129
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	15169.7750376	13407.6313267	16543.9243881	21381.4635676	17836.4058273	22749.5191191	1.34324835598658	0.425726072319	0.0162729318603431	0.888888888888889	0.327498057106854
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	30603.6168514	28347.1011789	22476.6972991	26357.6383287	28054.2755002	28303.5918877	0.89163780957867	-0.165470300031	0.175365613521535	0.75	0.133002360319724
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	24186.0891812	13975.3433291	18227.2799459	21701.7847057	19765.891805	20831.9560677	1.22436574139303	0.292034582929	0.0858293696558193	0.805555555555556	0.219621520125452
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	3577672.15781	3236059.44497	3590068.63042	3408324.93004	3308910.04788	3098518.32431	0.440260921623297	-1.18356930122	6.87056412117987e-07	1	0.891489163959855
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	32381.9776788	30144.153094	32671.9682627	30286.1112241	32084.3631354	32803.7510965	0.787040601388937	-0.345490032329	0.0113416446094861	1	0.269350914931839
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	5285.68737624	5969.35588294	4728.03505332	5611.41550683	6183.49333245	9969.23768559	0.612984114180568	-0.70607840872	0.0139858626869405	0.916666666666667	0.53839678353399
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	31452.9637703	23920.0766004	21429.110745	20488.003347	18176.4650601	23012.4072797	0.972609584986399	-0.0400672856013	0.782547263640742	0.472222222222222	0.0629237280109951
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	32110.7869266	20976.4462937	29184.7828752	25245.5311031	24994.3180978	22400.5430668	0.838117133717887	-0.254776208451	0.0928480271022137	0.777777777777778	0.192944604347737
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	2853238.6791	2772201.26908	2720291.69898	2706331.13775	2854485.53996	2984675.02364	0.819752166728731	-0.286740285003	0.00133194115636813	0.944444444444444	0.217789641944245
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	35399.5449933	34079.914604	26217.1720957	23021.3315098	20945.8068607	24366.0774051	0.537556406958065	-0.895511947127	0.000293360499874877	1	0.659056410633005
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	24961.9445554	27393.7423529	29361.3809683	28178.0447865	33452.8547248	29233.2656409	0.818444092651307	-0.28904422432	0.0475610555281312	0.861111111111111	0.229285784717696
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	16685.6810163	11797.4136985	15275.3718294	33688.6265415	21981.0987444	13694.4082362	0.883262796864107	-0.179085348605	0.635731685981401	0.555555555555556	0.118015973161448
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	15126.0364672	28181.0644429	13013.2101606	13663.0488169	30810.5680216	22190.6445403	0.917106394618023	-0.124838982568	0.782058377287863	0.527777777777778	0.0567578133231618
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	1678015.29793	1550772.28757	1297163.19051	1216037.33761	1173235.7675	1434981.16814	0.760641905539538	-0.394710672289	0.00387447777013395	0.944444444444444	0.290962119342175
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	32527.5791849	29435.7926037	27974.7833387	27516.3342943	23160.4711439	28030.2453085	0.749162789184737	-0.416648851996	0.0060166847815721	0.944444444444444	0.320017887896435
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	23991.9744229	26023.3468375	31117.0505516	21002.8417563	29698.810397	32545.1892179	0.734973699464377	-0.444235469879	0.00615857566821252	0.916666666666667	0.327610141721441
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	25356.124924	21431.9565316	32084.5945869	23498.3515249	18825.0940606	19753.7124442	0.854803387158889	-0.226335470198	0.240502185631632	0.638888888888889	0.178860878058179
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	2486598.452	2411822.81525	2340618.37723	2410660.39748	1570216.05236	2332563.70742	0.89694852489574	-0.156902902394	0.267051121058602	0.833333333333333	0.115768269755416
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	27217.6616583	26660.6725939	25359.1850647	23980.4218684	24901.4154975	23707.6533263	0.745112038294237	-0.424470723086	0.00471831830997006	1	0.328833464399702
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	21034.5231967	18805.2637803	23285.778366	24261.2799954	26952.2069636	24366.8093136	0.779791666986302	-0.358839357005	0.00587716968848379	0.916666666666667	0.269877820328675
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	15960.283219	23916.9028367	31461.1655878	31807.5033819	28285.9877934	21515.9373036	0.260738578361815	-1.93932403793	5.63349138881113e-05	1	1.49496511386164
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	9679.28615622	8791.53686979	7537.17215577	7570.23488812	9186.16128483	9848.86008007	0.870588358913958	-0.199937365652	0.0503360454351318	0.833333333333333	0.147306851768637
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	24546.043655	20239.9689688	31241.9858134	22482.2256646	17161.1181621	19027.8950385	0.886153131631527	-0.174372069746	0.35626768055937	0.611111111111111	0.129510498562661
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	36140.1346685	24328.8111645	25988.3209874	28327.7530072	29964.5703534	24672.4029118	0.741571823842151	-0.431341665346	0.011234137738876	0.916666666666667	0.328405232847978
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	24614.2928424	31113.6658323	16442.5630316	21649.0961652	22984.9092123	19873.1197091	0.515738449937973	-0.955288487847	0.00864442204551196	1	0.769434106674883
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	3521510.63838	1408193.51552	3346585.55337	685950.137764	3107028.3042	3259810.2726	0.439689004113309	-1.18544464128	0.0552187811882408	0.833333333333333	0.837318327482601
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	29417.0408173	25295.2902218	28829.1012365	23600.3061719	23366.932318	27397.0972776	0.806274893828765	-0.310656295403	0.0217475000948963	0.861111111111111	0.240379753977912
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	34531.9483142	15376.0005732	19321.0317056	10462.6461455	28953.708642	10875.517709	0.709559918971582	-0.4950035767	0.284395622988847	0.611111111111111	0.26762228385754
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	175990.734605	199212.095789	169303.631456	138325.502458	131759.972597	138805.045638	13.9561979477315	3.80283406014	2.94380710653885e-10	1	2.8569582347467
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	18377.0136313	16736.2560253	14924.8346307	17655.229943	30753.9771786	21301.4978708	0.622977920014662	-0.68274706366	0.00619340784471316	0.916666666666667	0.500227228033798
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	24953.8202321	23574.8395455	19748.2627909	20934.4193337	25002.8282052	19655.7048208	0.876759927990157	-0.189746232961	0.0446698881712934	0.833333333333333	0.138957733803678
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	28847.086272	21600.5453091	22743.8075832	23470.1137155	26564.8762967	24537.0392604	0.806158727314043	-0.310864171068	0.0121588421923171	0.888888888888889	0.236458450508038
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	22617.8821162	24526.3748738	24727.6127282	28775.9330117	29989.1684521	27606.3269921	0.679862774480572	-0.556684516987	0.000185802096568316	1	0.418994062234358
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	53958.2910211	33118.9066225	44792.8233612	41914.69786	29293.4977568	29768.2477081	65.7719594941969	6.03940074692	5.07594231427147e-08	1	4.55194589311249
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	24174.2284718	20254.4142188	21337.8497925	21141.6181214	21560.9828748	21723.8076672	0.799399735400995	-0.323010999657	0.0244487683585569	0.944444444444444	0.255323841631812
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	6067.18764742	5540.51116528	7986.40575445	10088.4648158	7905.62531932	3477.65630177	2.13795491515719	1.09623143006	0.00202539233524059	1	0.854975907442493
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	24293.5158018	14334.8714028	21599.4350971	18597.0389618	23650.9393362	25750.4356426	0.933094742445775	-0.0999045212945	0.593716179482915	0.694444444444444	0.0588801915246241
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	23485.1788389	21670.8060354	22114.2233537	16491.5268151	15433.6372369	22643.9009308	0.868116515131382	-0.204039406456	0.230130536672988	0.694444444444444	0.159879889175353
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	31260.835722	27376.2319253	16921.0484003	19530.4782617	25211.5430592	26637.6360108	0.788449104873403	-0.342910464179	0.0688178076194378	0.75	0.237543957332966
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	18900.1749081	23878.6623596	21311.2357447	22656.5855659	21271.4306909	26710.9654665	0.347368277853648	-1.52546208371	3.45123717154157e-05	1	1.16971237394505
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	23485.5422643	20984.6247115	23978.7306795	24387.2851959	24205.2039824	17147.1861187	0.775064394892034	-0.367611915685	0.00910946205097717	0.916666666666667	0.275690960679128
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	13008.5230568	9363.43060946	9016.53971768	13039.0767144	15863.3211984	16304.3553399	0.912418343353816	-0.132232643854	0.551141906706414	0.611111111111111	0.111147881642307
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	319635.932151	2672123.77686	2472192.71168	2961551.10877	2872672.99162	3137800.1367	0.526770652498333	-0.924753122631	0.243351083508204	0.861111111111111	0.668189254907685
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	95240144.7847	79898388.476	78402327.7863	75115998.6713	75415297.5025	88635566.8581	0.364598212268199	-1.45562060745	0.00214672369983163	1	1.18257047737037
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	8898.35556664	16224.321457	13141.2952956	14283.1350622	11294.7883632	18691.4150784	0.984605238095631	-0.0223826801628	0.903516713552395	0.5	0.0215507124725525
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	22229.7957532	22691.9290123	25411.2141326	23263.3774107	20753.9949167	26108.0850677	0.168292974319502	-2.57095314476	1.72136702380728e-10	1	1.92399039780025
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	3528106.15248	3197263.56912	2768856.4085	2991240.74641	619081.964725	2134840.59043	0.331152010923028	-1.59443447585	0.0102611701814273	0.861111111111111	1.11003273498385
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	8193.88733075	10853.8679108	22154.2285759	23978.8112595	25167.5994422	25545.8178388	0.396094046651252	-1.33608507739	0.00593171719454955	0.916666666666667	0.959858036328628
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	19289.3165824	19791.4532892	12514.1976434	18477.4941659	18368.3177367	19158.5393783	0.827772229859079	-0.272694245107	0.110386001502847	0.75	0.212547562629511
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	23262.2666495	22421.2927903	21663.4393723	25698.8640161	26837.7965217	24281.9347227	0.355949382807163	-1.49025599517	1.47879438815527e-06	1	1.12589572937734
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	19740.3730166	14621.4203483	15529.7354326	17964.4436318	21483.5861404	19014.0548577	0.890024707236144	-0.168082708795	0.265526598051282	0.666666666666667	0.136557393408281
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	16645.382953	17008.0153757	19215.3770333	21396.8425124	14842.954208	14262.2172801	0.895470923493597	-0.159281507135	0.206922914455817	0.777777777777778	0.115035126119604
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	14489.9582184	21303.8893648	22165.5863258	17336.0871675	16235.2411313	16135.9651083	0.861019990002404	-0.215881362326	0.191606376378599	0.75	0.171001964386853
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	22241.6307807	24699.3822067	17975.6117181	15796.1222021	21855.6319177	19920.356288	0.976842607747755	-0.033801965973	0.826105680938579	0.555555555555556	0.0208178421779358
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	22265.1290834	17014.109874	24465.8975772	17097.1087143	14823.2797588	15416.6041448	0.837546587277546	-0.255758654442	0.133753982939122	0.833333333333333	0.18554927238392
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	7963.52469784	16767.1267825	16269.5390597	12888.1937585	15784.4851327	17342.9271947	0.950469645832844	-0.0732875411389	0.740659219470342	0.638888888888889	0.0773414563534529
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	17401.3652222	11481.6506788	14512.6556373	15100.8594995	12781.3681796	16506.8871245	0.80584354525831	-0.311428328578	0.0482424740965027	0.833333333333333	0.23661686854433
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	21114.019342	17194.5089403	19000.5688553	17793.0182747	18823.5960244	14996.7962999	0.855327865856645	-0.225450552344	0.0586329732681268	0.805555555555556	0.171971233546233
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	7068.62713613	6283.60867216	6079.50715007	6289.58278141	6619.91044787	5943.256043	2.32123790852259	1.21489439509	8.68746899405975e-07	1	0.905299013461914
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	6161.5430889	5405.27977149	6884.18071519	23603.9268619	6863.50457754	5614.40811152	0.531018405044551	-0.913166229326	0.095057107037528	1	0.507235570595682
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	14992.676407	19778.929398	19963.2436464	15839.7833874	24058.6278982	15060.8973067	0.81514140011338	-0.29487775389	0.0607821657447583	0.888888888888889	0.204885468760801
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	90882663.3619	72963680.7067	75766373.5369	66470670.2385	68471365.6423	72783647.6133	0.440103268634131	-1.18408600826	4.24585416293019e-07	1	0.889616891245628
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	15683.079859	15432.1649636	15910.5118746	14473.7962359	12711.8211535	18403.8192031	1.01480310539775	0.0211998393106	0.876844234561937	0.555555555555556	0.0249162530416235
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	14102.944001	13391.6937675	18562.3744304	16305.9761128	20534.4608709	13942.5430335	0.824472662705625	-0.278456436316	0.100776366694526	0.805555555555556	0.213775961659411
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	19851.5668215	18287.364448	20533.024507	16910.1692899	20423.7456393	16715.8402413	0.78240472097578	-0.354013019449	0.0190811741299839	0.888888888888889	0.278182311366909
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	13381.7081756	12241.340524	11987.0514948	18197.4067979	14799.9694011	14976.5380079	0.940896482744058	-0.0878920882427	0.526570733740188	0.666666666666667	0.0868421038866704
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	17601.4506559	15658.6687077	14839.8711474	18594.3999145	22425.1988726	17876.5731336	0.727406104306608	-0.459167062116	0.00230650501194757	0.944444444444444	0.342149581757501
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	16885.0173404	19454.1341775	13143.0919737	18182.1283492	16115.926307	15884.0753509	0.783254761348781	-0.352446460226	0.0101054351245942	0.916666666666667	0.264292665316641
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	8599.90197792	7284.58321425	5962.78521825	8151.18298813	11265.9328659	7223.16427495	0.654457778166054	-0.611627974062	0.0151285800372404	0.916666666666667	0.474910960986598
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	13521.7210076	16040.3798311	16745.4714251	18477.3618313	19660.3252674	11794.1022213	0.91077950728483	-0.134826263965	0.406407306938948	0.611111111111111	0.0993909733252216
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	20295.4716095	16481.5580811	19455.6035473	19470.5429912	16760.2474989	15611.3021706	0.790778801274823	-0.338653898208	0.0280934433240811	0.861111111111111	0.26562887801617
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	20073.1120117	15725.5778233	18005.9843002	16133.0400422	16950.8507007	14358.2387953	0.691934527443116	-0.531292561941	0.000579334533758046	1	0.400678154986165
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	3365271.96238	2634793.13499	2464446.58374	2795095.29361	2633027.03908	2378297.49072	0.515809112438249	-0.955090834452	1.8719387796383e-06	1	0.712581632399569
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	23485.9940124	19486.0012805	14145.1042314	14832.6891876	16028.5831899	11933.3864963	0.536200322335021	-0.899156008295	0.000716849806242593	1	0.664266953109051
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	17483.5132771	13949.8915778	11384.6680978	12543.3487714	11484.1089613	14318.4489358	0.768146293036071	-0.380546997302	0.0112648198187188	0.944444444444444	0.280600137855444
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	17077.9763744	17247.2687566	13965.9285765	16998.7024985	13431.8422457	13623.1586841	0.901803442361346	-0.14911507785	0.242781814931332	0.694444444444444	0.121037677241024
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	75201373.8863	65488656.0296	65334766.8853	68381205.2499	70875924.8817	67708621.5846	0.460217696280505	-1.11961163578	8.02757565891613e-08	1	0.841359211925327
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	12626.8223489	14738.3984791	10129.4870335	17308.0898888	16611.1263524	18262.3576828	0.737972689872503	-0.438360667375	0.0339580679804289	0.861111111111111	0.326402185016591
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	3323551.73776	2829294.7849	2779924.43431	2648389.83863	1850199.06077	1394493.56869	0.538856209366488	-0.892027745303	0.0617962036454307	0.861111111111111	0.807322738713221
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	19177.5044551	15645.7912388	15661.5810072	16747.3733625	15368.4254954	15564.3186428	0.787599869801473	-0.344465222141	0.0242945982747159	0.888888888888889	0.273310756774604
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	167782.514753	119635.847912	98938.7961473	103732.273132	110153.923968	94824.6292296	18.1468844226151	4.18164997292	2.66876483895048e-08	1	3.15167320593532
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	19027.2505644	12686.6200491	15121.7656152	13748.2542223	10206.418633	9541.91329081	0.724547889920463	-0.464847045178	0.0386658323148549	0.833333333333333	0.333614449371058
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	18568.176399	16847.309125	13491.6508005	17109.9574118	15597.7467118	16030.8490615	0.709539701168564	-0.49504468463	0.000278419107187934	1	0.371190959202056
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	2365702.83891	2068711.76552	1840825.86684	2067002.33127	2094109.62855	1938360.49711	0.94705479802146	-0.0784801902638	0.340388437243667	0.638888888888889	0.06087524479999
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	14626.877384	12232.7570947	9448.63739096	9506.3958948	10460.5081142	9897.70724484	0.991693689396393	-0.0120335196683	0.978180915987633	0.5	0.034318953155057
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	14924.8852754	16044.2273648	18056.9833569	16203.2256956	16641.2880582	16501.5609665	0.688623242735335	-0.538213218637	0.00123084784848343	1	0.413265798680602
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	6291.82801616	7336.12255942	6422.36336072	6727.60474622	7841.15020285	8763.24265915	1.07479479212398	0.104061235958	0.631157835596248	0.527777777777778	0.0595916197029836
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	1165972.12814	1170491.07007	1277823.16942	1299937.93732	1099241.88812	1328981.06523	0.926764145158531	-0.109725864887	0.28641346445108	0.805555555555556	0.093177065522161
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	14817.4086557	9037.4915162	14118.8712374	12884.9973555	10103.5182986	14158.9326799	0.819599460871924	-0.287009059535	0.101759379476805	0.777777777777778	0.208743537423887
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	2060483.87558	2061356.769	427662.172508	2065337.27358	2155906.9997	2230933.14725	0.943592086753617	-0.0837647751328	0.817695593543679	0.833333333333333	0.0750163046638652
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	75162771.628	65448158.5163	65292684.9615	68469312.581	70931978.659	67673932.7766	0.471181657767524	-1.08564471608	6.54009736119556e-10	1	0.813844013484017
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	11428.1055426	8959.43843694	10125.6932728	11907.6446631	10328.4595829	9700.7740836	0.791547999548705	-0.337251256703	0.0656816559968328	0.75	0.281114183021932
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	12164.6267302	8412.36814135	7859.81358283	12303.9848571	9441.32873195	12307.8714594	0.992590448232979	-0.0107295233404	0.936050357377228	0.5	0.0154721646581509
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	6864.42080169	8544.6400685	13601.9296899	12264.3683376	12622.6577994	10535.789541	0.795768552197669	-0.329579208277	0.126030873779594	0.75	0.228283719207046
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	16942.2902085	7339.29445531	10568.8726047	10786.0533939	13628.5435505	11902.9222822	0.677619974425907	-0.561451692796	0.031272479724073	0.916666666666667	0.413131592946976
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	2894600.40463	2529656.31175	2575337.9392	2651075.18109	2672228.40899	2450457.38126	0.235440790780367	-2.08656380188	0.00158059513389757	1	1.69793438701837
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	8333.83984214	9660.58818163	10825.3154411	11459.199352	10400.9095973	10239.3264546	0.78469992862652	-0.349787025909	0.0104178680471486	0.916666666666667	0.267471542152338
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	14577.3677606	15959.5236224	11396.1417441	16516.5161261	10930.6171072	11598.2055194	0.82425585941905	-0.278835857214	0.0810261550756796	0.75	0.203317221375896
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	9295.60324074	10946.145772	10995.3757445	12211.3657833	13873.461815	12718.394302	0.927537874104973	-0.108521902461	0.418965974260247	0.694444444444445	0.0947948727458943
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	8735.97685292	12318.1068857	11158.4295114	10730.7658417	11848.6122343	11455.8063775	0.813291610032619	-0.298155363847	0.0216731524446879	0.861111111111111	0.226321368973288
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	14570.9182716	8629.78320903	12333.7678015	9451.80113526	11909.4783852	11755.6208104	0.703393170528428	-0.507596767448	0.0231003765161701	0.861111111111111	0.392974535841546
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	15745.6887725	14970.8441372	13434.7865402	15987.1035254	11208.4853853	10423.4359181	0.709963560004751	-0.49418311696	0.00486997291003136	0.916666666666667	0.363627664174093
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	1654282.43956	1541743.74842	1643921.52149	2138854.83141	1594376.29289	1778658.76502	0.91359119403452	-0.130379350036	0.15978431102889	0.722222222222222	0.0934276062290705
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	2019763.8764	1811687.11057	1768972.61599	2592810.61851	777038.081871	972780.148446	0.73885268460589	-0.436641352133	0.292280252360271	0.666666666666667	0.24850943665963
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	61436747.9551	54470442.9219	57909077.4696	57359091.4313	62004462.8647	57304364.6995	0.643409173212399	-0.63619158996	9.31150382759871e-07	1	0.47818239144361
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	13541.8595825	10955.9190282	8403.21105374	8429.11913505	12342.4488814	11164.0030252	0.955559293131208	-0.0655826986576	0.692327125528288	0.388888888888889	0.0546165069707565
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	9790.23286868	10524.0696956	9938.71733991	7969.38924323	11947.060297	7235.28747828	0.825576687737343	-0.276525861724	0.15241676706168	0.75	0.223841286252696
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	7404.60439364	10787.6747105	8985.27943926	14401.0314535	8540.00421405	11946.8237123	0.96039104191919	-0.0583061480444	0.757067176341239	0.583333333333333	0.0569611999441065
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	10686.1141099	9020.45367139	12474.4509768	15023.720741	11781.0785429	7746.26673658	0.700644153919417	-0.513246186631	0.0160002729778811	0.916666666666667	0.369312924388315
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	10842.6141912	2309.43944081	2057.88411191	1768.04627832	3480.88680395	4720.41659915	0.494391875988203	-1.0162730583	0.103151024952962	0.805555555555556	0.72063996260575
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	11097.7740111	9370.81092838	7117.36170594	9625.65440946	11455.1793628	7790.14735284	0.659745218907028	-0.600019104333	0.0022789433489732	0.972222222222222	0.444972395047172
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	6229.5324818	6784.07918031	5948.36102947	4032.97036234	6384.0514719	5216.29303539	1.22354991953735	0.291072963044	0.179621285644671	0.722222222222222	0.203644004475067
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	9956.74351101	9561.23811523	11608.6666163	10127.2939033	10109.0750772	12250.2619426	0.807127151866632	-0.309132126567	0.0406445311780482	0.833333333333333	0.247305398335419
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	72445614.0939	55005673.6428	55092213.3312	61108802.5383	51499145.6716	55567051.9432	0.440947135041931	-1.18132239281	2.90805785480433e-05	1	0.897633036846945
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	2710879.72396	2397691.40581	2440151.28447	2358079.33239	2461503.44601	2382069.07799	0.218662790083376	-2.19322035749	4.70542477239907e-12	1	1.64436697838227
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	9412.98311851	6760.1515289	5282.61234762	10367.2415021	4742.96108525	10190.957943	1.09357324267062	0.129049848917	0.513900853094285	0.583333333333333	0.125732714049158
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	10549.1615408	8070.92739731	7739.33793348	8384.77265493	8974.15409706	11725.6486529	0.797069657059138	-0.327222285976	0.0266350341497905	0.888888888888889	0.240517970528498
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	8209.38570401	6532.01241255	6013.05305752	9092.85201142	10059.3156342	6512.6397149	0.724701362310329	-0.464541488551	0.0164752519965347	0.888888888888889	0.340364428777766
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	8047.32253952	7564.77248395	5376.2434032	9583.37135986	5629.25957875	8960.79193581	0.951409638797966	-0.071861453468	0.780273591212533	0.611111111111111	0.0335166101133351
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	7246.38640075	10389.7112489	8363.24193635	11483.8984583	7295.45399707	9176.89373406	0.846139161552197	-0.241033137014	0.186560005760655	0.694444444444444	0.188472016103553
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	9880.28374454	9839.49075594	12593.2532691	8900.42873025	9960.47931721	11901.1750733	0.798867254997201	-0.323972299453	0.0344932707412499	0.833333333333333	0.25008302118852
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	817237.257895	696994.40335	520219.385708	518243.971131	339348.834565	544872.110507	3.28162763979343	1.71441154821	0.000157372192846819	1	1.3241613447988
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	10066.9268551	12639.575046	7594.02491852	8250.13500713	8923.64087995	7367.7214732	0.878283741840505	-0.187240997023	0.251107757305715	0.638888888888889	0.128415463102885
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	3474.21958414	7018.99816985	7800.28283131	5419.23004955	9060.65668193	4438.10159607	0.847030776747975	-0.23951370425	0.47416602767382	0.638888888888889	0.13250550678417
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	2686598.44411	2337114.57992	2264038.21524	2203869.67471	2411594.0319	2066948.21766	0.424798406012619	-1.23514974222	0.00145285560330044	1	0.975104669677061
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	54354371.8668	53340646.5192	58258580.5003	60801482.7317	57388441.2961	61003937.6654	0.576155384584079	-0.795470147217	7.36629204389898e-09	1	0.595855959767527
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	11618.1730868	12449.2288592	8419.08055608	7104.52827531	10315.4699734	11408.5668092	0.715794657048899	-0.482382319892	0.0136934274000046	0.861111111111111	0.348711799295166
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	10509.3340501	8602.28180052	7726.91067995	11686.1727502	10076.1532342	7417.76525187	0.912927137059113	-0.131428375092	0.388657826923298	0.638888888888889	0.0944326703425195
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	13830.600659	10453.1034353	4302.06570761	4153.18475048	7600.95907458	5445.40672311	0.763460643385428	-0.38937430729	0.383389858864453	0.638888888888889	0.278626210331827
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	4706.21470586	3567.83727947	5608.31970115	3877.11837806	7797.95722195	6613.37875597	0.833055542440174	-0.263515407062	0.327473131984713	0.666666666666667	0.192159408460911
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	7447.92262194	5309.4081513	4953.46276982	4403.52103157	7874.14077826	6210.98576001	1.07375654663294	0.102666927421	0.458819644737079	0.638888888888889	0.0923538060328883
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	7410.78160195	5713.75923683	7166.28287834	5739.91747386	5380.92319351	8936.5612926	0.716091723518481	-0.481783702105	0.0111135152732546	0.916666666666667	0.356324046188532
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	13424.4467185	5594.79757524	6721.22690848	8897.86408344	6664.33511331	3810.48302	0.711165103473551	-0.491743561328	0.201373568171867	0.694444444444444	0.356240269387
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	4372.44985042	6228.12767205	5005.41353196	5718.17856461	6026.11505409	5395.15761451	0.858038589416621	-0.220885561955	0.146984044098793	0.777777777777778	0.17818843464973
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	9222.96197514	7601.13725231	6838.63384863	5350.75913765	6689.5564057	7221.56448908	1.01871959635836	0.026757002816	0.860109969470447	0.527777777777778	0.0450731541215066
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	12327.9960403	9233.29374282	8172.34030264	8067.54890917	7182.39053267	8636.65567485	0.746094727925762	-0.422569280985	0.0409468504677276	0.805555555555556	0.334082664951429
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	8923.68700694	8673.42693725	8488.34131503	9598.08588243	10191.6200838	7783.15041649	0.767329291001363	-0.382082267426	0.0317393728108372	0.888888888888889	0.306942583198115
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	8608.03414507	5814.33790433	5483.78128407	6548.93323291	6226.10871683	5455.30805434	0.708458579297892	-0.497244587811	0.00528176145082314	0.944444444444444	0.371029221127094
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	5743.49379571	7144.64626789	9004.79204117	5689.40763099	5953.35939796	6202.29611957	1.00402600007726	0.0057966295445	0.91512053335986	0.583333333333333	0.0218717311692079
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	5374.13393165	7790.85758965	7003.30388227	10669.8218184	5563.8559272	8269.1434006	0.792039326453374	-0.336356029897	0.116019701352305	0.805555555555556	0.233579486365613
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	5326.22378706	7659.58884011	8002.68910229	6260.76499998	8769.65865839	7801.65710409	0.805847756760907	-0.31142078878	0.105877392901226	0.805555555555556	0.245441896271807
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	9940.00940538	5589.78506988	7599.16729822	6308.0756357	10941.5528526	5884.82644009	0.813190586263797	-0.298334580675	0.199989825990117	0.611111111111111	0.194998353466698
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	8567.26401668	8517.29256689	6442.78774963	9903.17750097	5756.849504	8269.08615207	0.80469764532622	-0.313481283744	0.186929974819732	0.75	0.278886118551255
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	2248.6863557	4203.7964702	2374.49416547	3021.35211786	3574.13494055	2796.07447143	0.684501194028913	-0.546875036796	0.0152883179034512	0.916666666666667	0.403288950780808
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	7190.62677942	8679.92844398	6698.9880079	10367.769267	7716.85702172	8332.5065253	0.677496067957864	-0.56171552149	0.010459972952643	0.916666666666667	0.439025391999221
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	1777.65108796	2636.39961478	1971.04449744	10087.2363431	1453.60008654	1440.14874185	0.616920170208389	-0.696844278925	0.39629203178078	0.444444444444444	0.393917879646024
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	68157915.9309	52607559.3416	53349879.5089	58808925.7417	49646747.5951	54641152.3231	0.429977309526456	-1.217667566	5.97050971906842e-05	1	0.930299415676581
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	9489.05718788	5012.57671917	6709.64825816	5142.18054858	6237.15636406	4024.28313226	0.813738450863952	-0.297362932185	0.252798679604247	0.666666666666667	0.211274394585713
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	6810.4511933	7569.95005532	6501.50985416	9928.0815561	5659.75883974	7146.09974265	0.670894670924413	-0.575841810821	0.0047529821185971	0.972222222222222	0.43157696608474
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	5849.93925472	6203.56201256	4617.78164257	3517.61981735	7000.77311094	4773.17778994	0.791050564200792	-0.338158179721	0.096841658792707	0.777777777777778	0.234807938131584
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	6888.55970101	9992.7954209	5903.51411742	8876.13785177	5383.25349593	7159.35888555	0.687871846945055	-0.539788284318	0.0125326948880611	0.944444444444444	0.390205233984393
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	1814421.44182	1770631.51533	1727111.91075	1852157.24541	1496285.43303	1914192.573	0.743788890415538	-0.427034895556	0.000786968495234536	1	0.322917384649081
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	3833.16241243	4786.77651925	4983.1917815	6727.74275064	6656.43906778	5675.75826338	0.832385120701161	-0.264676918476	0.154344627766939	0.75	0.196569884534794
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	3917.6400981	3466.16524416	9726.07676715	4223.54492751	3114.8146338	4989.27724743	0.692059210314057	-0.531032619493	0.142452383607813	0.75	0.329927788830118
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	10331.7897729	8293.51730712	6355.69533661	8616.04564867	8143.45430376	6860.26468201	0.683038424857929	-0.549961354157	0.00586357878701241	0.944444444444444	0.417696607865834
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	3985.62652774	9679.53411012	2368.90119666	4727.8453692	6536.9551954	5422.05534544	0.704875297610946	-0.504560047917	0.226564333700447	0.722222222222222	0.355341050053377
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	2276850.03352	1710007.3913	1497520.69003	1722629.44355	1238038.11293	1945574.31255	0.748635276512663	-0.41766506368	0.0229902530498629	0.888888888888889	0.300550632023564
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	6497.91686535	5918.76244842	6700.48722146	6025.11175256	9240.8769955	5711.17739929	0.801604767188804	-0.31903700654	0.148219043131266	0.777777777777778	0.277808658206047
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	6904.06022916	6201.33795377	6673.60779444	6481.86421229	5891.57388196	8942.52574963	0.70797118307885	-0.498237456154	0.0051765501364213	0.944444444444444	0.379829046663407
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	3724.2568385	5495.18205187	3055.14076395	3892.04162268	3280.55164796	4210.31829835	0.786651725231251	-0.346203043006	0.0654753812613208	0.805555555555556	0.255194073235682
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	1326511.8628	1511483.91271	993867.134586	1214158.99766	1425183.62229	1275693.39433	0.859790554787251	-0.217942833178	0.0633674986474132	0.805555555555556	0.155689302023958
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	3987.14516473	5294.21851864	4142.58555242	5565.96267828	4298.52286441	5587.80713308	0.841801698708542	-0.248447673928	0.0950467642767096	0.75	0.188019744042911
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	1962084.64541	1783518.43281	1736007.09123	1654303.35571	1760079.89007	1524591.88022	0.453004516460527	-1.14240266086	8.63007635391791e-05	1	0.873956394269575
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	5827.23619435	6948.49358713	7758.25378733	5686.97968121	6977.63442584	5257.6392208	0.917319689938613	-0.124503487881	0.37634266307946	0.611111111111111	0.0987612171777026
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	3485.40815078	4006.42435671	3306.542085	4353.20349008	5375.59399834	5958.88350526	0.988357036491269	-0.0168957962686	0.962678306099535	0.5	0.0365395151214619
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	8960.73224657	6634.73679555	7690.05230715	6635.4132955	8394.92938033	7210.97079041	0.815232007631371	-0.294717399193	0.0138030190072229	0.944444444444444	0.219584961586264
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	10254.571788	5720.55334515	8492.95473937	4348.54109416	7716.57027005	7891.7124921	0.781368727831663	-0.355924578174	0.162354467602667	0.777777777777778	0.23937064968694
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	4417.97361566	4434.37618263	3641.49315166	2290.68273612	4740.5649436	3334.14178001	0.945497081867788	-0.0808550893632	0.714457680882328	0.555555555555556	0.06998056019754
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	4106.42223825	3800.13129513	3939.49057986	6416.40768879	5660.12839232	3792.99472453	0.907102707958402	-0.140662183744	0.485414790995245	0.361111111111111	0.12184213149734
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	1405831.54706	1187881.72739	1237638.85558	1908196.58063	1740703.75861	1882148.65103	0.0142143022472461	-6.13651290815	4.01644260912376e-08	1	4.57862481387562
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	2048023.53106	1471089.07726	1379698.05607	1259995.64477	1429354.66654	1119965.53	0.564417001453163	-0.825166649222	0.000635683516565627	1	0.601762787444189
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	7135.45922058	4539.52867447	6665.09967837	6403.81933844	8735.37662218	5856.18639553	0.821904472743474	-0.282957370941	0.151145153753367	0.777777777777778	0.215187784041031
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	3934.89255242	3069.37500168	2307.83456932	3484.1950033	2450.70788309	4315.45046705	1.46962717195074	0.555450205811	0.0611037935705075	0.833333333333333	0.393709079266298
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	6389.9622752	5582.46010322	6076.23902897	3716.47640229	5286.99075759	4764.15622142	0.787811989795243	-0.344076721238	0.0766795859761608	0.833333333333333	0.267968851380334
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	4139.83332391	3679.5698008	4437.97668052	3967.52042605	5140.41294991	7268.28455468	1.10481756791184	0.143808165456	0.340850806320145	0.75	0.12998960780205
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	1996958.52361	1788477.57619	1861274.34434	1868251.40306	1802683.67182	1703892.94246	0.623230585620496	-0.68216205815	6.9421869068288e-05	1	0.516662069988433
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	1392398.98471	1492328.49371	1742865.40838	1712204.0846	1597224.07923	1821551.832	0.601764267692733	-0.732729651814	3.73084851801952e-06	1	0.547827785904044
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	5056.31793188	4816.35819743	6149.89577394	4376.20729874	4253.83353546	4237.6980821	0.965893292892743	-0.050064278826	0.666846711738557	0.555555555555556	0.0591163707395619
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	7783.68794152	7158.5528779	5155.73991623	7301.73963394	7813.16932302	7137.01140094	0.668754385286474	-0.580451648134	0.00360723405561908	0.944444444444444	0.443818567895481
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	4462.37598239	3890.32271804	1902.6933377	3176.39307112	1469.24799323	1734.31974695	0.926690509887695	-0.10984049757	0.891077882724714	0.444444444444444	0.0873243738193969
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	5481.86583043	7051.34373549	6117.11338372	3730.30762265	5890.6737696	5377.67439816	0.879013542074771	-0.186042703201	0.29657367762558	0.666666666666667	0.133694519792395
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	46974294.7009	47079566.5125	45310120.1672	42060690.9265	41304439.5534	45487962.0291	0.901378488087646	-0.149795075164	0.00492190824381559	0.916666666666667	0.11237559194959
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	6147.25050109	5583.16980972	5175.67956858	5129.63101808	4787.85935694	4345.38184816	0.77979763658988	-0.358828312664	0.0456590035038346	0.805555555555556	0.28978183845935
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	3956.70941568	4693.97772626	4579.80598571	3322.6292136	5872.90244856	4092.15875963	0.992033462854417	-0.0115393090737	0.957892024766589	0.583333333333333	0.00722622455440406
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	6774.38725075	5247.31387166	4667.06928995	5549.94820424	5009.41731645	3729.91532706	0.92755924585677	-0.10848866116	0.510753261178055	0.583333333333333	0.0797438439199062
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	4634.16202693	5802.80488305	4284.76201729	3616.7995392	7143.87221912	3891.7958498	0.825460418329637	-0.276729056791	0.213077239563043	0.638888888888889	0.195879315689264
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	4542.42175561	5764.421971	6388.72490521	4508.55095224	5050.22342515	4643.88233854	0.67461927511309	-0.567854555492	0.000463864528543212	1	0.42164773001261
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	3441.03626827	3332.55347859	3344.22695857	3225.09519189	2935.79159318	1818.98950158	0.707535312503847	-0.499125941426	0.0204919408089292	0.861111111111111	0.361746264654823
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	2012107.02301	1647640.77753	1803829.7049	1657851.97203	1616062.20369	1714995.33489	0.572973107022356	-0.803460668429	1.12519975609871e-05	1	0.606647624832462
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	3758.07188264	4466.96752918	5589.93869879	6573.15909554	6308.83851369	5940.67870336	0.75589545312249	-0.403741383843	0.0308708950568627	0.833333333333333	0.288515916888591
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	4179.33160083	5488.25440274	5016.27059616	4202.53603447	5732.12490063	5385.03295915	0.815874992096404	-0.293579974674	0.0749961267168892	0.777777777777778	0.233947552727489
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	5738.13133659	6270.60979292	5410.12264195	5417.04016925	5174.70555997	5634.66360824	0.682091686003159	-0.551962417146	0.00388361687910875	1	0.430586472962234
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	55058516.8975	49940764.8367	50896815.741	52841181.931	53184231.5933	50849155.808	0.461156659734887	-1.11667116239	1.24174128994522e-08	1	0.838193414208759
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	937082386.453	829731827.219	787253763.111	716679872.564	813734332.428	747160713.262	0.665924019833291	-0.586570515884	1.35750060856956e-05	1	0.437346461244056
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	6767.03491988	4376.35748915	6041.54916368	4433.11062893	2560.14416672	4166.24580876	0.742660126856265	-0.429225972254	0.13227375014175	0.75	0.294518270655745
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	5429.52631393	2759.68681476	3191.44767	4922.94035021	4154.84597282	5836.41131431	0.63889996697645	-0.646338029825	0.0188794701974519	0.833333333333333	0.466310372055523
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	1787.33818814	1628.25935814	1633.77900696	1668.76542434	2182.95453633	1663.32306117	1.16284192493528	0.217654992244	0.375676211593123	0.638888888888889	0.132465521087765
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	4621.1547431	4844.74609933	3427.79431207	3183.56376421	5603.8163017	4773.86190953	0.788550138006218	-0.342725606767	0.0613906983365588	0.75	0.242322321942028
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	2958.79869056	2163.0824011	2464.61248903	2269.46311926	1899.62700019	2535.69888687	0.950046334762921	-0.0739302179674	0.579236155088455	0.583333333333333	0.0566660470942349
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	5492.91313046	3494.42600447	4416.40980278	4300.84916109	4947.72454059	2977.38777523	0.67294473501041	-0.571440065238	0.00721385670380722	0.972222222222222	0.41040586999607
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	6633.50465573	4522.45300756	4951.36322413	4698.1929591	4843.94912973	4988.60253624	0.511358805657724	-0.967592151099	0.000126097631867197	1	0.735937488104711
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	4305.54428871	3648.94482689	4247.54744584	3454.20701883	4084.00700247	3343.75531064	0.764241674501967	-0.387899164125	0.0373323524429299	0.833333333333333	0.314985868635448
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	1497252.61263	1334446.71519	1314989.94317	1393272.1597	1424802.65396	1398156.8137	0.833096696511217	-0.263444137735	0.00130392875078512	1	0.199515049534993
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	4165.5644004	5082.59721696	3757.42310674	4143.81973626	5677.6768461	5345.4920271	0.721413800619319	-0.471101072795	0.00947608181997165	0.916666666666667	0.356319204243053
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	3962.24190185	2818.37687375	3811.46429823	3486.4797354	3222.25846527	3883.08772296	1.05144164611643	0.0723687842641	0.846477337279637	0.583333333333333	0.0389826621410069
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	3201.76500298	4165.86090155	2748.98491714	4600.16448853	4752.7525596	3030.27317952	0.756375295340415	-0.402825852001	0.049883858254364	0.805555555555556	0.291591526622573
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	5857.19485845	5417.16704696	5373.13989207	4346.61914666	3632.73827856	3638.39293864	0.760728083573928	-0.394547229308	0.029164509430542	0.833333333333333	0.282076895135338
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	3802.01231213	5057.76840773	3874.34887942	5215.57205113	4176.63525134	4479.18593399	0.67691925823299	-0.562944333013	0.00145802581662918	1	0.427282139455931
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	720339.141603	542707.34493	678564.653068	595146.384556	722435.388828	472077.583465	1.96861917569729	0.977184052595	2.7949686342162e-05	1	0.73542194125011
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	3685.88057576	3767.01106469	2903.28114402	3944.93399403	2661.5485511	3577.65312991	0.824754902069476	-0.277962647171	0.119388741861503	0.777777777777778	0.2291473378256
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	2534.74281518	2945.22288207	2362.75189934	4484.05542342	4458.99806542	2213.78439523	0.810346390429613	-0.303389361049	0.276041000133909	0.361111111111111	0.22314843821865
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	2040795.26003	1437400.45566	1531300.45037	1582590.01602	1751186.34176	1566425.6526	0.572910840042513	-0.803617459635	9.52955596858217e-06	1	0.599817187903582
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	51493756.4122	46792802.7202	47499203.7712	49578896.4607	49929907.4649	47670216.8555	0.455871947207267	-1.13329946145	2.23609036750389e-08	1	0.850871328161929
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	3423.39837808	3236.18312607	3541.40763523	4192.19111118	2996.06277775	2171.56669505	0.893810906045499	-0.161958446662	0.408346352009905	0.722222222222222	0.13746563832895
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	2091.7018798	876.163218403	935.238594926	1093.37163294	836.105148428	720.509175661	1.13469535527592	0.182305012558	0.337414866503363	0.777777777777778	0.197041863585422
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	4704.55783947	3151.21270266	3492.8187234	2884.06109859	3549.50179402	3736.21480625	0.845242365100896	-0.242563015275	0.0706977428426991	0.805555555555556	0.17134021779513
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	4769.1810464	3115.74791558	4137.00013599	3397.82027432	3220.79563938	2517.35704705	0.774528630524883	-0.368609525527	0.109221186598004	0.777777777777778	0.292777578907152
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	3313.96373045	2862.77781132	2511.40378385	3190.86205768	4303.47120452	4807.06415207	0.745648705025197	-0.423431996425	0.0485546765058766	0.805555555555556	0.304670378122486
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	5254.11522834	2154.97833446	3164.28257568	3875.36749348	3022.56190693	2602.0399799	0.641045617024066	-0.641501071721	0.0218019144006284	0.944444444444444	0.443101498495921
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	3832.90336777	1828.22433182	2708.84305465	3717.27312283	2797.90395287	1798.86076041	0.660315469437725	-0.598772650028	0.036975531869849	0.888888888888889	0.415957878658806
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	2653.23956014	3097.65842622	3263.06079949	2536.85998181	2922.88913313	3809.70347375	0.715454139036409	-0.483068802436	0.00988177112641137	0.944444444444444	0.372756600375629
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	1817678.6405	1596190.74944	1518906.89035	1505270.01354	1418436.23214	1325357.53647	0.772315455004294	-0.372737853077	0.0100151990993551	0.861111111111111	0.287632865425278
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	5265.50308164	4047.75253048	3461.10518588	4120.86296142	3736.94003806	3686.47514543	0.817609681961122	-0.290515814421	0.06735374459671	0.805555555555556	0.224311893583002
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	5519.91638471	2893.87468944	2513.53412996	2283.4008713	2705.67049696	2312.71210328	0.856686498598822	-0.223160743132	0.472948741511351	0.583333333333333	0.135776708221894
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	2191.31858606	2155.2952192	2804.14709805	2141.07117344	1745.89345175	4469.71921977	0.786814775231825	-0.345904045312	0.224796552268821	0.694444444444444	0.225561708040023
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	1638654.2193	865331.356393	1120852.18595	1303120.89275	1202433.14765	1142627.72868	0.648720780085403	-0.624330442342	0.00439221283355952	0.944444444444444	0.465173572058772
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	1256670.54153	1052644.48845	1711731.22376	1260475.18556	993144.608541	1262380.58792	0.558418032449662	-0.840582565042	0.000481338431000528	1	0.614350655960377
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	2411.20161381	2681.02727946	3023.12876096	2725.49696332	3419.79287101	3566.77311182	0.732576646199822	-0.448948384762	0.0169361136535776	0.833333333333333	0.348776151471335
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	4028.0267185	2994.84988816	2638.82249622	3579.28896477	2903.23460886	2627.38672896	0.78862335010637	-0.342591667495	0.0738751335246502	0.777777777777778	0.274191188560857
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	2289.17971697	2759.57698371	3071.3354651	2555.2939526	1842.05098726	2335.16104339	0.937932440950056	-0.0924440853839	0.539443494625617	0.694444444444445	0.0888857699412407
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	2481.14689987	2036.49443185	1614.74303863	3015.11718407	3423.51809869	2055.01283391	0.701727899912599	-0.511016371402	0.0335018358422525	0.861111111111111	0.355151283481427
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	51730596.9264	46940958.4323	47661742.899	49562573.8347	50142527.7377	47632710.8758	0.455763612480562	-1.13364234841	1.67149335520723e-08	1	0.851051432613675
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	2874.93966775	2013.12643849	2467.49404671	1915.82629512	2926.17426813	3646.92105726	0.765257506295973	-0.385982803887	0.0744946103233599	0.777777777777778	0.28023237441873
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	2339.15946743	2204.59735997	1748.80248002	2455.3540454	3457.35590513	1740.20662459	0.673840827307676	-0.569520252403	0.0277832602582471	0.861111111111111	0.439031356384987
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	1778.50159036	1567.53229788	1961.09026237	1576.49515057	1840.81818693	1781.8913829	0.853887674410631	-0.22788179346	0.0115442907823126	0.888888888888889	0.170756172916183
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	1728.5496848	2244.8308127	1593.37674707	1457.78074674	1839.05159027	1520.05170131	1.15368856490349	0.206253824929	0.315882229176265	0.638888888888889	0.139935084151643
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	1509.6099097	1730.60933644	1287.10764598	2301.36799895	2834.17966903	2652.98689875	0.609734958381888	-0.713745831428	0.0179461805999685	0.861111111111111	0.519479164668546
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	1773.05921196	1153.68396443	1906.70159568	1731.14447176	1133.6901522	1750.67171221	0.851612415587346	-0.231731112012	0.296181278424388	0.666666666666667	0.201475493494247
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	1676.76839036	1075.06069611	1664.55737411	1466.54624583	1530.77173058	1073.53318151	0.883967808484541	-0.177934263037	0.389634311921614	0.611111111111111	0.184002868089428
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	1158524.31582	985103.560476	1114244.80608	1097134.15123	1131412.68588	1081491.5317	0.676449427629464	-0.563946014692	0.122088404389538	1	0.571849870720394
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	852652.437786	997362.329526	951076.772489	1019629.9898	984371.938273	1036951.9624	0.950155877052407	-0.0737638818617	0.353145276635923	0.75	0.0595923495791146
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	1686043.19051	1522251.07968	1482071.34621	1479546.75113	1609367.89625	1497641.41169	0.320129639933663	-1.64327183661	4.33494201970833e-09	1	1.23387360773638
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	1521998.42248	1380972.51889	1524267.91122	1242786.86536	1492867.25842	1365118.76566	0.619982487318836	-0.689700630703	0.114271878424026	1	0.72352007734233
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	1097857.77543	1054002.60234	995115.955426	1000781.18082	1058450.5136	1030108.41673	1.05702714958386	0.0800124326023	0.123994038062645	0.75	0.0586089688307342
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	1353302.17477	1085107.54729	1056047.96604	1029465.88028	1098718.2144	1069709.93405	0.772029470384042	-0.3732721749	0.000628506106129327	1	0.276615757079027
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	1365355.29142	1369253.64786	1337655.14805	1148032.62871	940737.687174	1385632.23732	0.744964820724901	-0.424755795707	0.00455618472453234	0.916666666666667	0.310631411291257
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	1111469.4892	904701.848258	880663.985939	926242.515249	814828.669581	805519.133142	1.16113560130334	0.2155364648	0.0753056973618402	0.777777777777778	0.159359486144146
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	47867382.9712	42917311.7282	10183909.9896	43107468.5153	42098860.9722	41551844.0823	0.517721456264637	-0.949751984907	0.0715182335461567	0.833333333333333	0.598300128611402
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	1419161.07754	1265419.79658	1173732.60509	1370997.5038	1184114.48087	1398192.91805	0.40606565626767	-1.30021508099	1.59243659423241e-08	1	0.975673000722876
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	26533466.7521	22859460.163	23742645.4675	24695897.3338	23878573.481	25305354.0835	0.820059155097513	-0.286200112367	3.67196073752757e-05	1	0.213871488364712
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	1181533.16989	1054857.39649	1038086.46933	1100621.10014	1162279.23613	1078790.59358	0.837081490637041	-0.256560017613	0.00023505168208066	1	0.192537300151769
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	251553.074526	178265.529633	216516.359785	128024.055898	165398.926548	144533.227383	5.21612230151664	2.38297769659	5.13248130681834e-06	1	1.81203580488103
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	1150209.0423	1009189.85115	1117674.0179	1102475.34291	1080060.15354	1067701.00658	0.856430430459376	-0.223592036795	0.0306793298113208	0.972222222222222	0.174260864841305
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	1221329.69403	1303996.73952	1095841.31814	1289761.94305	806233.542159	1087226.38272	0.383427317744936	-1.38297496766	4.53239405506922e-06	1	1.0381178053267
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	1140240.54975	1209546.00928	1262167.22731	1178965.11992	1206076.72873	1128560.30897	0.515736914123178	-0.955292784048	0.00017608840547852	1	0.729196786590761
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	47846.5831248	32109.0127557	31944.4659752	31243.1219111	39156.9950034	30378.4489578	27.6053445403111	4.7868757023	6.68095882007632e-09	1	3.60022216367825
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	1111597.66964	913583.165934	866950.037813	848790.265643	926572.816625	821103.053874	0.968400197392178	-0.0463247214812	0.657263065370778	0.555555555555556	0.0440460597069784
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	1456199.56175	104964.069941	97336.2294499	104605.556424	95500.396841	99849.2367145	0.30512511477669	-1.71252716219	0.342649987350669	0.583333333333333	0.538947802547672
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	1005224.02361	1115511.79137	778822.427688	986446.409138	1003398.13446	776695.268175	0.582022865197194	-0.780852263303	5.29903769371955e-05	1	0.581418985141463
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	9854922.94881	6482674.80922	5859843.51476	5705988.14302	5563227.47954	5462295.55606	57.0056998432184	5.83303427249	1.96982129163603e-11	1	4.37719549981688
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	1221771.13564	1096449.42843	964944.549143	888866.765821	1037902.5619	917553.149259	0.942272587160008	-0.0857836218264	0.396894725024352	0.611111111111111	0.0628833476609096
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	1243404.29602	1218799.40338	1128611.61202	1142742.6688	1088117.40756	1078296.13273	0.550691215802315	-0.860684498964	1.05009099792612e-06	1	0.647667430908315
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	38553494.9141	21870219.3649	30227547.5142	36518840.6422	31961508.6657	29800595.9246	0.838207567026717	-0.254620549245	0.11080044312433	0.833333333333333	0.177881580722153
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	908109.849738	869743.791548	850914.043272	772713.774554	836084.169706	874493.599445	0.847370232800664	-0.238935645611	0.00191260213795123	0.972222222222222	0.180500012733624
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	900356.900635	897855.065876	903777.417337	1024031.74612	899991.921244	985415.187253	0.817831875459281	-0.290123801073	0.000207680323280036	1	0.21772774852765
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	1018689.67976	824799.733784	845736.396939	849261.296183	847890.035277	835779.082852	0.835004679225424	-0.260143812658	0.00180693211530207	1	0.192568063642485
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	30418.9364975	32122.4085277	30099.0774584	29950.3336894	33197.3449737	31198.4198974	29.4349145377325	4.87945653378	1.64444193632027e-15	1	3.65546385740243
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	885388.618868	858105.045869	989488.297216	1040051.85168	1052748.59064	1059708.81077	0.454130835817495	-1.13882009475	3.24292578399369e-08	1	0.85318326126374
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	117929.848994	114846.841552	130534.127059	112863.043566	132392.148962	102929.697142	0.793606493163083	-0.333504265211	0.0729379893251592	0.833333333333333	0.283987278112548
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	673805.478106	571773.633761	660551.481643	564262.036432	690844.498573	559426.559719	0.736322891632903	-0.441589540556	0.000576727570222787	1	0.332692821453271
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	956057.181656	797725.559688	937596.946635	870574.809648	1111304.65862	1008120.95391	0.567860424252593	-0.816391724988	4.32744394160788e-06	1	0.610246711536946
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	35731560.9917	33045678.7931	32320123.2515	32555803.223	34579606.6352	32470762.1489	0.644442958885757	-0.633875426874	8.45530027706374e-05	1	0.479884674053844
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	663086.398692	594853.51577	554087.706578	787775.834646	815698.43211	617335.705266	1.08141478869862	0.112919990991	0.368065198402671	0.611111111111111	0.0882111516322113
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	840486.216203	681986.937888	529503.165142	771202.40653	803402.587278	855297.224272	0.87172533536581	-0.198054454984	0.179299966607107	0.777777777777778	0.140873731634202
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	993170.271244	932184.705139	985815.298635	1051300.38039	935197.125681	1009597.20903	0.0258989167846384	-5.27096443094	2.15735544346174e-12	1	3.95254059053588
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	1002337.43709	1061174.43461	943502.232129	754819.500711	1013379.93172	773958.680874	0.588061684009581	-0.76596060216	5.24217465230998e-05	1	0.568859802078456
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	767871.921972	746039.481185	824803.963746	869090.049458	927664.327742	841895.689059	0.756895855833253	-0.401833286894	0.000176211969180428	1	0.301585967475767
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	159979.641098	117462.185615	113818.11738	124554.470916	110300.078942	129056.976669	3.74876121960588	1.90641393492	7.52700978861628e-07	1	1.43650698620287
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	832270.741531	667534.152408	530249.194306	746895.098557	788008.432813	840149.040196	0.86828984352404	-0.203751386302	0.153067576960781	0.777777777777778	0.145484128630818
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	863901.17993	510639.545439	723416.180123	658386.494644	750970.380476	724417.901325	0.756018005163927	-0.403507501114	0.0174960210029732	0.916666666666667	0.301945297612895
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	1184338.04405	793072.918535	667116.871108	639780.363487	586040.77472	730989.044809	0.931333833779945	-0.10262970475	0.685349814477202	0.527777777777778	0.0688561473956184
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	574541.302779	671597.881786	984170.754915	566927.834207	552020.987611	114055.242383	0.505857132673197	-0.983198107373	0.133028094269457	0.833333333333333	0.619464559516589
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	653666.869116	525628.579641	505824.789907	599328.236288	557498.475805	586195.414638	0.731503683246263	-0.451062966289	0.000250238598868807	1	0.338690128886205
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	850058.399494	892102.850303	425396.923026	996212.759726	991253.399046	873892.301992	0.586923819800668	-0.768754835041	0.0105704732910858	0.861111111111111	0.542487696603395
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	834821.222754	548923.102657	674695.857144	577967.210095	565584.72159	767970.588492	0.852665958714805	-0.229947434343	0.106443181219939	0.75	0.163409952006095
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	751929.661335	668262.278693	732719.812806	774353.54522	773757.013871	786187.87729	0.772748123148117	-0.37192984982	0.00718118933274982	0.972222222222222	0.288014023426745
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	533792.33372	463865.185024	427934.123759	482724.160032	496398.991552	338654.121501	1.63068779869774	0.705480599104	0.000170068434519131	1	0.535595007282064
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	805418.143881	581311.524665	747502.510979	620738.977346	718853.600767	628761.1942	0.832590514762938	-0.264320972132	0.0420748304440125	0.861111111111111	0.202540475156434
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	993026.3074	894550.852091	828669.856059	801969.047388	824945.737373	819087.443323	0.745355672704671	-0.423999072266	6.70802816137818e-05	1	0.317567498026836
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	468221.045305	726229.379338	776126.929837	676468.29702	675868.87478	935242.909013	0.6657193655443	-0.587013958525	0.00656409256950456	0.916666666666667	0.428881729296966
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	661426.500036	582634.986441	520251.632006	563152.593326	706355.630844	762569.384819	0.914315381742698	-0.129236204009	0.300014926787547	0.666666666666667	0.0960385737201879
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	40152018.0023	28067120.8803	35558121.0241	29345502.0321	27160130.6213	34483879.7276	0.269446848967544	-1.89192737958	2.92954382942343e-08	1	1.41431146001189
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	91597.2266864	73368.7906673	79766.512846	79203.848719	76189.7902724	80289.9630305	6.79143794993549	2.76371706837	8.17745730776984e-13	1	2.07105172040236
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	74631.6871346	66047.6275083	61576.0262207	63799.4968683	64404.5757237	61733.4002169	9.61143038522308	3.26475115068	1.49345161746347e-07	1	2.43102866729511
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	777118.804568	590129.130117	616304.884852	373005.429773	667757.242456	694322.355138	0.952854953417967	-0.0696714756218	0.796320012427378	0.666666666666667	0.0463720556359162
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	586081.45817	628760.435697	668805.441911	701666.781917	379060.401815	685490.559782	0.962997966943973	-0.0543953425953	0.842199894086512	0.722222222222222	0.0316377175711208
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	757909.04089	651125.002418	743463.855357	655094.30926	485645.745382	477874.481818	0.818111218616778	-0.289631110351	0.109729254058092	0.722222222222222	0.217652765692063
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	568768.30643	695691.153426	408358.508747	381826.431284	450029.008517	440755.737764	1.02225985364452	0.0317619691842	0.769776694879607	0.611111111111111	0.0461425190861997
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	450714.749858	299029.287577	274797.272065	878513.412126	203488.831049	893070.757231	0.439427934247755	-1.1863015107	0.0466132900130693	0.861111111111111	0.720256853050113
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	993655.322443	816602.993085	808263.755189	905716.991971	774258.373724	726586.858136	0.727990879360174	-0.458007719167	0.000386551635825268	1	0.339171010781176
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	129262.592323	114394.942367	106650.098367	110501.164729	111549.165443	106922.671205	5.86751133375826	2.55274872348	1.55456309002237e-11	1	1.9143452164287
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	951253.441792	827226.86212	860902.251382	747233.225641	882139.94826	789408.71781	0.42986528633118	-1.21804348436	4.91750653217305e-05	1	0.930173829649253
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	891654.789611	464726.023414	469492.607099	511284.851979	532750.217041	581668.740135	0.774965348931581	-0.367796290361	0.277775948283974	0.666666666666667	0.437936262904446
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	975734.128018	763839.40718	844873.767911	679025.398735	719052.177696	682518.43655	0.619987292272379	-0.689689449652	0.00011954923714567	1	0.510332270502613
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	510857.836813	600248.619648	629104.725225	757735.902891	702172.141632	655220.798683	0.851913938245955	-0.231220400513	0.0520614456110944	0.861111111111111	0.170897445685708
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	873868.800026	824557.528151	379925.571296	809145.385925	771686.987134	481723.165214	0.694804109457247	-0.525321807914	0.0756291366433977	0.777777777777778	0.366377743528087
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	25047106.6871	20417425.229	21795276.3515	22509947.5281	23277302.7402	26167550.4002	0.686344967806198	-0.542994214917	3.21199905556888e-05	1	0.407082654417996
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	754993.010508	755496.457777	479487.569283	520347.747522	561362.33106	613502.9096	0.765605638773484	-0.38532663941	0.0240903367832548	0.861111111111111	0.28129253561369
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	545042.598365	565105.207184	591199.098667	617272.246895	558886.252976	535383.506931	1.04459191207709	0.0629394385649	0.558562091880258	0.666666666666667	0.0401463358238306
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	810448.583111	737005.093445	777378.046033	823263.518047	744161.921612	806206.230401	0.727996094228062	-0.457997384646	1.18207912311465e-06	1	0.343712329278121
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	838964.576812	672131.16989	612996.189075	638059.581344	559697.316612	561657.47956	0.868239993832245	-0.203834215749	0.0954860818901617	0.777777777777778	0.14827035824859
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	821203.38452	672837.006921	655807.397731	613374.799453	629583.599483	679867.060152	0.785696851075424	-0.347955316515	0.00122011372418952	1	0.257618167151673
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	25012312.7916	20389576.9725	21764596.0549	22496044.7336	23262788.7659	26151789.0881	0.576625335017062	-0.794293869396	0.114209192550281	1	0.8676005512682
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	520575.641921	682629.383123	650576.452485	674697.300928	625043.845137	679868.051972	0.904179500697573	-0.145318885234	0.0877569242552681	0.777777777777778	0.106629267668455
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	17490.1391753	16812.2693573	15637.8953481	15433.1584264	16564.2233868	16070.3617042	1.45390676452312	0.539934755727	5.30350708664907e-06	1	0.402974145167292
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	424243.760563	359437.921969	510175.456991	390835.609934	414420.624617	385520.90585	0.860347949801444	-0.217007849107	0.258251209518858	0.722222222222222	0.222262893217142
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	27533082.3455	25466416.4178	20692611.0394	20733422.4481	20175878.129	19638513.8711	0.862159874490722	-0.213972674821	0.0582822507671536	0.916666666666667	0.153636476123148
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	642643.189494	626243.69028	646537.926567	632937.345694	650484.539819	637378.927092	0.832717352889866	-0.264101206477	0.000521902416822891	1	0.199602085104533
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	287642.409254	261534.862889	278510.84687	323774.435179	300460.197268	244633.169943	2.04441372478762	1.03168718175	1.45729437440083e-07	1	0.775098791254033
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	922914.559811	475003.881721	265661.777594	570796.895373	451428.711402	426732.830725	0.623665890094438	-0.681154738547	0.0577256397901611	0.833333333333333	0.440995573151785
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	29598720.7012	22469057.3592	22041284.4935	13986492.8334	22346253.5324	28496361.4997	0.598992110794915	-0.739391093196	0.00607818446731614	0.916666666666667	0.549120593686129
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	92234.0430459	75176.4851921	68077.9757663	81397.761115	71719.6065103	81141.0959808	7.27151328605059	2.86225563692	5.53009749238532e-06	1	2.11269657047353
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	895023.485978	625715.094415	562713.342909	517112.695087	498997.875617	468645.009946	0.421636629836884	-1.24592788781	4.96235186207572e-05	1	0.924134748752492
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	670315.662386	485756.54597	518330.812714	499153.444041	545934.629818	536127.888598	1.00592062350218	0.00851646757103	0.852799064912067	0.638888888888889	0.0147607162537457
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	523016.363264	396555.251446	457582.525694	529963.364048	550698.040431	538460.869653	0.894647833303496	-0.160608199249	0.141567619411686	0.777777777777778	0.118704292419904
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	714448.596041	734173.895816	658251.100866	679156.743618	676516.303849	689972.786631	0.833492106758588	-0.262759558056	0.00269852152644697	0.972222222222222	0.199915972579502
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	671639.260883	721845.968991	472165.358053	564095.455137	693822.903725	713842.832222	0.682669617955402	-0.550740548371	0.00171899538958742	0.944444444444444	0.407718129397544
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	315446.062967	237667.535374	311248.059426	272207.338074	204008.551859	258642.163546	1.30034986444656	0.37889983848	0.00995489109952481	0.888888888888889	0.290306259818709
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	862738.330661	610998.524938	521399.355545	639649.583069	732574.871652	697434.599761	0.641980943995741	-0.63939762061	0.00231026632854399	0.972222222222222	0.484071972738221
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	600343.323616	713108.006951	525888.744788	623027.927711	640870.757137	722488.279476	0.588666091074538	-0.764478568388	0.00251692217302869	1	0.598946945626824
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	4270790.8633	14946835.0509	6897235.53001	27212392.9682	7532433.64093	7714585.47864	0.427537262547555	-1.22587792951	0.0514543001758319	0.888888888888889	0.746988299066491
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	307548.645585	277545.033912	277462.178369	327288.545007	378179.098925	430745.391235	0.81708115746528	-0.291448712162	0.0568712364462171	0.861111111111111	0.212436305837031
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	47815.7160234	76796.2190172	84714.6735687	91844.9485781	94028.9825074	65934.6781592	1.00261232642891	0.0037638762851	0.849618426200326	0.555555555555555	0.0495770493672158
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	793032.360366	718137.267824	651735.945476	729805.450735	635237.933216	644474.805885	0.724966416082859	-0.464013930757	7.83159467769372e-05	1	0.347721472696425
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	518984.240674	588089.282925	481522.096779	521083.752146	447965.658714	577394.760343	0.92819128751681	-0.107505939197	0.3244177882528	0.75	0.0879714802481839
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	750010.735223	686824.023908	684948.807293	717309.253682	743376.790257	610564.175	0.422809886775696	-1.24191898251	4.43914897444228e-07	1	0.935418780569127
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	488461.889018	516385.38057	504773.120219	502880.655815	468644.947787	604515.308682	0.874618166519823	-0.193274780226	0.0220840851453897	0.888888888888889	0.144420899520398
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	27247731.3366	24580025.8822	24162484.5671	24927075.8122	25563806.8748	24555791.1953	0.554131927017505	-0.851698602737	9.06826158663767e-06	1	0.642567142127043
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	260090.94701	270644.693785	271040.040344	283674.181509	289057.271509	349116.289721	1.15855922413558	0.2123317949	0.12050640533358	0.777777777777778	0.152201142341911
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	728559.411292	628456.503166	704524.109054	518268.868984	333554.370447	537972.232228	0.813528357996355	-0.297735458605	0.1974508550249	0.833333333333333	0.197406479281112
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	27810918.8068	24784619.0508	24762972.1185	25446739.5497	25982965.9205	24976219.3129	0.568062585078204	-0.815878210566	5.92580140235423e-10	1	0.611156588512418
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	72102.8328371	63809.6394221	59489.5559222	61637.6854712	62222.2615574	59641.5973858	8.17962544645417	3.03203478217	5.60567740370986e-09	1	2.26487288331743
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	19202745.6473	24688527.9594	20156501.9662	20543796.7273	21843067.1701	17363417.3439	0.793772198364009	-0.333203061631	0.00399967287778573	0.944444444444444	0.246445429207958
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	534983.75593	120656.222687	259392.102658	409572.281172	470773.506662	415164.553003	0.767125407596942	-0.382465649977	0.486483790495941	0.75	0.192302252911537
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	434498.036399	533146.872657	522410.557317	642883.777136	526518.577216	587781.473215	0.461136975094964	-1.11673274567	1.79217103617718e-06	1	0.838296861151537
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	376183.83255	648177.808014	368337.70749	431931.006468	383647.165382	375680.122223	0.718220312074599	-0.477501640277	0.0171181459820924	1	0.344722541943405
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	23356201.3892	21212798.8669	19448472.2943	22038209.417	21650975.7453	19185989.2699	0.654451880031374	-0.611640976043	0.0557038341562859	0.944444444444444	0.563798241143436
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	325292.897581	262824.13667	288335.043692	289316.092957	271175.637312	361863.020892	0.839611654089779	-0.25220590303	0.0160987115469157	0.944444444444444	0.183455055867879
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	741434.674388	591958.646629	596238.443245	471497.788527	628094.939573	500063.363201	0.426687883871625	-1.22874695019	5.5817917059128e-05	1	0.936199169722617
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	571346.072224	510479.901952	465929.553167	509744.800305	412563.101265	479227.674772	0.710816658178855	-0.49245060318	0.000839107276905302	0.972222222222222	0.373223876091867
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	483570.066197	465068.48772	456628.173363	458079.839165	453047.013932	473420.551169	0.749435888695414	-0.416123028345	0.166375532528845	1	0.428004899944138
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	629665.771952	604930.688802	581611.60519	615786.225685	512899.288678	590659.38706	0.840235604391564	-0.251134174582	0.000992742648397391	0.972222222222222	0.187144872320041
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	435462.55483	397463.806782	469622.72824	584898.019534	599181.878535	610524.49599	0.368148275228573	-1.44164115237	4.79220390748904e-06	1	1.08331482351068
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	672021.199293	498902.214472	562483.032247	475586.292742	631229.392671	596549.350137	0.559036575378234	-0.838985419349	0.00262538278303878	1	0.660896015448124
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	581979.154598	463331.372601	526402.210073	555124.016097	574069.821401	477853.144239	0.936403910655121	-0.0947971353723	0.19864238571236	0.694444444444444	0.0683073877704479
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	603369.018938	608236.102989	456381.994749	437746.194202	447326.536825	405933.405359	0.651350820612235	-0.618493299835	0.00100724449218032	1	0.458097179849844
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	364668.107254	327859.517027	338227.69036	333919.381673	311779.022381	379022.62297	1.068587080579	0.0957044799214	0.0789169470690954	0.777777777777778	0.0733537385265466
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	499841.08101	446356.774555	443578.432581	431711.46381	400007.259666	436621.855978	0.887264158273234	-0.172564404009	0.0195898891922735	0.861111111111111	0.131628440391654
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	684994.299205	597914.86868	561398.931122	496786.369222	543392.761583	531828.952235	0.362251344013911	-1.46493705245	4.02939140470677e-07	1	1.1032404516423
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	11473193.3761	10449103.7689	9358015.96462	9524130.84131	9444760.52914	7465573.53623	2.03458417089357	1.02473396604	4.57423072813131e-06	1	0.773430279386974
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	488575.622916	456117.79541	441945.147629	490179.069084	518071.243262	575270.620487	0.728532539176762	-0.456934684628	9.19770403055667e-05	1	0.340585563920065
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	460264.950144	382905.695276	412609.234258	395391.659936	428430.468074	417078.479063	0.972105040894668	-0.0408158820953	0.511904840885298	0.611111111111111	0.032059639585122
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	282729.902082	309352.33934	324936.192608	325953.716733	321200.384095	352150.195975	0.952980709003106	-0.0694810846422	0.40781309930675	0.638888888888889	0.0575913921099429
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	100478.702103	84523.8444526	93602.7254276	100552.178942	89620.6937687	85555.1177878	4.04128566450215	2.01481433425	5.50442538931789e-07	1	1.49923243984604
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	520071.130915	497513.999057	545968.400094	542147.366005	504630.809207	555251.109395	0.832349948140649	-0.264737881064	6.44438258156528e-05	1	0.198620484501508
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	554058.314105	536870.528733	363677.426908	380505.227044	466140.978827	440671.351673	0.714388284107802	-0.48521967428	0.00386126064259555	0.944444444444444	0.354129817634893
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	22645736.5142	21669920.08	20701150.7496	23073727.6033	21420268.8787	21614632.2539	0.868140359269495	-0.20399978119	0.000124932455461654	1	0.153012432550645
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	450261.224553	418191.834032	408901.219035	331376.924609	400049.448801	418783.232072	0.870127624237787	-0.200701073982	0.0246924084776922	0.833333333333333	0.148069836821835
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	333007.891944	321416.098836	312362.947283	361189.413786	346633.48407	392291.503224	0.802037533023394	-0.318258342696	0.00449046553631745	0.972222222222222	0.241728257398636
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	367244.138084	330872.871506	294596.243127	314034.247452	306176.051843	318777.201256	0.977950512003507	-0.032166633691	0.629398257635843	0.444444444444444	0.0294164139618368
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	481380.754457	339490.188218	534610.773747	517670.751235	381985.30067	466631.472463	0.663893261021469	-0.590976787311	0.00226429080771662	1	0.4298338582484
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	15636253.8135	14432349.4984	13906298.923	14947225.0992	16371024.7568	18537450.5771	0.87433377631367	-0.193743962178	0.0364390843827584	0.861111111111111	0.143596810340958
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	21309940.6979	19109633.9884	18505473.075	19016976.1193	19049959.5483	18845021.2117	0.921311756936563	-0.118238671383	0.0114920717152438	0.944444444444444	0.0884270002733182
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	425231.729351	443734.916159	490756.167195	516173.702117	463635.738021	482938.4532	0.707644821319386	-0.498902665503	4.08102109468221e-06	1	0.372950197145325
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	200497.402851	316397.890532	341442.947933	349780.107969	323986.434416	339333.606388	0.7877849433755	-0.344126251336	0.0616729048849588	0.833333333333333	0.252781938427409
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	457300.97564	410212.697884	459399.431234	439806.328903	470544.351011	498164.161556	0.618163549959966	-0.693939506758	0.000424447022153586	1	0.531161881549002
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	21223922.4343	19601272.37	18907462.5196	21114362.3647	20719185.5993	21402453.9012	0.361598946967224	-1.46753761848	6.32588197477046e-12	1	1.09940803513561
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	229208.928428	217249.784734	212341.970336	211396.103183	196448.022762	202183.197058	0.847085177335383	-0.239421050075	0.101783109825913	0.694444444444444	0.201793712752766
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	388485.013227	278877.626923	204618.225631	224627.433276	222016.678605	133154.56649	0.977803192058459	-0.0323839798262	0.969115887119269	0.527777777777778	0.0427487687135811
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	345778.089166	311490.266078	310453.07934	360971.603265	306774.577858	303742.15327	0.945960291975384	-0.0801484692218	0.286583250228332	0.388888888888889	0.0623720819925149
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	25228.1838201	15772.149316	19943.0128592	15804.4609541	15822.7367378	17487.6729523	19.4405085957944	4.28099405761	1.3597836785875e-09	1	3.22026075617359
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	303238.345773	281241.814294	269718.059495	324937.790784	307137.492896	381178.770578	0.861435786816289	-0.215184835865	0.139322499926967	0.694444444444444	0.173165954850566
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	282117.269808	380820.206895	363822.063082	418612.051962	393243.51247	333050.226143	0.786424584846085	-0.346619671631	0.0266212407931282	0.888888888888889	0.266750810418541
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	28635.1258408	18474.8504098	17799.5953759	15426.7478803	17840.5696419	13310.5266255	18.9113457974143	4.24118012905	1.75624890372493e-09	1	3.19116583417138
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	367608.612288	327545.338282	362887.173727	371967.598494	284573.441312	370743.774178	0.861758834543804	-0.214643911057	0.0401320310656268	0.861111111111111	0.162634495538783
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	332715.664727	329697.576331	479470.566991	329039.745171	475033.225427	317138.738828	0.602342627170202	-0.731343734305	0.0042397686135414	1	0.564419783791364
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	444734.310339	320034.071306	415151.96816	481790.989517	389988.689555	365523.479248	0.566875505394986	-0.818896163018	9.38796302077535e-05	1	0.605347507623012
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	12682027.6971	15003667.5172	15044293.1282	16210621.3859	19086012.0609	17003375.7617	0.129335647175871	-2.95080813284	5.69815838135309e-05	1	2.29339953385116
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	418744.508176	419213.801032	409071.224197	479201.732564	373667.63595	416610.907914	0.497730383428198	-1.00656363738	0.00013369457389696	1	0.769489658975173
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	247109.566482	270949.954031	276128.808127	262942.493459	286197.724708	281235.757593	0.912934541084701	-0.131416674588	0.170696329979874	0.75	0.107540399028124
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	534028.491242	480853.461879	427141.016877	465995.091221	437924.364326	399503.323188	0.76585322106122	-0.384860174719	0.000570382310499936	1	0.285716300000543
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	31822.2826044	30483.3031587	34338.5753502	37019.8350815	33859.1233519	42072.0391862	9.40053154918946	3.23274233569	9.96719398318803e-12	1	2.42314896750484
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	494769.598428	473440.874418	430658.192855	458720.229271	393374.156508	436311.489089	0.716783983296753	-0.480389694485	0.00458984370215077	0.972222222222222	0.372499974394063
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	212933.06118	176319.785905	149615.401843	156194.248488	145435.790175	147655.724912	0.540779795708797	-0.886886843369	1.72878824514975e-05	1	0.659618779655839
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	438426.356553	393658.704047	422814.997026	382374.96437	387801.869539	451424.287752	0.834505586945855	-0.261006386543	0.00197308051562816	1	0.196426419093245
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	334207.754753	347685.251619	412507.396483	450401.991901	382351.954452	455312.625953	0.506259629814802	-0.982050649526	2.14475036913508e-05	1	0.741580289717308
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	277540.05732	243323.553446	232637.184515	270813.618622	228837.032048	247487.104769	1.0805276616098	0.111736005799	0.164749415030346	0.722222222222222	0.0826588240524922
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	321846.279283	189090.144099	191291.868622	108915.530867	190975.281385	170757.966029	1.67957011727693	0.748092025246	0.00884604316106686	0.944444444444444	0.610359010323046
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	434834.481774	405102.520962	388076.233526	427420.50304	412078.922261	409675.806885	0.762930913765745	-0.390375673319	1.05482092833855e-06	1	0.292889466729388
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	324366.394935	304851.443469	331600.254565	332402.533896	307245.720359	395027.620384	0.978189078957141	-0.0318147371656	0.702539306421644	0.5	0.0257257019176617
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	442506.887084	386078.65371	340941.827737	388445.467736	394713.576611	329044.887426	0.686901206078552	-0.541825477285	0.000791904250855362	1	0.411691044663813
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	206649.119215	231498.498102	141984.129276	166291.506656	163333.26086	188041.636718	0.743232738648582	-0.428114042513	0.0393291596219242	0.833333333333333	0.335858665232335
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	267230.831668	351135.073197	314455.53782	316971.912268	297376.011342	334720.882243	0.843586211671123	-0.245392580263	0.00737214044342983	0.944444444444444	0.182532913156982
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	7138.68785649	10200.987513	8856.11759772	8265.33469228	5902.37944456	6629.85351616	33.5785488741228	5.0694679792	7.82428081322625e-10	1	3.81192489591352
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	400205.60055	337916.364113	357002.845278	348404.260739	361484.785475	332990.390422	0.761854358357252	-0.39241286693	1.988756936149e-05	1	0.292910086276227
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	328230.212465	246200.044418	236202.045008	232669.467448	251542.156981	279687.697696	0.786708482207286	-0.346098956215	0.00557946711058789	1	0.252774959606061
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	19528058.3062	15748289.7034	15288064.7628	15412725.0511	17351100.5958	16971272.9473	0.651933434286845	-0.617203429399	1.60774453375695e-05	1	0.46285239126675
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	430283.798599	426859.877171	338285.991202	333898.494269	287278.45823	312441.837768	0.6910372269065	-0.533164662672	0.00259562413755481	0.944444444444444	0.398755331598015
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	244982.458329	238948.214763	279038.594263	224773.588591	201851.846736	241769.641777	1.21069001275073	0.27582952208	0.0536317737147591	0.861111111111111	0.198116775752285
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	20076355.5795	13940144.2707	14426012.5095	12888029.994	12514613.6137	13094172.9154	0.639565665903139	-0.64483560285	0.000776399384606263	1	0.472736385844182
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	192028.469811	125572.320795	146519.344971	219803.505722	233721.831281	204218.635731	1.04084771960839	0.0577590117343	0.73214107434711	0.416666666666667	0.0499262893189273
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	14270292.1609	12355179.0602	15962522.4023	12899196.9691	12687701.0175	16764569.2042	0.783744723249654	-0.351544270232	0.00429548779848546	1	0.257574241384239
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	327622.340117	247356.01864	304674.819754	180376.797531	244386.906145	212505.908675	0.80983443390347	-0.304301107633	0.121720352760602	0.777777777777778	0.232269694226258
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	238823.618087	216113.055339	214567.634456	230782.935868	218928.780679	222545.816117	1.06229367405097	0.0871826583525	0.184300434970624	0.694444444444444	0.0631618438979678
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	18105400.1234	16004671.3109	15923667.1413	16793083.5386	16889824.9167	15971424.8304	0.443842014252827	-1.17188185483	1.48912998825224e-10	1	0.878384030683494
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	4756.65842914	5697.43624898	6277.2326895	5288.01354441	3778.78892327	3465.83083892	56.1350545428788	5.81083006396	3.54933533103389e-11	1	4.36249110038024
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	360002.663824	396034.634721	382668.84289	381298.413565	360198.778026	367885.942353	0.636474130519472	-0.651826217885	0.000333487404985097	1	0.497220530843536
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	122474.863922	69587.33079	78223.4969756	75529.8560756	72960.35416	70291.2662216	3.37969301694082	1.7568922101	1.06393856756373e-06	1	1.32874555585861
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	16097.2520674	9973.86431628	10749.6068224	11911.0742489	10719.2085204	9238.69311331	20.0749076394491	4.3273214451	3.35445678661955e-09	1	3.25678720307269
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	576881.325764	537949.080148	511491.288575	545075.361974	559880.753389	479822.879342	0.0508382575113449	-4.29794160717	9.61881136579415e-10	1	3.22864573955576
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	331341.177296	293920.597011	293423.784872	259581.208861	398054.68256	355081.469071	0.559458416109292	-0.837897193538	4.48503055199918e-05	1	0.625620678297752
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	268371.457376	286767.877259	285220.037196	287683.925916	263604.386164	250462.31286	0.823696145064408	-0.27981585803	0.171896947117138	0.805555555555556	0.261240582377982
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	116992.901846	97606.5869795	98097.2421605	85395.5795658	113114.745228	84772.8150002	1.74984601511477	0.807227971769	1.64812332825367e-05	1	0.609306182080104
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	409555.530863	216349.995466	201584.07055	377228.846679	343374.585863	357393.005933	0.34100101295331	-1.55215207006	8.76792244110712e-05	1	1.13657140955377
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	42452.6368348	42997.050404	38916.0594402	46932.4801226	34289.321242	37517.5126789	0.973497727379463	-0.0387504838948	0.690542631347419	0.527777777777778	0.0322572008603709
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	328696.695352	285026.868776	271326.66136	270053.632568	300066.794035	309483.777078	0.847774621989587	-0.238247314715	0.013439536519531	0.944444444444444	0.181367305909756
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	17505117.6141	14448746.6798	13873780.1564	14423668.0773	13286499.023	12701475.9965	0.60496057233458	-0.72508697556	2.13801264874099e-05	1	0.538971036897648
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	286155.346992	226943.402576	249145.070241	217544.123374	225279.681631	208272.73775	0.76995541191425	-0.37715319307	0.0278727305581367	0.861111111111111	0.297977090368779
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	239407.796536	369186.728558	321602.797793	247743.853195	229630.932775	270592.916807	0.249267853341769	-2.00423125624	9.90479844319253e-08	1	1.49628842063157
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	229992.426546	209051.682346	215337.427178	213554.556179	242327.762305	214190.600851	0.813546382726701	-0.29770349426	0.00444490613703118	1	0.227656059123827
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	180487.22903	214470.849863	221845.559326	205064.516851	167548.478328	275730.87295	0.958009533144203	-0.0618880826092	0.680426899252502	0.583333333333333	0.0446585908884935
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	269835.767346	205638.979378	228543.289676	241828.905851	242714.769426	243791.321409	1.03801718165156	0.0538303239254	0.389099058323812	0.638888888888889	0.0426632251880331
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	348887.164284	286658.02237	325956.749792	318434.870835	330590.92802	298995.121008	0.745376066097047	-0.423959599777	0.000251467602417676	1	0.320205293843149
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	399327.308798	327951.692504	258876.019558	351263.123452	335152.563494	345676.74101	0.32725239337152	-1.61152435148	4.12285637404055e-06	1	1.22291803866669
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	17172489.3284	14795045.2497	14533520.5712	14485828.4423	15204580.0952	14283117.2646	0.050171076622497	-4.31700029251	7.36018839120277e-10	1	3.24263120229208