ID	Name_des	Formula	Molecular Weight	RT [min]	ChemSpider_Results	mzCloud_Results	TCM_Results	neg_FB1	neg_FB2	neg_FB3	neg_FB4	neg_FB5	neg_FB6	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	183822.406623	183944.538654	207614.688519	172234.469812	164049.134648	171034.45178	182366.697725	179507.993843	219098.955794	208830.605641	220604.569583	186373.999405	0.904675159219608	-0.144528236737	0.0823476486837227	0.805555555555556	0.110603140280073
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	220836.836641	197765.114697	194338.691752	190173.303637	141491.638004	189083.962861	216167.685534	241941.165703	290860.68105	319735.080699	335238.254672	328884.420024	0.654242667835947	-0.612102243953	0.00147792262754882	0.972222222222222	0.46567432143316
Com_1029_neg	sulfoacetic acid	C2 H4 O5 S	139.97785	0.915	Full match	No results	No results	200961.152555	192737.336666	246425.091999	238662.910491	200136.762842	217345.56159	155723.881647	184821.599779	329352.845159	166796.135637	156232.245028	309325.615374	0.995405263344861	-0.0066440794	0.77832067033547	0.666666666666667	0.0480312467347094
Com_1034_neg	3-hydroxy-L-glutamic acid	C5 H9 N O5	163.04762	0.981	Full match	No results	No results	56065.6802857	60434.5318065	41177.959489	52232.6838131	43372.8399259	38972.8233537	70535.5724066	330890.889155	55130.3774487	67018.653217	287948.935675	50669.7360131	0.3389683332426	-1.56077759323	0.0781236185431058	0.861111111111111	0.85275696049173
Com_1035_neg	Melilotoside	C15 H18 O8	326.09932	7.446	Full match	No results	No results	228472.097597	239289.860401	238940.518501	254468.302175	219835.004754	256310.275819	318841.27225	255463.816871	307609.838416	281793.060849	265359.132109	256119.923094	0.852911885784441	-0.229531390282	0.00833267096455868	0.944444444444444	0.173515286156373
Com_103_neg	Palmitoleic acid	C16 H30 O2	254.22386	14.191	Full match	Full match	No results	11907001.9222	11738019.0446	12177505.6909	11140236.6163	10365624.5073	11533644.5937	11934618.9592	11735768.6094	13115711.347	14004809.7472	12685670.2849	14006416.716	0.888737351791126	-0.170170971956	0.0145289771961183	0.888888888888889	0.129744369878811
Com_1045_neg	Tridecylic acid	C13 H26 O2	214.19272	13.643	Full match	Full match	No results	189238.266613	185125.782204	123826.516611	156169.224983	109108.469792	175198.493646	252827.231377	221885.053595	203561.49465	152243.55547	253681.251619	132219.151688	0.771664802491647	-0.37395379247	0.114129891319652	0.777777777777778	0.277219788611912
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	162246.049081	207504.488233	166162.835694	192000.23304	111830.233041	175386.157355	273212.585264	266846.089353	256373.115459	246526.450285	237590.908664	308872.115842	0.638679007814171	-0.646837062288	0.00202848312276456	1	0.511233607743904
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	180433.123652	193459.573328	162146.178589	207034.913598	187545.162874	227714.225914	230777.927868	250864.195809	201020.853807	229914.209036	221044.460254	204198.371819	0.865836332134745	-0.207833754847	0.0329742145901024	0.861111111111111	0.162360837590792
Com_1062_neg	Pranazepide	C26 H19 F N4 O2	438.1474	0.951	Full match	No results	No results	250141.218482	229467.358845	217308.735842	173698.715866	210727.973177	236057.305576	311663.18925	277052.372672	304108.180632	304558.675794	265520.038653	250902.194515	0.768699808710783	-0.379507785435	0.00228513458461721	1	0.29436620886724
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	187663.999023	192921.885428	187904.18641	185725.36545	189589.983008	194770.266068	208645.386987	226797.016722	188016.69771	197025.014393	213836.573078	197838.869444	0.924048900717425	-0.113958893727	0.0365416507854021	0.916666666666667	0.0853487682264693
Com_1067_neg	Podecdysone B	C27 H42 O6	462.30012	13.39	Full match	No results	No results	116736.786309	107776.759163	110755.068563	107462.606751	101450.713843	111733.905946	180781.533431	173108.087972	151932.406389	140708.133271	166990.630928	151138.882553	0.679945329823241	-0.556509342	3.76436906140217e-05	1	0.423118771606409
Com_1068_neg	ingliforib	C23 H24 Cl N3 O5	457.14171	0.929	Full match	No results	No results	157375.120368	162322.670033	199572.726156	138806.081356	137045.013104	120821.554989	204023.624965	196366.887062	175083.999603	303175.186582	210789.219154	188011.395179	0.717008839413263	-0.479937190048	0.0112781213096422	0.916666666666667	0.363682431954765
Com_1071_neg	anticapsin	C9 H13 N O4	199.08389	1.199	Full match	No results	No results	146668.31019	192219.840876	101953.108869	125708.842529	110435.743381	103097.511034	243046.017045	222878.439276	174000.23125	163366.745165	191596.372836	158776.534718	0.676178789302708	-0.564523333089	0.00929617720614475	0.888888888888889	0.44808789036853
Com_1075_neg	4,4′-dimethoxy-2,2′-bipyridine	C12 H12 N2 O2	216.08921	6.583	Full match	No results	No results	203542.944928	211622.733117	253046.579027	248779.556888	225516.804724	242031.706594	74393.9546862	64052.2552696	69040.9501463	64899.4461815	68243.9241055	80904.1586084	3.28452286707586	1.71568380973	5.15203988544409e-10	1	1.3141414660664
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	187678.12353	198132.84922	147958.076423	184062.331979	133915.771471	171121.626895	296790.873053	271289.633014	277558.719915	52915.0218389	231329.413016	287629.967352	0.72159361234846	-0.470741527184	0.499991394314958	0.833333333333333	0.22739292808005
Com_1085_neg	nicotianamine	C12 H21 N3 O6	303.14224	0.995	Full match	No results	No results	76737.6856133	78729.5480608	75815.6982493	82218.1273013	72593.6944148	76763.3279163	340542.910809	219861.656755	122057.019726	58148.3812772	40025.3706721	38330.5966405	0.565173789626012	-0.823233533769	0.572471823515194	0.5	0.280916538901998
Com_1088_neg	Tretinoin	C20 H28 O2	300.20796	14.05	Full match	Full match	No results	153264.205212	155078.208158	124502.028566	124801.880594	125166.702761	150803.563124	182301.506423	155900.889614	165445.193491	174523.067064	178899.308647	201239.025553	0.787687334859691	-0.344305015918	0.00223289183915391	1	0.266281321224958
Com_1093_neg	Ethanal tetramer	C8 H16 O4	176.10446	7.58	Full match	No results	No results	230933.800607	168853.199331	244604.648155	194888.390439	161673.602316	164326.454327	237953.280875	220610.414069	212556.029802	214851.211216	229998.088348	203935.505622	0.882851803861173	-0.179756808518	0.126448412427866	0.694444444444444	0.151785681954437
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	5487236.66482	5859038.64712	5609802.77218	5416998.47581	4422282.63525	5433808.18842	9096875.58785	8817394.52569	8219461.32318	13380948.7019	244583.720689	7934466.02908	0.675752713386465	-0.565432695184	0.93485910944895	0.833333333333333	0.139534922062034
Com_10_neg	Linoleic acid	C18 H32 O2	280.23929	14.418	Full match	Full match	No results	164930235.802	165124296.432	177038398.281	163637608.675	149437802.373	168339748.535	231263773.391	232134728.617	216084185.511	222055380.962	207238742.076	226267711.085	0.740430805170611	-0.433563175986	1.5644639970525e-06	1	0.332615747236648
Com_1106_neg	kalkitoxin	C21 H38 N2 O S	366.27104	15.361	Full match	No results	No results	105658.274876	80216.4928288	62103.9488792	114212.084044	101015.570197	124339.183728	104650.822968	96988.234164	93913.5938323	115463.638085	83795.7481058	135905.620774	0.931550824947804	-0.102293610852	0.519571558595801	0.444444444444444	0.0933630592997964
Com_1107_neg	11(Z),14(Z)-Eicosadienoic acid	C20 H36 O2	308.27056	15.019	Not the top hit	Full match	No results	135578.437401	134484.424145	158248.629369	132387.659864	121823.596753	142831.150985	214754.32066	227284.756041	243260.777503	271116.567866	261220.971957	273672.419319	0.553442276803089	-0.853495240957	7.75164067349028e-07	1	0.652996833845413
Com_110_neg	2-C-methylerythritol 4-phosphate	C5 H13 O7 P	216.03956	1.208	Full match	Invalid mass	No results	6995446.10012	5175269.24305	7632982.70858	6150810.28193	6360295.26002	6395334.80049	10710098.3285	5314010.67598	7806492.77642	8481982.94375	8063631.7494	12848630.089	0.727294504237492	-0.459388420195	0.0696345232961143	0.861111111111111	0.318850857490025
Com_1118_neg	3,4-Dihydroxyphenylglycol	C8 H10 O4	170.05773	1.196	Full match	No results	No results	111648.433055	182703.256187	172713.364099	168882.164619	166273.486981	195058.629157	252928.91719	205804.587685	195950.489131	167770.991532	188698.194407	201991.145164	0.822061574585032	-0.282681635261	0.0671211440244294	0.861111111111111	0.226808061258791
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	17084.305995	10134.0202936	11087.451488	10822.2665752	9728.27371221	10407.674392	178292.118218	126849.248755	204560.358865	273594.722315	221058.596089	242998.59197	0.0555287533905404	-4.1706211817	3.91594229388116e-09	1	3.18480181279017
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	172658.067214	172733.343309	190805.346558	169982.148194	185485.284528	173572.499976	187039.07054	195400.390177	234153.230848	194398.82607	174169.584007	189385.774628	0.906934164400372	-0.140930267552	0.0716173431314411	0.888888888888889	0.104563540659254
Com_1127_neg	Isofraxidin	C11 H10 O5	222.05222	8.521	Full match	Invalid mass	No results	168058.352809	162450.128033	166230.236035	180646.142445	171818.031616	174958.275686	214255.950157	195272.460991	209420.583824	243373.106868	199621.351839	219720.66318	0.799087025338536	-0.323575465091	0.000375869092787517	1	0.245637165367271
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	214896.340307	219850.423836	207533.624978	187896.723203	186028.720455	217785.248937	23313.142693	19940.496564	21575.0882395	22658.2602842	22452.4217519	28118.487621	8.9382143807615	3.15998664782	5.24053738565075e-11	1	2.42417282899153
Com_1136_neg	13-KODE	C18 H30 O3	294.21855	14.033	Full match	Invalid mass	No results	169093.392375	182495.834243	169344.828653	148717.338774	135404.796932	169933.372154	247969.675167	212389.079663	242459.896415	265966.740899	243214.405887	241599.071984	0.670741827916349	-0.576170522586	4.41939950264784e-05	1	0.444441814315767
Com_1137_neg	Isochamaejasmin	C30 H22 O10	542.12351	1.118	Full match	No results	No results	107794.771937	99688.6946627	138397.921902	178945.404694	134553.183455	95629.6810909	249907.411417	236719.003624	198674.173874	199394.644411	242815.896012	260900.716554	0.543793730927538	-0.878868575396	0.000602688778371815	1	0.694675851906781
Com_1143_neg	Coumarin	C9 H6 O2	146.03647	7.103	Full match	Invalid mass	No results	143678.949507	138421.021295	138153.860764	145463.67577	128613.075392	163200.85925	164850.276851	173044.281809	154555.383303	150790.2121	168994.145232	148513.650858	0.89256650700263	-0.163968423507	0.0207060189599461	0.916666666666667	0.126654362231385
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	162654.7774	118040.660283	133291.363961	113773.572242	159290.264758	124576.588485	235148.305374	225406.071583	209972.05965	155947.833306	162945.803471	186927.984441	0.689955002458756	-0.535425819731	0.00277025289750684	0.944444444444444	0.408154119843532
Com_1158_neg	DOG	C19 H36 O5	344.25542	12.662	Full match	No results	No results	126073.508183	140081.282069	149104.736398	144074.62809	187641.642391	126053.620384	21666.1235516	20698.6073992	14808.1110224	18253.7310539	20184.0640347	18987.343253	7.61819200579969	2.92944864946	2.77062776505673e-10	1	2.24165110865306
Com_115_neg	3-Oxopropanoic acid	C3 H4 O3	88.01588	1.167	Full match	No results	No results	8794709.05955	9286053.32475	8902506.79855	9509678.41081	9218146.88899	8991440.65156	9313156.0525	8149241.89833	7818744.09714	8457119.5211	8472614.51094	8312494.44665	1.08271745459549	0.114656807086	0.0179836904249146	0.861111111111111	0.0892110323949923
Com_1160_neg	Quinalphos	C12 H15 N2 O3 P S	298.05353	12.897	Full match	No results	No results	34128.8280948	24999.2824481	31127.7779485	56666.2096798	27409.0419531	27458.3982755	30238.456607	25798.9874039	28245.8823048	27200.8294718	30730.7834191	27561.2891502	1.18856179308991	0.249216910657	0.325807560425441	0.611111111111111	0.147963961251639
Com_1161_neg	hydroxyacetone phosphate	C3 H7 O5 P	154.00276	1.007	Full match	No results	No results	105913.872863	207987.425671	153464.095087	160194.512082	130869.389088	165339.592972	204171.304672	182779.298348	156882.268074	171361.712406	175221.625739	146837.999785	0.890590637980844	-0.167165648848	0.246108795038768	0.694444444444445	0.146845672423804
Com_1162_neg	Maclurin	C13 H10 O6	262.04854	0.972	Full match	No results	No results	73280.4760404	71294.11874	77389.4811978	77708.3600384	71898.8014277	76500.1742646	255993.848189	252746.446525	227590.035257	224550.776339	186353.986831	206307.735676	0.331036005783811	-1.59493995175	7.18702723931926e-07	1	1.21585405581636
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	9309632.45974	8321827.80728	9266471.39984	9299198.80634	7402598.20755	8538418.37587	9216137.77428	9551514.18886	8518733.57228	9146231.35458	9235989.35907	8896146.97484	0.955527954880832	-0.0656300136491	0.272406747623123	0.555555555555556	0.0536404683064599
Com_1174_neg	Phenmedipham	C16 H16 N2 O4	300.11008	10.445	Full match	Invalid mass	No results	154924.186731	143745.593246	157786.859568	174955.987076	154464.839976	172443.019864	222640.819866	197794.757666	208761.295224	201621.409233	207798.252673	174943.85838	0.789676798909697	-0.340665790987	0.000368213808600592	0.972222222222222	0.260652273859077
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	156279.918588	163135.988949	165788.983961	155159.20498	130700.193517	143054.324449	203847.96753	197406.058235	175533.067352	193866.97386	204387.02048	177991.844276	0.792794888407989	-0.334980434195	0.000576595792182569	1	0.258216490896033
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	168154.370671	178293.580554	180310.346235	184338.15651	167509.208651	174242.427002	7360.74936726	6478.25259934	5209.71500764	8111.64316707	6156.63187853	4959.76632699	27.5061978886254	4.78168482828	5.34027729572304e-08	1	3.67864394773424
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	151951.838383	150998.806628	158067.854004	149016.104392	141718.116767	132895.206191	201191.856676	176503.314074	171961.202943	198134.606052	197938.896266	189565.776633	0.779222508519905	-0.359892743364	5.06616886087219e-05	1	0.27538503765189
Com_1199_neg	Sesartemin	C23 H26 O8	430.16479	10.824	Full match	No results	No results	133131.8712	123988.024525	115221.972533	120900.628621	124409.073247	138585.733514	179207.292385	207231.252856	200951.849245	175001.15265	179162.834721	190688.682875	0.667910740366513	-0.582272781162	1.22759006578953e-06	1	0.44583847152285
Com_11_neg	Oleic acid	C18 H34 O2	282.25498	14.821	Full match	Full match	No results	76389005.6158	77239668.1597	81426724.2471	69517216.137	70387930.0044	77068774.3385	136993145.779	147687784.201	162068970.822	171847954.643	158697748.146	164212022.962	0.480112221881247	-1.05855643274	2.08652071448058e-08	1	0.809544090642527
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	159091.936283	145300.640674	121938.824151	134782.713379	180028.391751	120349.289425	235083.633953	204473.067854	173238.783988	182975.850464	185142.122113	155884.605895	0.757823067035643	-0.400067040827	0.00898042622335059	0.916666666666667	0.309156856571359
Com_1201_neg	Allopregnanolone	C21 H34 O2	318.25678	14.674	Full match	No results	No results	106113.57255	123600.274724	123695.306296	135396.519847	106423.874007	136687.374131	117992.984595	167317.552704	202227.63928	154413.140818	193448.990083	213755.858865	0.697624381415797	-0.51947763285	0.00992539414195711	0.888888888888889	0.382833356337329
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	80661.5234217	80290.6570812	131852.681363	82076.559924	67191.8654221	77937.3929295	103933.338216	142320.425339	202315.287224	229771.62175	166128.211715	211647.709424	0.492379992189546	-1.02215595564	0.00124495904048999	0.972222222222222	0.77203609736437
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	119991.600568	145099.796156	147695.441742	131299.717478	173114.562046	148994.434447	161820.906948	166847.878612	163765.960586	181340.269198	178879.285481	172018.500709	0.845338678981476	-0.242398632079	0.0171371899774216	0.888888888888889	0.191874410007298
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	182660.356791	130776.065872	148334.898443	138619.361338	115737.289268	135462.127655	216884.642267	190812.38065	183917.097997	176538.234699	131991.179638	110343.11103	0.842752452495237	-0.246819174283	0.234403807918191	0.694444444444444	0.172094534291509
Com_1211_neg	N-Butylbenzenesulfonamide	C10 H15 N O2 S	213.08182	10.917	Partial match	Full match	No results	106980.926054	106120.611312	141931.721794	135378.707659	121248.625684	113262.662974	196404.453602	154424.045775	133059.164258	25099.4235523	150993.397012	140754.128016	0.905322742914083	-0.143495897613	0.866021183527392	0.75	0.0834608772058579
Com_1213_neg	Bioside	C20 H30 O12	462.17267	7.031	No results	Full match	No results	170981.805141	177333.277381	150470.1463	174501.27574	124091.949425	169001.888441	193854.359804	182421.004461	177348.887098	193714.307126	163295.972127	158533.020996	0.903862393664093	-0.145824945134	0.145684793551804	0.777777777777778	0.11664537953325
Com_1215_neg	mechercharmycin A	C35 H32 N8 O7 S	708.2119	6.734	Full match	No results	No results	122765.021817	145843.262297	164419.775099	164913.845994	135961.868913	149355.048886	204018.600601	210959.915315	183852.053309	201430.206706	109497.2584	175526.613649	0.813849919143311	-0.297165321121	0.129794062981293	0.833333333333333	0.211613023774512
Com_121_neg	Biacetyl	C4 H6 O2	86.03661	1.049	Full match	No results	No results	4943056.23573	5122950.6631	5146448.58045	4665803.57099	4885102.23576	4536335.23713	8855126.00682	8570442.85948	10409792.9069	11969826.3375	9889191.1204	10469687.7065	0.486996608017683	-1.03801637107	5.02995971173735e-06	1	0.7893842820791
Com_1224_neg	Mirabegron	C21 H24 N4 O2 S	396.1624	5.817	Full match	No results	No results	158027.786681	175004.711573	162620.92448	169213.869858	160320.161325	182362.544741	193984.666845	178401.802887	175415.942795	176359.172663	190604.560895	170253.254804	0.928600905967648	-0.106869406451	0.0368176779855518	0.861111111111111	0.0821187881963936
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	124553.284688	132577.407717	99646.3878522	105143.101355	94165.6103604	105267.714723	214294.129542	171542.646243	121842.479354	130693.972844	115817.851339	108988.214412	0.766183238518931	-0.384238630037	0.0802457471183281	0.805555555555556	0.269931391937782
Com_1228_neg	pseudouridine	C9 H12 N2 O6	244.06879	0.916	Full match	No results	No results	115967.058309	81140.6460778	94302.2004931	77026.8604128	90623.2460539	90292.3424117	110284.632873	97869.0851985	84145.2523719	97019.4341582	90964.9786542	92265.0079387	0.959486328504379	-0.0596658449435	0.516654258808007	0.694444444444445	0.0518881932497245
Com_1231_neg	12-Hydroxydodecanoic acid	C12 H24 O3	216.17192	12.193	Full match	Full match	No results	158691.128541	166237.624322	187876.070047	181892.395855	149900.156558	134951.082931	60123.271966	52747.9916071	57652.1711246	55254.9711452	58946.7159748	56011.7347655	2.87479454989577	1.52345885608	5.60434698094666e-07	1	1.16101994648327
Com_1241_neg	Trimethylolpropane diallyl ether	C12 H22 O3	214.15637	11.221	Full match	No results	No results	138425.020433	133117.038987	155164.553826	154170.907341	128656.306133	124239.774549	23391.9250464	20470.819315	22917.8173394	18608.7551874	22604.9048113	16156.4143275	6.71582222976025	2.74756404212	1.46380506292044e-09	1	2.10989577887861
Com_1243_neg	Asperuloside	C18 H22 O11	414.11527	7.067	Full match	Invalid mass	No results	138108.074208	131194.043604	133590.121634	133528.970135	136718.45598	131166.839824	160939.137084	111450.019872	142022.346157	158553.130051	95608.0947304	142990.179954	0.991058730761072	-0.0129575399306	0.928279856188903	0.666666666666667	0.0175945400386056
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	152428.936176	168562.958867	144044.805838	102565.722415	133162.625435	142668.440117	189940.419436	170183.054624	169724.126356	202054.844603	223372.5864	151850.579215	0.76182276044089	-0.392472703961	0.0119914972506656	0.944444444444444	0.304801533829413
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	126521.718767	88877.6972557	174833.055573	166403.448254	163784.948148	158959.516489	82679.8171142	91725.1372272	72244.4178478	118165.845637	73655.5241878	123849.208093	1.56384347437677	0.645096120036	0.0107623110198336	0.916666666666667	0.491529125474298
Com_1256_neg	3,4-Didehydro-2-pyridinyl dimethylsulfamate	C7 H8 N2 O3 S	200.02584	1.234	Full match	No results	No results	145907.29433	130458.715475	157892.75756	143212.129447	94820.4391283	139361.538516	200876.629138	149032.367714	174752.287639	172910.081752	97282.0714678	160659.016971	0.849442485526358	-0.235411826883	0.25775098974552	0.833333333333333	0.168368461684459
Com_1261_neg	tabersonine	C21 H24 N2 O2	336.18226	14.085	Full match	Partial match	No results	134060.458375	120297.807901	108307.358405	125876.621699	102876.849075	94858.3813183	146387.524516	140648.738796	146450.566892	159069.770419	147518.293369	204936.037416	0.726211151600961	-0.461539010748	0.0022222491413321	1	0.352090580338636
Com_1264_neg	Linamarin	C10 H17 N O6	247.10462	1.043	Full match	No results	No results	60651.6796951	126056.607689	140218.270441	53795.5582505	86389.4933923	104345.130791	205328.534978	192513.596304	152438.495087	188975.889009	191449.86045	204066.64149	0.503586824446637	-0.989687557172	0.00447960734887063	1	0.819469395094484
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	159609.750442	172003.354525	174926.146664	155732.499805	162263.672686	150028.579313	235477.255573	195544.930597	185705.197583	201857.514184	202383.309431	189587.006273	0.805055393139643	-0.312840041277	0.00063509066938379	1	0.237949760905451
Com_126_neg	Ethyl-β-D-glucuronide	C8 H14 O7	222.0732	1.109	Partial match	Full match	No results	5865553.00175	6050884.08567	5780952.07581	5860575.90115	6029197.56301	5350811.51621	9853862.81384	7043723.95315	8244704.15624	8183763.81827	7926294.67972	8215581.24288	0.706275230731559	-0.501697593214	0.000219979793576999	1	0.379914571835303
Com_1275_neg	(E)-Ferulic acid	C10 H10 O4	194.05738	7.709	Full match	No results	No results	162343.757882	144548.781555	157891.766232	157780.327886	107851.005633	154054.571644	213994.718312	153952.427016	199944.371067	186838.431461	162940.517249	196856.901235	0.793583215221098	-0.333546582738	0.01726978456035	0.888888888888889	0.258275992501947
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	174261.502686	167895.834807	149056.042821	152409.237108	146551.396565	149013.919027	157790.655166	136137.955618	143973.687459	145136.11333	143071.998269	156364.730143	1.06426559849603	0.0898582352528	0.134874395088938	0.777777777777778	0.0680137638135904
Com_1279_neg	1-Allyl-4-tert-butylcyclohexanol	C13 H24 O	196.18198	12.046	Full match	No results	No results	40340.5531245	44364.9107681	47097.4874815	51665.1834568	38734.5925076	39517.9788741	19771.6545045	9174.50368392	12728.2253758	10053.2694956	13431.889598	9322.89915907	3.51385776067899	1.81305579291	3.58358377882957e-05	1	1.42525077298725
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	146522.001129	170092.390103	159582.944022	167817.785125	147931.896212	158337.537809	172850.378261	167093.196685	160867.837675	155883.431329	197375.844715	152555.233536	0.944029488454054	-0.0830961694295	0.256627821006105	0.666666666666667	0.0613057006300466
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	108892.662122	132098.133752	158403.436379	120683.314058	114890.419579	90157.0546993	108809.942361	160775.653914	171555.725667	156339.591296	182707.814081	201151.66868	0.738912841604901	-0.436523893439	0.027229791336867	0.833333333333333	0.332139999328291
Com_1282_neg	Medrogestone	C23 H32 O2	340.24129	12.885	Full match	Invalid mass	No results	102185.105009	111666.442122	106489.656313	110767.418649	91945.1143543	106503.21805	6983.20341871	8801.54505137	10613.5305966	8683.61050815	9009.87437081	7481.45674409	12.2070513742933	3.60964285284	1.60641135110957e-09	1	2.77267204598741
Com_1287_neg	Hydrogen iodide	H I	127.91215	0.527	Full match	No results	No results	132733.684709	81026.7755915	90809.8070444	33485.6078356	149697.355694	100576.473705	149701.741329	121574.184321	154395.231898	150263.969629	128124.518761	162515.659852	0.678913535440706	-0.558700246388	0.0778958430054609	0.888888888888889	0.531251010938829
Com_1288_neg	Desoxycorticosterone acetate	C23 H32 O4	372.2311	10.422	Full match	No results	No results	130891.683478	134223.051704	132343.26758	135140.057752	101516.844644	129566.172231	130448.50509	99048.3844179	111095.662377	143780.387894	130906.563903	128065.392682	1.02735766549898	0.0389385306439	0.685166620901193	0.638888888888889	0.0360260329994687
Com_128_neg	Pentaerythritol	C5 H12 O4	136.07335	1.269	Full match	No results	No results	9560593.52513	9330444.35093	9355839.33916	9145529.78202	8511072.99827	8451951.34006	1193415.69789	701853.479654	470474.188729	470166.594494	472717.966651	672253.89135	13.6541183110007	3.77126425268	7.71474156933697e-06	1	2.95581807773503
Com_1291_neg	2-(4-Nonylphenoxy)ethanol	C17 H28 O2	264.20795	13.78	Full match	Invalid mass	No results	132513.527586	137296.599999	142925.889347	135350.267896	118166.94103	127537.190899	174685.637139	161921.635458	162604.586667	186356.809371	183427.313015	197786.526527	0.744097705645259	-0.426436024367	4.46251921832674e-05	1	0.325829047223729
Com_1294_neg	(3R)-5-Oxotetrahydro-3-furanyl beta-D-glucopyranoside	C10 H16 O8	264.08384	6.272	Full match	Invalid mass	No results	145135.82176	122209.487049	100998.805986	101745.963349	83004.8305863	114237.354075	175387.095567	159836.210714	131175.179545	158812.312213	119162.859717	123118.666519	0.769265899111001	-0.378445738543	0.0259955526428677	0.888888888888889	0.294895421595634
Com_1295_neg	(E,Z)-Gloxazone	C8 H16 N6 O S2	276.0835	1.091	Full match	No results	No results	149467.647515	94239.0281729	85524.6598494	95506.345354	142956.186466	110730.921681	232784.454819	157983.448369	177814.012715	100065.616364	146929.018255	190981.239799	0.674004806839699	-0.569169214491	0.0292714455475451	0.888888888888889	0.426203574880739
Com_1296_neg	Dihomo-gamma-linolenic acid	C20 H34 O2	306.2548	14.67	Full match	No results	No results	153313.091297	124328.022396	146147.44442	120534.774914	111385.396501	136216.073795	184611.307176	181847.75629	178025.468194	167837.880004	192555.2762	163590.623272	0.741177623210016	-0.432108769069	0.000792804396802702	1	0.336330104246883
Com_12_neg	Ethyl myristate	C16 H32 O2	256.23943	14.673	Partial match	Full match	No results	79873075.2314	74198845.9121	81284550.8951	74300131.711	69975039.8072	86131112.0958	139204459.599	140817101.907	154655270.73	169042489.082	156438168.153	161460534.814	0.50537505059533	-0.984573651956	2.45946834724052e-08	1	0.754194318906116
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	85798.7644304	143435.249218	169123.826481	169124.288162	118417.148104	123625.235438	210543.910386	200082.853506	181079.120615	122026.974444	171459.803943	150150.585074	0.781889980373369	-0.354962474486	0.0852850121601507	0.833333333333333	0.286317825897362
Com_1301_neg	Lonafarnib	C27 H31 Br2 Cl N4 O2	636.04731	1.153	Full match	No results	No results	48553.7765673	37663.6479321	50054.5528312	38300.2627772	44833.1614086	42869.8966305	50363.2680549	127186.663723	122021.934103	125029.862934	155924.416438	194143.466956	0.338564071719615	-1.56249921174	0.00234706116540307	1	1.12214971381163
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	134526.545358	161158.657629	122143.127781	116527.64084	103987.406193	135210.42688	210191.424656	186382.710482	166387.710807	92855.4154617	141979.283541	189327.203009	0.78364420497655	-0.351729313283	0.145523357470151	0.805555555555556	0.244086753952681
Com_130_neg	D-(-)-serine	C3 H7 N O3	105.04245	1.02	Full match	No results	No results	4280967.18204	4112402.13002	4243042.69928	4242238.3996	3881519.60426	4004133.07826	11885910.8531	10682075.3561	10818700.3986	10930922.1994	10393777.488	10881744.0089	0.377544157119028	-1.40528270467	3.5868830470883e-12	1	1.0761398986544
Com_1313_neg	Salidroside 红景天苷	C14 H20 O7	300.12001	6.635	Partial match	Invalid mass	Full match	118809.723482	152441.490145	112988.064886	120647.805387	135145.60504	128864.808748	184620.740179	160234.095032	167988.101923	153757.189176	154694.05051	150100.169998	0.791540016890854	-0.337265806167	0.00176278750243034	0.972222222222222	0.261437578924526
Com_131_neg	Butyraldehyde	C4 H8 O	72.05736	1.332	Full match	No results	No results	9343598.80684	9145281.53329	9162556.7959	8976854.06329	8335461.68424	8268261.22103	256457.000001	254525.712266	254501.226481	248284.142743	235211.584725	246445.448496	35.5965762383507	5.15366658098	2.12011261426913e-15	1	3.94672822529896
Com_1320_neg	Ethyl maltol	C7 H8 O3	140.04696	1.207	Full match	No results	No results	146884.099621	106927.606014	156354.465137	133683.33037	127310.722348	125050.052749	186132.68081	156648.885717	160551.707809	184446.195403	143698.428221	168403.966952	0.796304347723193	-0.32860816031	0.00756862740514833	0.944444444444444	0.255248192062294
Com_1330_neg	decytospolide A	C14 H26 O3	242.18749	12.666	Full match	No results	No results	144835.16996	138465.463082	154517.851409	162740.029943	118987.994856	147711.493478	24507.9493947	20699.3724861	17740.6272218	17322.4887332	20951.9833556	18779.2441129	7.22704972909175	2.85340682147	1.00741752102404e-10	1	2.18816384536491
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	133326.291767	125494.173934	155708.796641	93212.1058058	98442.1413439	111834.035096	125623.674046	98995.3694002	120369.853048	130388.28564	101715.403115	152722.249009	0.98383522899683	-0.0235113791339	0.842875624974308	0.555555555555556	0.0277625011054076
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	112812.5444	117376.722822	77682.7129181	124311.89953	122325.250066	131349.161635	153720.356256	132886.956677	141852.963906	92343.4004395	133629.454877	137206.733546	0.866376645601768	-0.206933741286	0.20098116935899	0.861111111111111	0.161410932565761
Com_1351_neg	N-Acetylnorvaline	C7 H13 N O3	159.08928	1.893	Full match	No results	No results	117300.288401	97771.2054503	113128.838637	132626.45071	126480.995204	134929.937877	147569.520769	110656.664038	154687.808315	181875.502177	159976.336926	173591.683676	0.777973683531119	-0.362206740809	0.0204919604721069	0.861111111111111	0.270635594113492
Com_1356_neg	5,6,7-Trimethoxy-2H-chromen-2-one	C12 H12 O5	236.06771	7.762	Full match	Invalid mass	No results	128260.205789	115925.364799	119165.3463	131147.665539	131205.863629	146571.221509	143290.469591	144827.730475	140153.604812	149480.427739	157639.563238	158385.247933	0.864058517649935	-0.210799073859	0.00550047869007936	0.916666666666667	0.163537398149604
Com_1358_neg	mutremdamide A	C44 H65 N11 O18 S	1067.41918	8.528	Full match	No results	No results	99577.5119755	96081.4187971	96501.6047594	91590.4051745	86699.0045533	104259.337121	150430.713184	119086.048855	122667.414137	127753.40913	51402.0320018	135205.579838	0.813407669746293	-0.297949500629	0.374800554807816	0.833333333333333	0.176111046606364
Com_1365_neg	3-(phosphoacetamido)-L-alanine	C5 H11 N2 O7 P	242.02972	1.042	Full match	No results	No results	69711.5668771	64934.3374008	76704.9211208	72503.8339383	77759.8448593	82047.046152	133221.191219	180455.654939	156737.824512	121127.096797	131769.286463	134154.273615	0.517410484244935	-0.950618807361	1.19331530797392e-05	1	0.7214773858259
Com_1371_neg	Icosa-5,8,11,14-tetraenoic acid	C20 H32 O2	304.23918	14.411	Full match	No results	No results	102211.045061	82902.8762016	64430.1060024	62321.1963879	82799.5983026	68231.4736027	77290.6989766	69111.7436879	88737.3396282	63952.9569321	59307.7004193	60856.266017	1.10408799503466	0.142855158476	0.371798445775504	0.666666666666667	0.103822707130446
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	123023.821527	119875.348753	121010.033695	150409.273339	121142.530872	126074.001486	110606.647834	118574.964719	97792.7072225	121507.575389	111373.838121	123071.264438	1.11510456053214	0.157178994351	0.0533165576753797	0.805555555555556	0.120061265738934
Com_1376_neg	dihydrosanguinarine	C20 H15 N O4	333.09994	6.531	Full match	No results	No results	110517.628709	124686.398513	133704.829566	131244.801762	120692.908545	131648.923988	170480.583166	155029.567802	133853.308154	143582.755493	149703.983944	137514.59624	0.845344025600242	-0.242389507315	0.0052022652030589	1	0.184826858673014
Com_1377_neg	AICAR	C9 H15 N4 O8 P	338.06284	0.947	Full match	No results	No results	104930.61399	102368.478302	110216.103618	142419.850944	90558.7933814	86522.0810224	186544.555206	168452.898778	144050.048627	174861.940053	136474.742211	146847.587381	0.665477201782055	-0.587538852401	0.00111498650701484	0.972222222222222	0.458126031786681
Com_137_neg	Glycol palmitate	C18 H36 O3	300.26568	13.641	Full match	No results	No results	8393743.86214	8369409.88903	8577207.21666	8367917.74385	7500393.38877	8387950.95008	557848.706852	257758.606336	164467.286999	130477.4551	121458.124499	94704.9334858	37.3830240979318	5.22431137544	2.64873885788647e-05	1	4.2205944304811
Com_1381_neg	Boc-D-Asn-OH	C9 H16 N2 O5	232.10526	1.005	Full match	No results	No results	100573.892015	97638.5125198	79947.0351979	121102.864227	105697.753347	98373.4005789	177874.142601	175269.343128	153152.860439	152424.406017	172612.043495	142369.798359	0.619628068754467	-0.690525596119	5.31713448619343e-05	1	0.533439393747714
Com_1385_neg	cis-11-Methyl-2-dodecenoic acid	C13 H24 O2	212.17708	13.183	Full match	Invalid mass	No results	92085.1556363	110111.084585	102260.746546	86504.2891353	83987.1430626	87139.6883918	146242.458747	135999.365431	137781.762141	127234.573701	143758.965784	112850.82131	0.699229406241381	-0.516162235926	0.000118743221106271	1	0.39666201041295
Com_1386_neg	Rimexolone	C24 H34 O3	370.25172	10.826	Full match	No results	No results	113498.096669	125253.442035	135222.423951	127214.470201	100036.340389	123717.909239	123091.6594	105637.158615	128949.422999	103205.433407	98739.492601	111715.443556	1.07984654995465	0.110826314844	0.23566607940732	0.722222222222222	0.0853380817002417
Com_1389_neg	9-Oxononanoic acid	C9 H16 O3	172.10958	12.656	Full match	No results	No results	72902.0239618	71895.9540557	65556.8045263	68943.1662226	53878.7384971	66271.938328	172708.684347	134404.451754	157452.126918	153563.380595	151043.9054	167131.089723	0.426622955487308	-1.2289664994	6.44306747576073e-08	1	0.943158255416086
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	118316.522147	106468.528072	113331.527922	117949.260535	103450.022989	128777.317555	156030.453845	124990.567734	129532.17394	150639.600953	124748.043943	122908.701781	0.85095329021428	-0.23284815196	0.0154198207849907	0.916666666666667	0.176069486997695
Com_13_neg	D-(+)-Malic acid	C4 H6 O5	134.02134	0.935	Full match	Full match	No results	1638411.39835	1666655.4818	2015548.63836	1966487.02814	1991501.75121	2227365.11058	183738513.522	159140888.256	162825348.138	159917226.416	162548844.052	165537134.877	0.011578823886358	-6.43236747008	1.16415701851784e-11	1	4.93214585977059
Com_1403_neg	Elacytarabine	C27 H45 N3 O6	507.33094	14.82	Full match	No results	No results	23493.3702799	20057.9047389	10595.4382736	10144.0460258	10155.1756048	13525.9639348	171797.053392	161155.607982	93015.8972446	163058.989697	140460.851649	163164.176273	0.0985511062193857	-3.34298412441	6.47728006443695e-07	1	2.6043734706638
Com_1406_neg	Phenylglyoxal	C8 H6 O2	134.03631	7.704	Full match	No results	No results	120327.901455	106288.483553	117405.552233	119853.007479	76717.5661242	117574.098421	160211.18327	125711.403695	149924.84491	146400.041042	129856.266833	140220.747998	0.772201923945889	-0.372949946119	0.0117378571298028	1	0.294943008323296
Com_1407_neg	p,p'-Methoxychlor olefin	C16 H14 Cl2 O2	308.03705	0.888	Full match	No results	No results	107104.282505	103227.962628	99526.6552898	104991.821955	96063.6627887	98288.3625093	177679.359365	167535.3353	125080.49728	159575.018796	119999.640769	110662.95133	0.707936694179768	-0.498307738924	0.00890771052283304	1	0.36479457701996
Com_140_neg	Succinate	C4 H4 O4	116.01069	0.933	Not the top hit	No results	No results	126095.816823	148439.005318	116497.732159	158696.50498	128979.643825	155547.319621	11735970.7217	9403837.00108	10083847.3893	9502143.83621	10286103.9061	323365.181392	0.0162511282135413	-5.94331631092	0.00125994614538767	1	4.11599436230187
Com_1416_neg	Valclavam	C14 H23 N3 O6	329.15779	5.648	Full match	No results	No results	100410.403707	128341.36475	107229.433183	133251.823184	116690.768369	133812.183911	67618.0330924	61533.5469168	53814.346408	51813.3936082	49279.2262086	53287.1235418	2.1335266511123	1.09324013219	6.76087506245972e-07	1	0.837787222358724
Com_1424_neg	Diftalone	C16 H12 N2 O2	264.08891	11.848	Full match	Partial match	No results	122239.896615	108418.157722	114434.28675	120436.262844	114636.551299	115903.502701	88411.0068256	88187.3871294	97657.3740694	103457.27611	91866.5076755	82237.058379	1.26141302215009	0.335040732007	0.000318137904696381	1	0.258931053642643
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	121535.651233	121353.126304	104009.897296	93682.4746548	90424.9837929	129379.311741	185796.673925	141823.22221	134227.737543	116451.50322	111819.578314	133024.468222	0.80227287100489	-0.317835081786	0.0488380607324298	0.833333333333333	0.238383615815602
Com_1435_neg	Tipelukast	C29 H38 O7 S	530.23515	7.411	Full match	No results	No results	120262.2299	97934.04959	123386.689664	127830.643198	103342.501232	105250.192122	129217.542473	82882.5003222	107733.307679	121516.822442	117686.177	116863.589559	1.00311638766004	0.00448900590872	0.92290015195348	0.527777777777778	0.00945870942062488
Com_1439_neg	Zizybeoside II	C25 H38 O16	594.21513	6.686	Full match	No results	No results	114093.514151	121539.181194	118569.59608	114838.087209	119465.417204	117046.415384	110933.562771	112413.257063	118963.849561	102839.449539	113111.651418	125899.701304	1.03126563019432	0.0444159854753	0.312122872358322	0.722222222222222	0.0359255551412947
Com_143_neg	methylpropiolate	C4 H4 O2	84.0208	1.053	Full match	No results	No results	3320627.66495	3303725.49177	4036822.3336	3019002.33137	4796893.6404	3245963.11713	8393202.50419	7151743.80282	7379899.53254	6007138.20841	7524483.23808	7313661.30402	0.496298166785674	-1.01072096924	2.14976711967417e-05	1	0.783660792399743
Com_1443_neg	Olodaterol	C21 H26 N2 O5	386.18264	10.423	Full match	No results	No results	94989.8898061	75594.8720341	94656.3138265	55536.6278961	84414.7894726	86977.8637562	103958.103815	94657.9556494	116212.274438	94997.3247396	82347.5020043	99020.7237055	0.832502449397338	-0.264473577985	0.0753709726629102	0.861111111111111	0.214028127466838
Com_1446_neg	Etretinate	C23 H30 O3	354.22051	10.423	Full match	No results	No results	99760.570074	106792.013698	100942.763695	105189.685612	82116.1038766	103843.135857	88292.8279522	84542.6891994	90683.5846182	109931.596689	101241.180725	91134.8412657	1.05799929762424	0.0813386696879	0.336308985690555	0.638888888888889	0.0647242121199546
Com_1448_neg	Methylphenobarbital	C13 H14 N2 O3	246.09962	6.808	Full match	No results	No results	82591.6083638	100821.197476	79643.000603	84993.7201414	85591.7834693	109454.318575	84823.3481063	82991.7082893	78624.5718126	77442.49922	71006.233702	92081.0944235	1.11525604416191	0.15737496686	0.127596620614188	0.777777777777778	0.116794472478841
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	88426.9707713	106704.786089	99294.941543	108785.315262	102876.01603	127721.52031	6495.19888348	8398.41347785	7996.35772102	6062.59707715	6191.72222524	5745.2338436	15.500536566932	3.95424625162	3.78983115463201e-11	1	3.03355227051562
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	89850.7833491	71643.8374507	93640.9292882	93422.7727909	86819.8660952	101238.819712	52915.6673791	77032.0116269	70389.332893	75911.7420024	68941.6198133	88833.5776363	1.23637648801582	0.306118124057	0.0308651317717157	0.888888888888889	0.24209835255536
Com_145_neg	N-Acetyl-b-D-glucosamine	C8 H15 N O6	221.08901	1.049	Full match	No results	No results	4038682.25128	3690759.00217	4572204.23932	4158228.77759	3549390.02685	3498919.62614	10307651.348	9112543.30427	9101558.95022	9647843.60741	9512616.28383	8999004.44656	0.414743803637289	-1.26970766772	2.06043037783759e-07	1	0.976383065155387
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	102319.230866	101044.738874	105582.075536	99353.1326944	103454.282059	112533.401141	113255.242961	107669.474426	93801.8642291	112199.774412	96672.9569243	98705.1352498	1.00318559986824	0.00458854437322	0.895726027266179	0.444444444444444	0.00687001690157281
Com_1462_neg	Methyl acetyl ricinoleate	C21 H38 O4	354.27603	14.792	Full match	No results	No results	130334.340125	126007.404577	119514.172847	112094.842014	122194.187181	124495.870796	13645.9123887	13780.7064669	15648.1130671	16015.9382639	14616.3318332	15596.4884351	8.22633934908746	3.04025058644	2.59242567373759e-13	1	2.32973292242098
Com_1465_neg	(-)-pinellic acid	C18 H34 O5	330.23999	10.528	Full match	No results	No results	105869.089697	98336.314725	95581.6458961	96014.820321	96102.7277728	99846.3548306	115923.495245	107087.357402	85789.1804855	107701.962812	103158.973699	97785.9620988	0.958383502810045	-0.0613250204616	0.420737990811286	0.722222222222222	0.0428750483389599
Com_146_neg	Sialic acid Neu5Ac	C11 H19 N O9	309.10502	1.046	Full match	Invalid mass	No results	3313329.145	3196367.62785	2904318.84796	3055070.98815	3099308.55588	3126178.83495	9426162.11646	8732341.65737	8743729.2876	9643182.98427	9342000.19432	8816389.33092	0.341741745472293	-1.5490216039	1.32650098060905e-12	1	1.18649680696503
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	115853.239558	94339.4895237	96722.4119661	101148.80412	98964.1686276	100817.441591	120497.069081	79338.6594976	100007.378134	117456.40072	113806.832104	111714.340195	0.945591164926736	-0.0807115390419	0.511311811973241	0.694444444444444	0.0546629338062985
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	55354.1808727	74045.2022339	60904.1839659	63110.2466026	51029.2363333	58715.3943901	175492.658148	132310.688601	147835.359568	104524.831975	89908.6701718	112831.520122	0.476021325877761	-1.0709018868	0.000257707566390766	1	0.801182610250516
Com_1479_neg	balgacyclamide A	C25 H36 N6 O5 S	532.24685	14.535	Full match	No results	No results	126912.437586	99965.3082519	117751.893602	84737.6226723	78705.7390068	104511.222396	105807.140927	61079.7595054	68872.4625739	66562.5258213	70967.5595497	107713.857098	1.27355512226611	0.348861403977	0.073587662412951	0.777777777777778	0.281188901422851
Com_147_neg	pentiapine	C15 H17 N5 S	299.12069	1.044	Full match	Invalid mass	No results	3778356.09092	3515708.43264	4319449.83164	4022620.05529	3348321.11075	3315068.1754	10426430.9267	9432302.46873	9023900.08149	9622110.75271	9335673.82039	8646083.83854	0.394776149187533	-1.34089326438	5.85085635125241e-08	1	1.03044834209529
Com_1485_neg	trans-N-p-coumaroyl tyramine	C17 H17 N O3	283.11992	9.205	Full match	No results	No results	111602.327232	114673.434186	100160.486022	121628.775869	110858.62571	118539.570126	69951.939183	73599.0600207	66693.7241232	60591.9851294	82404.9885031	104232.112623	1.48087869721638	0.56645347041	0.00236902692319364	0.972222222222222	0.449322658585741
Com_1488_neg	Ascorbyl glucoside	C12 H18 O11	338.08397	6.549	Full match	No results	No results	119973.435378	119118.495749	120616.605875	118691.606107	117043.050116	117998.524053	69790.4516233	63835.495418	69684.9275205	77252.4875417	56267.7308029	60506.2027439	1.79555688602136	0.844431360539	4.87041238345419e-05	1	0.652722069230699
Com_1489_neg	WIN I(S)	C21 H28 N2 O3	356.20842	13.249	Full match	No results	No results	66652.0472172	64483.0942926	64654.9738314	61947.2210239	80290.2883989	64681.4997962	5143.52141666	4351.37530546	4090.77966081	4164.4017784	4086.12097031	3747.70974458	15.7407191570524	3.97642955064	5.58472732394821e-13	1	3.04692805931316
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	78176.7908293	51929.777604	76179.584332	78583.5843625	96816.8694074	62502.7647399	116856.22254	145226.932748	146243.089732	105319.410571	134690.642663	142441.273033	0.561712151942014	-0.832097080725	0.000392197342263894	1	0.650108425639903
Com_1492_neg	4-(1,1-Dimethylpropyl)phenol	C11 H16 O	164.11976	12.912	Full match	No results	No results	96946.0838002	122072.590579	91601.5917107	44089.1909789	31939.7926903	69233.5982166	125126.200931	80165.061401	88515.3594424	57601.1684052	92864.2769856	114062.554441	0.816504709423589	-0.292466887922	0.286215763245971	0.638888888888889	0.302750720960741
Com_1497_neg	5-O-methyl embelin	C18 H28 O4	308.1978	11.017	Full match	No results	No results	67774.663113	67625.4662405	65646.9413514	68219.3708872	52492.0718415	82219.093943	150435.081004	109433.102517	136114.534185	138251.469543	150947.824554	140837.611205	0.489065387945012	-1.03190072877	3.34551136116575e-06	1	0.7936197874252
Com_1501_neg	N-palmitoylsphingomyelin	C39 H79 N2 O6 P	702.56555	14.823	Full match	No results	No results	64098.3726852	51370.9241611	54088.8058857	37597.6943003	63480.7308935	60223.2970042	90575.5167506	100135.706155	138498.147405	144923.543433	120723.044583	117835.346079	0.464240019324979	-1.10705720083	4.0566982646464e-05	1	0.850701539979844
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	78433.3806751	72264.7358166	73120.152604	75120.0252565	67248.9656339	80459.636387	148198.628169	129760.440563	129633.251102	144813.824903	136139.272208	140018.962187	0.539061185373435	-0.891479061566	8.09900997763365e-09	1	0.683273603443988
Com_1507_neg	CDP-glycerol	C12 H21 N3 O13 P2	477.05408	0.947	Full match	No results	No results	43135.9346564	26641.0770343	36362.9848769	44629.6267642	48193.8875727	43961.9458569	39915.3155732	35315.5708327	34007.5045151	34458.4306584	33649.8491688	35053.7003757	1.1437148413441	0.193727394546	0.249661683859589	0.805555555555556	0.130831148155842
Com_1509_neg	Undecanoic acid	C11 H22 O2	186.16149	12.744	Full match	Full match	No results	80815.875617	61719.3559539	83816.4735117	59268.802777	71836.9693413	70225.8769195	117162.319999	70602.1449515	94185.8193296	90882.0400507	61113.648082	88718.6724356	0.818274888756729	-0.289342515748	0.124977579917484	0.777777777777778	0.207247479431725
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	103318.483433	99514.0524234	102048.672881	109344.717718	90764.0028195	100748.043766	130275.00933	110964.183284	119928.189117	130055.110985	112794.839477	124735.044955	0.831198623888513	-0.266734829133	0.000661221510530114	1	0.203793985436031
Com_1516_neg	Coumarone	C8 H6 O	118.04164	7.496	Full match	No results	No results	83340.7074402	101249.296153	95062.7742456	96315.5048949	72611.1465114	91714.7644958	112685.023363	96319.1274829	92377.591573	96778.5820606	86036.0971389	91287.3224023	0.938852225374877	-0.0910299982396	0.317609146833745	0.638888888888889	0.072978381456713
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	14350.5267106	12748.8506146	15006.7573278	13066.4765817	14048.1872362	16438.319013	150232.228828	140546.471077	137905.634808	131932.386073	140719.875398	139262.415473	0.101902472279913	-3.29473904139	1.9652656684909e-10	1	2.52683605083438
Com_1525_neg	Aspartame	C14 H18 N2 O5	294.12064	6.436	Full match	No results	No results	60420.5373335	74663.1199613	90954.5687244	119976.851735	88322.714115	90409.2977222	5272.34926569	4761.21083202	6048.27117402	4750.09003339	4727.53215375	4639.33169129	17.3764304418921	4.11905984144	2.29877623105981e-08	1	3.13621266395498
Com_1540_neg	Tobramycin	C18 H37 N5 O9	467.26056	14.682	Full match	No results	No results	19995.6447277	16669.430898	22873.1560816	35903.5395502	19561.2174012	20853.2963096	26161.2304394	20993.8703678	37125.7832923	26628.9293264	23977.1709416	20731.5856726	0.873008182335131	-0.195932919201	0.312846338532815	0.777777777777778	0.163767915173787
Com_154_neg	Hopantenic acid	C10 H19 N O5	233.1255	1.811	Full match	No results	No results	4128262.23653	4360424.37482	5189584.53572	5290860.02837	4822925.36705	4899402.48855	7101421.7377	3477603.96194	6679018.63872	6449369.86565	2546764.74255	6499198.24631	0.875984753025278	-0.191022335707	0.718149426059169	0.666666666666667	0.0864587418819874
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	75709.5169215	111387.955025	97071.6306538	99033.9808801	85085.3068875	104400.982502	84141.694899	72551.3863687	74773.3786743	96692.2806268	87598.3152729	92185.4562796	1.12746887532252	0.173087607283	0.146600476169045	0.805555555555556	0.129578816209629
Com_155_neg	DL-Malic acid	C4 H6 O5	134.02132	1.02	Full match	Full match	No results	1149044.01626	528544.805859	656975.747613	740161.295288	1560517.76882	1761329.25307	10464458.8548	7141836.05329	7552020.96033	5997160.89839	7412610.78587	7472378.57971	0.13893371254141	-2.84753138027	5.14169396462767e-05	1	2.27469082157192
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	59865.9951196	63890.3090643	67846.5023548	79348.1212767	74711.3060763	62301.9362861	47141.2127225	47592.2410508	40487.332172	66349.0663264	52423.6418167	60260.7360354	1.29819786361216	0.37651028711	0.0132960097287683	0.888888888888889	0.297678693728317
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	84764.1333029	83241.7375541	45857.4401262	92587.8607016	87765.3596488	106487.201562	59765.6482946	70637.6217328	65467.4585497	28997.7057354	85684.4610033	76322.8078135	1.2942237748341	0.37208708482	0.19010655253218	0.805555555555556	0.308607966042933
Com_1574_neg	ACETYL ARGININE	C8 H16 N4 O3	216.12145	1.161	Full match	No results	No results	88326.4212712	88555.233932	91589.1655712	94202.4277588	83095.1096988	70360.9614128	106831.171783	73670.8394988	87925.9248266	91236.4631315	94618.8309387	63427.610925	0.996945164494858	-0.0044139414043	0.94066040464441	0.527777777777778	0.0111158676333615
Com_1575_neg	1-hexadecanoyl-sn-glycero-3-phosphoethanolamine	C21 H44 N O7 P	453.28424	14.1	Full match	No results	No results	53516.7929042	59129.2593955	58682.1381496	83001.4289688	52912.339856	64273.9207977	150537.624102	96542.0986268	102245.354927	84101.6611541	100556.262558	108097.704968	0.578612433617409	-0.789330769675	0.000437057441900039	1	0.600274356698453
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	61588.7663852	56411.4924426	64141.3062444	74911.0817786	62350.8140628	64662.5718801	5202.95054768	4401.65184408	4138.04523254	4931.3957595	4133.33271472	5488.5074149	13.5732122522892	3.76269028595	5.87871190312979e-12	1	2.88479063920464
Com_1581_neg	Kanokoside C	C27 H42 O17	638.24204	8.017	Full match	No results	No results	98650.5757094	64525.431437	64492.3699063	106834.06551	79367.1615024	46211.7580053	105020.956242	94341.8575704	61860.2387452	94911.43597	88011.5143243	106593.466703	0.835388395972839	-0.259480991115	0.211104627365028	0.638888888888889	0.22507708933453
Com_1582_neg	Ursolic acid	C30 H48 O3	456.35921	14.752	Not the top hit	Full match	No results	89738.5114996	99714.8497691	104718.005122	91826.9946914	73565.7819044	80892.4491537	81988.415244	96527.9599591	105743.73593	111363.817117	90399.9750511	118196.404245	0.894469426780853	-0.160895923494	0.182048506565726	0.75	0.123311755363412
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	72961.3949959	75863.6869476	93855.1005197	84640.3927157	80579.6072343	104116.17644	40361.775818	36543.9771558	33281.401277	25228.1803747	33420.0437702	43515.2842913	2.41118323990305	1.26974129393	6.46595722758047e-06	1	0.980275623652809
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	68329.1029733	55444.9273847	64940.7527677	108663.611461	68219.167471	43346.8425559	89299.5148623	83852.645777	91229.0726195	104437.208338	119920.630034	90803.335889	0.705633270848481	-0.503009508827	0.0261929101661197	0.861111111111111	0.420863362597488
Com_158_neg	Adenine	C5 H5 N5	135.05427	2.328	Full match	No results	No results	418266.415462	387337.426021	393732.096216	443809.935738	377978.859905	374691.93202	9414995.83751	7596369.71562	8760584.71449	8349695.9014	9219503.65428	8129122.25176	0.0465475811332052	-4.42514999036	1.90564178629921e-14	1	3.38850653623947
Com_1590_neg	limonoic acid	C26 H34 O10	506.21687	14.337	Full match	No results	No results	77101.7079976	74257.1704101	67526.4146353	80972.4219081	63615.4348274	83057.7164175	122944.335017	117531.074371	104509.457181	106776.489318	108244.832937	98815.9556562	0.677771489524393	-0.561129143794	3.75724227953757e-05	1	0.431797991283214
Com_1592_neg	Cardanolide	C23 H36 O2	344.27271	13.638	Full match	No results	No results	84516.0178635	104469.688818	92770.2697735	87089.8387657	88618.9335601	84513.8748315	29403.8156996	21686.0179572	33684.5874298	22350.0656753	25101.8812257	31755.0857637	3.30512147083587	1.72470329508	2.09665209639024e-06	1	1.33370192665024
Com_1596_neg	8,8a-Deoxyoleandolide	C20 H36 O6	372.2504	11.083	Full match	No results	No results	86936.5720581	103845.405186	96902.7784602	50820.1012298	82448.0010623	82706.4297777	111410.213661	94894.820763	97166.936649	97499.1926778	69309.6486684	106015.806057	0.873958429785408	-0.19436343595	0.261379995223437	0.75	0.163393453689022
Com_15_neg	Fluvoxamine	C15 H21 F3 N2 O2	318.15429	1.093	Full match	No results	No results	105351304.144	104041266.667	114138624.592	117365054.0	107743548.651	100846006.144	2253839.51375	1413504.29015	1254396.13299	1275023.82187	1259798.53948	1030076.31972	76.5303948283498	6.25796093758	6.14650823845684e-08	1	4.82707313452189
Com_1600_neg	DIETHAMINE	C11 H13 F3 N4 O4	322.08897	1.024	Full match	No results	No results	93432.9598577	57709.4353855	60447.9113755	73511.9666517	64969.8459055	81411.96391	122908.89284	89552.1168504	119276.814297	109533.150533	124263.069938	122515.534956	0.627111905879133	-0.673205185112	0.000616625946158304	0.972222222222222	0.524990623378563
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	92889.6689247	78010.3799803	93223.2617069	87740.3263313	76707.0109142	96370.0454774	108283.83287	108328.167136	108136.553139	95044.1757323	115500.480634	113930.898858	0.808566235553589	-0.306562134682	0.00170127309172367	0.972222222222222	0.2370903146279
Com_1610_neg	1-Naphthyl acetate	C12 H10 O2	186.06762	11.728	Full match	No results	No results	77061.7813608	83311.7628974	97196.5812487	88675.5601159	86365.0061698	77199.0216554	141423.981947	108080.412792	91373.7797336	92460.3693915	109873.064335	110415.956139	0.779969727813211	-0.358509963709	0.0119751447536642	0.944444444444444	0.267120403329687
Com_1611_neg	Queen Bee Acid	C10 H18 O3	186.1251	8.078	Full match	No results	No results	75664.4784812	76574.6298217	58634.1725835	69702.2197329	61031.7463501	59427.6511541	25857.1024315	27348.7370865	29666.0235191	26506.7833097	22965.6870726	26779.3827566	2.52027106807845	1.33357891132	1.19569680204039e-07	1	1.01774513201525
Com_1617_neg	N-Feruloyloctopamine	C18 H19 N O5	329.12545	8.92	Not the top hit	Full match	No results	80151.7662578	80433.6091655	77439.0972308	70868.4776602	81178.0340074	84597.9151314	101482.300862	103411.600658	99407.7652701	90748.5162008	95219.0206223	92709.2458274	0.814213458333788	-0.296521026552	9.37275474847442e-05	1	0.227545694259968
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	6803.7603467	7318.8650491	5276.87138232	6791.7838939	4898.72080605	5005.37002982	8502.57367091	7001.06914669	6733.95341967	6991.28795451	6734.93770486	7831.54203103	0.82418247665445	-0.278964304786	0.0413074774103964	0.777777777777778	0.224187338795387
Com_1625_neg	(2R)-Amino(3,5-dihydroxyphenyl)acetic acid	C8 H9 N O4	183.05261	5.168	Full match	No results	No results	79841.743722	95320.1509125	88231.9365531	92697.9025051	84650.4826072	97317.6055122	112277.103043	94645.1555581	91224.5972681	80036.5962356	93392.0117413	85686.8690438	0.965541343915678	-0.0505900590309	0.582797805455048	0.555555555555556	0.0386169394119148
Com_162_neg	Iminodiacetic acid	C4 H7 N O4	133.03723	0.969	Full match	Invalid mass	No results	1933552.10442	1646865.49709	1843716.11053	1858960.41819	1753261.44497	1875950.88602	9236835.9418	8440954.13474	7022974.07591	8377623.69435	7576010.69107	7241662.24813	0.227833067733405	-2.13395093962	2.57016599617253e-09	1	1.63093593380852
Com_1644_neg	Methylsulfonylmethane	C2 H6 O2 S	94.00849	12.904	Full match	No results	No results	20191.1213441	18290.8122841	17196.3342335	26045.5829218	19239.3170486	20725.135364	21209.9702058	25597.806099	24007.803185	20442.2986363	19853.5697562	19930.708734	0.928619509463747	-0.106840503934	0.311536965107374	0.694444444444444	0.0873685311547614
Com_1647_neg	hexadecandioic acid	C16 H30 O4	286.21352	11.843	Full match	No results	No results	65946.4332781	58798.6225924	76957.8609984	39678.4735896	82048.5355462	52872.3921092	136419.422525	79536.3963423	94718.1831038	93117.0044317	93115.3307662	81397.7742419	0.650699710911319	-0.619936182107	0.00930020180856543	0.944444444444444	0.487890365486829
Com_1649_neg	3,4-dihydroxyphenylacetic acid	C8 H8 O4	168.04174	1.194	Full match	No results	No results	64392.8049727	58966.8894679	76087.0218089	65500.128823	70829.1021745	95042.6411224	118083.129633	100644.070694	100539.700749	92935.6326146	78526.1618829	99988.7679291	0.729314122211496	-0.455387764632	0.00468809061028249	0.944444444444444	0.354789560136519
Com_1652_neg	Phloionolic acid	C18 H36 O5	332.25541	11.434	Full match	No results	No results	55546.946597	58569.1633691	64907.1558785	66121.0746885	53610.6929397	53359.3933193	5420.2092918	4475.84547545	4637.00790698	4260.75313272	4197.2685497	4053.71558568	13.0196720827273	3.70262120771	9.23154393857146e-13	1	2.83701349782025
Com_165_neg	muramic acid	C9 H17 N O7	251.09964	1.033	Full match	Invalid mass	No results	2365553.10622	3544984.08665	3014777.17752	3420812.64539	3110150.08332	2893519.63434	8276032.80457	7449171.59772	8136244.74994	7649005.30218	7914726.20353	7340289.68021	0.392379176361469	-1.3496796154	4.31611387384562e-06	1	1.04215922022361
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	83020.0126006	95017.9719679	72005.7892991	80885.42342	90966.6538819	74859.6067953	76337.7931533	102086.687816	103203.50928	89812.8685558	97133.690391	96699.9957143	0.878786179985407	-0.186415913136	0.0693254813674271	0.833333333333333	0.142632662516406
Com_166_neg	trans-Aconitic acid	C6 H6 O6	174.01601	0.952	Not the top hit	Full match	No results	5667004.04622	5543284.96522	5795734.44132	5845654.14602	5372675.39583	5329705.51879	8551886.82879	6935783.69919	6964712.99379	6741436.5275	6998888.79938	6588022.79329	0.784326429810409	-0.350473878487	0.000813262689636451	1	0.265126141422778
Com_167_neg	(2R)-2,3-Dihydroxypropanoic acid	C3 H6 O4	106.02629	0.987	Full match	Full match	No results	4122859.65354	2953652.39614	3161415.57106	2506524.86674	2781023.66029	3469003.73575	9028146.56734	7097071.00624	6327261.05992	7808184.54475	8432150.95329	2532443.09967	0.460748607995101	-1.11794828767	0.0118361473968559	0.861111111111111	0.78923382602779
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	37203.7760796	51147.539804	41723.792701	56502.596156	34837.9810291	39845.8609114	88142.5912976	74779.1287495	74779.0020661	57916.7181292	62441.4656074	42972.4508178	0.651474111281652	-0.618220245745	0.0095469049989514	0.944444444444444	0.46346451509971
Com_168_neg	1-Chloro-3-(1-chloropropyl)benzene	C9 H10 Cl2	188.01664	1.492	Full match	No results	No results	4382290.94335	3192814.50786	3985209.47321	2743945.41183	3685642.42101	3232245.18304	5067542.22855	732554.872483	368145.217307	291544.142342	204762.218274	204588.838096	3.08949236896451	1.62736980999	0.0113652105354195	0.833333333333333	2.14149589248758
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	82138.7115179	71788.5892674	84867.6472999	87407.7113522	75818.5523526	85763.4188104	48180.8251332	42625.1908362	56698.6006412	73939.358108	73815.1045441	91364.3640137	1.2616530091055	0.335315182209	0.0771211688083207	0.777777777777778	0.294716600358095
Com_171_neg	2-Isopropylmalic acid	C7 H12 O5	176.06805	0.971	Full match	Full match	No results	800586.803409	918719.122932	165760.064767	845205.60363	807765.242397	889372.7317	61249.6211299	82716.4709014	67310.5752569	68012.5572165	71452.379126	74081.3539315	10.4217756833134	3.38152920276	0.000394850438292715	1	2.45130684443818
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	76063.1416037	53323.781226	69482.2456085	77544.0092612	58859.7137048	77608.331726	33254.2993166	59767.3057455	41354.7053975	34414.5332834	60266.0621565	75883.1686366	1.35397495313894	0.437201051087	0.061053920643148	0.805555555555556	0.377653155355637
Com_1724_neg	Butylated hydroxytoluene	C15 H24 O	220.18218	14.102	Full match	No results	No results	65074.0525179	82653.5309515	76816.676206	73824.8711507	70811.4371647	74859.1437405	71291.5570322	82421.6079307	84932.7509047	94537.3415398	74235.0338025	67747.8280132	0.934493630264102	-0.0977432646437	0.31871876772818	0.638888888888889	0.0706530073234971
Com_1727_neg	3,4-dihydroxyphenylpyruvic acid	C9 H8 O5	196.0365	1.217	Full match	No results	No results	53852.4884401	68017.6409384	69413.6904696	57744.9380112	64533.2341529	67485.7802336	46223.1950859	58481.0977883	59957.4923819	58398.9103233	59687.3994364	67067.0878575	1.08928311548962	0.123378973548	0.211169036469129	0.694444444444444	0.0967688720819344
Com_1728_neg	Perindopril	C19 H32 N2 O5	368.23026	10.323	Full match	Full match	No results	79821.4998131	73700.8623458	72483.5560921	78058.7467183	70812.9458889	85048.1546118	74890.1430494	71610.7253116	71118.723606	80643.8942236	72355.7353213	82073.3591637	1.01597813859376	0.0228693591163	0.69165224394578	0.555555555555556	0.0185758886934596
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	71808.9532938	85960.1949791	73316.7659278	76022.5378868	66236.9716192	75863.4252761	75653.6351003	70604.7033201	51521.6628489	62693.7336242	62675.5033697	59708.2266972	1.17330570798525	0.230578960452	0.03366510196388	0.888888888888889	0.181498434705052
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	65335.1887782	61572.4618424	63161.9134347	44403.9863204	56347.9071899	61581.7208721	34235.968373	22804.4832366	21657.8039116	23654.9655881	11769.509737	26708.231213	2.50231322206911	1.32326238728	0.00061199652299765	1	1.05763256712793
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	57989.1358048	65920.412304	60825.3391015	65989.1077469	67524.7998286	83497.9476569	11036.6465881	10286.2617559	9294.26642007	9525.00674154	10394.0957798	8446.11578334	6.81129946651068	2.7679300633	1.45071820854406e-10	1	2.11673626664816
Com_174_neg	4-(Difluoromethyl)biphenyl	C13 H10 F2	204.07412	1.016	Full match	Invalid mass	No results	3897884.88623	3903040.53822	4200345.67788	4037649.29838	3932718.80255	3400420.00951	8376994.08395	7394697.91941	7581855.99261	7564387.77132	7242426.68282	7523123.49816	0.511608488880107	-0.966887892506	1.58754840384026e-08	1	0.741777433935897
Com_1750_neg	Taxifolin	C15 H12 O7	304.05844	0.913	Full match	No results	No results	68426.2312353	76706.276298	82585.2815248	64799.3056841	67524.3362994	43372.7244795	86949.69239	95312.8291954	90889.4237257	91106.6190991	71539.2302592	61031.939372	0.811976675066481	-0.300489809902	0.095070117944586	0.805555555555556	0.238567115351284
Com_1751_neg	gosogliptin	C17 H24 F2 N6 O	366.19769	10.42	Full match	No results	No results	76706.704802	67272.2569064	78533.8479184	53696.1274417	75135.027067	65459.7498774	55110.2729285	66536.8425944	59706.1365219	53759.1617178	78293.8085579	85909.0390259	1.04379610387926	0.0618399220121	0.617983686922486	0.555555555555556	0.0599112278463198
Com_1757_neg	Tetrahydrofolic acid	C19 H23 N7 O6	445.17265	8.718	Full match	No results	No results	64523.9440926	47987.0653468	60435.6190649	63828.1894441	56041.2925344	82405.2529516	71237.8387498	60373.5501566	67108.058448	60368.7381517	70486.2691324	65905.7751158	0.948774009936006	-0.0758636046599	0.445205906683876	0.666666666666667	0.070790206794273
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	68323.4242226	64972.5210257	64223.1954661	76138.5779546	67131.6662865	76395.5393645	66145.0779814	63515.3608351	63038.8136374	73906.9412814	71923.9199289	64785.2285676	1.03438892756088	0.0487787372615	0.443813881279348	0.694444444444444	0.0371072762596072
Com_1760_neg	Wortmannin	C23 H24 O8	428.14916	10.424	Full match	No results	No results	64770.6181952	51423.1281288	40316.8348238	57708.2550368	44212.5154747	56035.9423579	87170.1782222	72690.963069	76255.8519771	91935.6225943	77003.0450485	60795.6224152	0.675037947243209	-0.566959489375	0.00182691578125941	0.972222222222222	0.438857381295113
Com_1762_neg	Rupatadine	C26 H26 Cl N3	415.18324	7.194	Full match	No results	No results	71036.0669931	60208.9230432	71322.0541075	67144.7315726	79525.3329696	72919.6227787	80620.518015	53679.515377	52712.141478	62759.7820374	41778.094915	75206.8192696	1.15105336733774	0.202954724008	0.178001266843436	0.666666666666667	0.180346912542367
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	56715.0589262	58277.2621089	42032.6606187	51476.1909144	45681.6372469	57143.6885888	56565.939441	66515.448859	91723.5920192	83899.7092098	76197.4328513	97672.8451332	0.658787535958528	-0.602114834876	0.00308164918344886	0.916666666666667	0.451259467125535
Com_1776_neg	Hippuristanol	C28 H46 O5	462.33497	14.326	Full match	No results	No results	65482.5263061	68004.4821787	82173.2533902	67686.2032434	58443.9052835	57330.3760405	63839.0925665	66916.4445456	76786.6804852	99324.0070674	76674.1607137	76727.8740996	0.867148099447595	-0.205649683802	0.121410336165615	0.722222222222222	0.155123066814809
Com_1777_neg	Dibutyl adipate	C14 H26 O4	258.18231	12.318	Full match	No results	No results	45530.1441806	51363.5292149	50991.2235125	47948.4905591	39073.5373845	51134.3457356	95464.2106327	84952.0250653	78392.3401265	65661.8687843	103088.099183	86821.6163287	0.556089236645891	-0.846611681478	4.31247798655289e-05	1	0.64231191770323
Com_1780_neg	2-O-palmitoyl-alpha,alpha-trehalose	C28 H52 O12	580.34498	14.355	Full match	No results	No results	11590.8292321	14564.3450827	13060.3521303	18537.7608562	10436.0379782	9685.91428295	78424.5264697	48092.5939048	71885.0781199	94435.0407972	102558.529029	70062.8637403	0.167308616058195	-2.5794163517	2.79906852189678e-07	1	1.97138224495347
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	74183.5483378	77661.3007242	67436.2847697	74657.6529941	71036.3918263	72122.6863082	75267.2532727	91173.411917	94832.491651	85246.6600522	81708.4202749	72422.2760498	0.873059855968473	-0.195847528148	0.0269732819076106	0.888888888888889	0.145974400371861
Com_178_neg	7316	C18 H18 Cl2 N2 O3	380.07116	1.122	Full match	Invalid mass	No results	3985636.98053	2957606.21121	4282651.49028	4175491.05975	3562147.32975	3461222.31338	7009075.20062	6373575.803	7098344.80773	6286348.97306	7046888.05147	7360986.46607	0.544617752256586	-0.876684085926	2.45837576500922e-05	1	0.678409015912756
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	73591.2536335	41392.0706332	73480.6248912	54009.2733109	41347.3039612	56314.7475833	81492.386071	81970.3439893	89452.6623914	64223.6409955	83652.7281557	94718.7187116	0.686434066535619	-0.542806941813	0.0110736890321616	0.944444444444444	0.438660962081567
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	41537.6548434	46610.9589992	36088.4737091	35917.1119601	32431.8368151	38053.5729433	56552.0728462	46962.2073602	41500.8580511	61981.6888072	41456.3926913	71960.3859227	0.719818400912343	-0.47429511215	0.0183428543866034	0.888888888888889	0.347077103707831
Com_1796_neg	Gentiopicrin	C16 H20 O9	356.10972	6.795	Full match	No results	No results	60600.104772	49566.1902119	53975.0273878	60886.898472	60374.4342444	59927.5223055	71328.7454208	56219.1806751	64284.1446523	56191.7439001	64318.8212478	55743.2763867	0.938178196638733	-0.0920661220504	0.276053436004208	0.666666666666667	0.0694316642555808
Com_1799_neg	Ethyl (2E)-8-hydroxy-2-nonenoate	C11 H20 O3	200.14073	9.372	Full match	No results	No results	64608.4003407	68152.1026039	64708.8659753	59942.2458488	55128.6775982	58501.1745954	77954.1280169	69213.6736291	71428.3874893	75424.761698	69884.584017	66640.7967201	0.861792192280309	-0.214588067	0.0042423812574999	0.972222222222222	0.165620076328418
Com_1801_neg	Officinalisnin I	C45 H76 O19	920.49804	11.572	Full match	No results	No results	61585.9611212	72270.5684941	77297.5452428	51860.6269616	51777.4271317	78618.068621	71903.648468	59652.4657724	62774.9434155	81092.9786299	65672.8452774	73053.9446349	0.949920108053149	-0.074121912562	0.5192619520212	0.583333333333333	0.0692664320626845
Com_1802_neg	clocapramine	C28 H37 Cl N4 O	480.26512	14.387	Full match	No results	No results	16680.2683568	17446.1939644	16576.0311753	16666.8440979	14667.9128284	17201.8842313	38633.9624573	62560.6370734	90353.3607437	86491.5184172	71033.2868015	94531.5541682	0.223710929437907	-2.16029235364	9.45419182638034e-05	1	1.61015731215428
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	68259.2713528	73924.6909072	59887.0761923	81651.5693906	71568.7966538	78095.3242361	49180.0619448	39369.1911105	55717.8945206	54108.2326349	52395.0291035	56784.1406473	1.40913775714556	0.494812656244	0.000755304069833494	1	0.381641607944673
Com_1809_neg	Juvenile hormone III	C16 H26 O3	266.18708	13.742	Full match	No results	No results	31891.1783554	79342.0760428	45004.5376069	43269.5680198	45402.9282458	32771.1607568	46237.1915429	30501.3930771	62113.9884467	50265.0294888	43705.7740157	47864.8442825	0.989287858902468	-0.0155377233619	0.822156860328652	0.638888888888889	0.0443406275984284
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	67284.7896109	58621.7288193	70313.5712253	67363.917245	65733.530834	72062.3846954	89676.3340149	80525.9155295	65943.5386778	79581.0262699	84445.8656522	78699.5384124	0.838177507226545	-0.254672288103	0.00806722123537032	0.888888888888889	0.192620644934738
Com_181_neg	nylon cyclic dimer	C12 H22 N2 O2	226.16738	6.928	Full match	Invalid mass	No results	4951659.41894	5381271.22935	5514582.35386	5247687.69699	4988374.37767	5988434.59449	5481311.57942	5053069.88165	4730477.48077	5488674.54615	5561514.63647	5858240.66158	0.99685207454502	-0.00454865962584	0.94819559585154	0.555555555555556	0.00550560360382032
Com_1831_neg	Itarnafloxin	C35 H33 F N6 O3	604.25709	7.909	Full match	No results	No results	61295.12554	60763.1237429	65846.8903887	64549.1437929	66131.3040214	64841.3727004	79597.3858255	68720.4772296	68529.2164513	76848.9307812	81546.7647296	71587.8483244	0.858103585915533	-0.220776281817	0.00289041803271352	1	0.167085622781797
Com_1834_neg	Aurasperone D	C31 H24 O10	556.13613	7.704	Full match	No results	No results	65704.4371194	66693.3693266	70564.6061626	78903.644985	60591.3872204	72384.6271838	32354.4977536	45101.954256	52842.080259	61941.2905579	55605.8578034	61327.9891798	1.34177684746939	0.424144755131	0.0245053146362448	0.944444444444444	0.348210222300874
Com_1835_neg	Diethyl (3-oxo-2-hexanyl)malonate	C13 H22 O5	258.14592	10.425	Full match	No results	No results	72138.1886836	62800.9030261	69084.7792353	57263.7005963	55893.0959497	63781.7054651	85527.3182359	92907.0675064	62520.2008593	70412.0488574	65398.8317352	68291.2990932	0.855986026533275	-0.224340849214	0.0850538309780164	0.75	0.164700144113592
Com_183_neg	D-Raffinose	C18 H32 O16	504.16758	1.103	Full match	Full match	Partial match	4512259.4541	4985616.55903	4620436.07855	4513739.55866	4628908.32664	4776987.4514	7838926.96183	5939576.89755	6137024.27494	6237582.84547	6451125.32367	6108425.46322	0.724257804781387	-0.465424768469	0.000268082957193509	1	0.352370942103335
Com_1840_neg	Sterculic acid	C19 H34 O2	294.25493	14.72	Full match	No results	No results	31288.4324479	44852.874626	33895.7232734	50171.705794	30276.2131977	36966.0507192	55350.7284794	61088.2522807	59815.9137258	90894.6868436	62608.7995218	72327.8068652	0.565677227934449	-0.821949000284	0.000426707697720246	1	0.633462369428685
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	47670.105355	56951.8052309	62862.4009239	59076.097125	47947.4810988	61671.857671	83294.8258801	76799.5811633	53291.283083	82428.0615406	89239.0275746	83442.8978706	0.717572784186199	-0.478802921554	0.00655597706017711	0.888888888888889	0.358904525249679
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	75489.1415066	60131.0229424	64319.8295716	69934.6799719	63906.8021734	55533.7598182	90489.7402897	87759.5601786	84703.1006075	61326.7514955	93873.8536506	65909.5851016	0.804266313824527	-0.314254799931	0.0389057674638496	0.833333333333333	0.231967146609028
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	62221.5042355	67131.0891436	67119.1485586	74072.9941318	52520.8505374	73371.5756731	71342.1337418	74871.4256086	69893.9297143	79991.523994	65751.3216458	68234.4078495	0.921765231488594	-0.117528743903	0.185706968176256	0.722222222222222	0.0949237768220162
Com_1854_neg	Scoparone	C11 H10 O4	206.05773	6.322	Full match	No results	No results	55026.3453524	59990.8285886	60265.7132669	67241.5962207	63368.3235916	63519.6714218	80010.0954399	63909.1803809	68907.9903045	81360.745486	71762.1481509	66818.6147687	0.853602432020251	-0.2283638083	0.0107577982423271	0.944444444444444	0.172882754695986
Com_1863_neg	N-formylmaleamic acid	C5 H5 N O4	143.02139	0.991	Full match	No results	No results	60168.05901	60615.6341446	60782.7394666	63470.4690609	58234.3451815	67346.3254398	80578.2570269	62613.0414942	72060.1754	65290.1906006	85157.8797038	86904.9658318	0.818855234687077	-0.288319674351	0.0173773208775838	0.916666666666667	0.213297057171677
Com_1876_neg	Methyl mesylate	C2 H6 O3 S	110.00335	1.442	Full match	Invalid mass	No results	53005.7129654	40680.4088038	51367.8053616	57447.4326538	55717.7902898	59826.739682	53169.4378099	48470.0469525	59472.7191238	57803.902767	57203.3870229	53041.9641843	0.966230651133177	-0.0495604756752	0.554676945535786	0.583333333333333	0.0436645839765774
Com_1889_neg	(-)-Prostaglandin E1	C20 H34 O5	354.23976	11.09	Full match	No results	No results	41490.8341784	48998.1171173	41579.9894894	37281.2744148	42684.7916068	40777.4044314	72618.1017668	65792.0218257	62836.7268416	64055.5926294	48892.3047755	67203.3738329	0.662856990825936	-0.593230447598	0.000191041754780097	0.972222222222222	0.450401220489191
Com_1897_neg	Chaetomellic acid A anhydride	C19 H32 O3	308.23419	14.273	Full match	No results	No results	57730.5507138	55146.6767406	63984.6110564	40094.7705845	47032.0285001	55446.4200274	75413.8371652	67177.3704275	71976.2081023	57562.2380152	57186.8468721	80925.6370591	0.778650041800494	-0.360953028988	0.0183660259796835	0.888888888888889	0.279477726590296
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	12456.7588965	11013.9287968	9541.8720994	9846.71319856	6441.05539566	16870.0717941	49545.4535965	56500.4538423	82022.26976	37551.8998731	40337.7872773	82746.7713486	0.1897605979588	-2.39774763378	5.82145916472819e-06	1	1.82893082853437
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	53691.3876181	38799.2196174	55161.4573969	49511.0624606	43035.9456745	59951.7211941	66346.049733	55109.3453794	74426.1346708	63812.8741853	84723.5055045	49999.0646078	0.76099867319633	-0.3940341565	0.0268339789700616	0.861111111111111	0.297250622366996
Com_1916_neg	Lumiflavine	C13 H12 N4 O2	256.09518	8.233	Full match	No results	No results	58597.6516517	69386.9170947	69834.6034873	45903.4774174	59716.493483	58339.7964011	71333.1784126	67782.5319216	68510.1005326	69954.707805	69136.1123472	60733.4405465	0.88790986867465	-0.171514858194	0.102645238767016	0.777777777777778	0.140393749889353
Com_1918_neg	Sorbic acid	C6 H8 O2	112.05228	0.966	Full match	No results	No results	41043.960944	42662.9998231	53291.6594262	37355.6651231	46794.6454155	57857.9388905	66983.8898144	67381.3395387	70015.389179	42933.9495612	57071.3322219	37606.692784	0.81582722916303	-0.293664435363	0.174777751729461	0.75	0.208577645899957
Com_1924_neg	Acepromazine	C19 H22 N2 O S	326.14685	7.484	Full match	No results	No results	59589.8834534	58173.6036275	48034.6566182	67933.9040975	59609.2477487	62183.6021061	48500.7938448	38558.8514022	42717.8403516	48710.0852803	51255.4389244	48389.7690451	1.27825601543061	0.354176815316	0.00331763056408132	0.888888888888889	0.270569971629721
Com_1935_neg	1-stearoyl-sn-glycero-3-phosphoethanolamine	C23 H48 N O7 P	481.31462	15.52	Full match	No results	No results	24206.3002446	18966.8556333	20097.3104467	21340.5953279	19838.561639	17959.4593555	23033.1899273	25026.8695394	23590.2200019	27279.222079	25795.2898801	28087.1318948	0.801044054583773	-0.320046506958	0.00207809408041389	0.944444444444444	0.247743170662924
Com_1936_neg	Kanokoside A	C21 H32 O12	476.18826	8.598	Full match	No results	No results	48585.7501745	58685.8468439	57231.4897148	49539.0265524	56881.4170796	62543.5332042	74076.4192938	68731.1636628	53480.6125111	66176.4507715	48192.1200763	56863.5208755	0.907343281967173	-0.140279615254	0.28429124012474	0.611111111111111	0.101667467686131
Com_1940_neg	3-(Trifluoromethyl)aniline	C7 H6 F3 N	161.04468	0.559	Full match	No results	No results	44990.4468365	56713.7696519	40572.7361503	56047.2455936	53961.6188707	37949.2192782	83951.3371568	35329.256081	38499.5566982	37232.7371349	50887.4624098	44362.3347133	0.999904748993565	-0.000137424699648	0.818347260871382	0.666666666666667	0.0531121609127913
Com_1941_neg	kresoxim-methyl	C18 H19 N O4	313.13036	8.903	Full match	No results	No results	43172.3823578	51603.9895432	62312.823337	69232.7981968	60654.9709149	63796.1098682	82683.9191885	59043.4655285	61388.052396	46197.4628936	56162.6186122	67837.7794063	0.93962116022536	-0.0898488917454	0.594953010597935	0.472222222222222	0.0755281051137764
Com_1944_neg	Gedocarnil	C23 H21 Cl N2 O4	424.11815	6.484	Full match	No results	No results	49239.8252203	51616.3219354	54868.1472997	61151.3078461	50129.1957866	56369.8986635	53067.7027007	46921.6055747	40344.3511132	49273.191079	47588.3795029	66485.6132532	1.06485049672163	0.0906508926307	0.371897384862707	0.722222222222222	0.0794090170676338
Com_1945_neg	(-)-syringaresinol O,O'-bis(beta-D-glucoside)	C34 H46 O18	742.26869	9.064	Full match	No results	No results	43892.0207658	50692.4719337	49248.8268914	46046.1137982	35745.7218762	41629.9727694	61606.7000483	60809.0467475	46696.8809389	55158.1798634	65448.6027677	47676.2215191	0.792111997839593	-0.336223665461	0.0137821393678722	0.888888888888889	0.255827962261345
Com_1948_neg	Tiaprost	C20 H28 O6 S	396.15953	13.025	Full match	No results	No results	31920.3643804	39000.2106523	28434.1090553	29357.6165786	26326.8072778	30758.5837048	60101.5055423	61218.5807533	54340.0632531	79770.260204	62918.3656202	72176.5667433	0.475763469388156	-1.07168359352	2.71574749658568e-06	1	0.820667587577059
Com_1950_neg	altersolanol A	C16 H16 O8	336.08562	0.982	Full match	No results	No results	26607.8469119	27745.6542047	29589.9426222	30670.2981559	24804.637787	28007.758867	64426.9929916	80345.9119703	55421.3264654	50424.9306366	46439.365081	38253.749145	0.499314073439855	-1.0019805245	0.00100394795455603	1	0.739285357636081
Com_1957_neg	TX2-120-1	C26 H27 N7 O2	469.22024	6.901	Invalid mass	No results	No results	62877.9028427	50832.6816859	44755.1072303	62408.9519904	52521.0306232	63682.6966803	51801.5832409	52103.0674583	39845.6334751	42436.7154521	31224.0405291	57592.0400767	1.22572580193715	0.293636280473	0.0824421319151365	0.805555555555556	0.238280189721306
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	30161.5701074	20862.2694049	25526.6500056	25759.5259603	24561.1853769	37730.1738831	6277674.76744	5808127.301	4717676.48852	5647769.93231	5596298.43704	6324542.47906	0.00478880910604416	-7.70611735739	2.90783792260392e-11	1	5.91699073732221
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	33601.2160027	34734.1217535	32767.6094681	36468.2449224	36701.1536921	31683.5033308	39041.9590668	45210.767287	39871.1467187	40579.6429586	49478.0112099	48889.3028254	0.78289124308315	-0.353116188345	0.00127881474855014	1	0.266934501170838
Com_1968_neg	Aesculin	C15 H16 O9	340.0804	0.981	Full match	No results	No results	37094.7444458	36371.4354078	38789.0903154	40205.3150409	36555.5670562	39582.2421821	79303.6311238	77193.7857366	63687.6512686	60755.0853036	80497.1687953	61977.5676627	0.539892195353036	-0.889256733456	3.82006556023679e-05	1	0.673905635135953
Com_1972_neg	Gaultherin	C19 H26 O12	446.1413	6.925	Full match	No results	No results	55293.119913	59732.2618062	41614.0890614	61129.5211198	61153.990245	62871.9390815	43621.5022504	48547.9692832	50380.9541346	40288.5790033	61658.4325462	73982.3984642	1.07320741514162	0.101928927798	0.476561326452284	0.611111111111111	0.0925280645975245
Com_197_neg	Dihydrouracil	C4 H6 N2 O2	114.04267	1.017	Full match	Invalid mass	No results	3078377.95276	2915568.21261	2599653.46584	3136873.19453	2627895.71867	2887039.21631	6622905.00377	6345638.32837	5725107.48358	5855571.71155	5989974.04866	5855730.25341	0.473840979034955	-1.07752512279	1.29003017095363e-08	1	0.826690343085254
Com_1981_neg	Glycobismine A	C37 H34 N2 O6	602.24129	7.257	Full match	No results	No results	46127.6325648	46306.5239242	35341.6757087	50470.1695774	41295.1793628	43971.2328768	70401.9233064	51950.5408806	58497.1227976	59794.0074683	65560.2764646	49103.0250406	0.741647339278704	-0.431194760898	0.00267022802534895	0.972222222222222	0.328570886334536
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	39609.9449859	35351.6938811	45539.8089696	33388.4764904	31040.0172389	32904.5790534	37828.8857524	59727.2868322	75381.7676407	53713.2621916	49825.9115184	50287.3329128	0.66664082558701	-0.585018423001	0.00658969675263137	0.944444444444444	0.434086544089487
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	54376.2022346	39522.5925707	51397.7365624	58307.3931424	47986.2138876	48019.1562726	63619.3959703	62957.375634	56702.1517368	52999.3877495	62450.9948219	62200.3728611	0.830104345224089	-0.268635398337	0.0159908313146809	0.916666666666667	0.211382605797572
Com_1989_neg	thyronine	C15 H15 N O4	273.09909	8.847	Full match	No results	No results	46413.634058	52969.2002138	47894.9939663	50511.3514816	48946.3572203	52459.8951111	56901.7959883	45902.5824722	54965.5393652	58746.7903215	50792.38355	51154.1200284	0.939497628093062	-0.090038575544	0.194517815227866	0.722222222222222	0.0666342713567444
Com_1993_neg	Alpha-Linolenic acid	C18 H30 O2	278.22402	13.331	Full match	No results	No results	46315.7472028	51345.6677781	44781.8744504	49202.7646186	49379.9183602	43442.4581691	68676.2172511	61435.3825353	74537.5325619	63624.5960983	58919.3878665	59727.4281184	0.735211491540641	-0.443768778398	8.66323934250383e-05	1	0.338207113979737
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	51424.0612324	46228.1591489	39826.8068369	61711.6975524	37790.5296036	48986.4268719	53710.0097286	64447.15693	43448.3555703	56155.1602153	55493.0648657	63315.262838	0.849655412779792	-0.235050236071	0.1024644567064	0.805555555555556	0.186026819778372
Com_1998_neg	APAZIQUONE	C15 H16 N2 O4	288.10998	8.226	Full match	No results	No results	55181.8659128	53600.3879464	49131.1712519	48837.9687646	59267.2810237	59202.6051272	12924.526949	11021.4565681	10968.6174974	10319.4220937	10802.2903821	9949.03497908	4.92868928588771	2.30120403359	2.57318779188648e-11	1	1.7630763736355
Com_199_neg	2-Furoic acid	C5 H4 O3	112.01586	1.002	Full match	No results	No results	3364051.96349	3307717.06815	2882669.95169	3523017.49462	893396.51089	4862930.5661	4490082.6359	5008246.97008	1437416.87793	5837911.08413	6188770.97231	4597600.84974	0.683373130280922	-0.549254571692	0.248777070688098	0.805555555555556	0.446525796871843
Com_19_neg	Palmitic Acid	C16 H32 O2	256.23945	14.609	Full match	No results	No results	2936497.86448	2227831.9675	3126648.43354	2899578.15345	2498535.4014	3150564.12466	3894508.5239	4569312.88138	5945261.40514	7209430.13545	6696683.12853	6250916.78957	0.487172393705363	-1.03749571163	0.00024281347961227	1	0.778986435070062
Com_2003_neg	Arbekacin	C22 H44 N6 O10	552.31285	11.108	Full match	No results	No results	16279.5315643	11877.4242084	14011.8505327	15843.4526289	12982.1187902	12075.4434062	68292.8958952	75345.2666545	53541.5008943	64556.7389871	66786.8812311	64340.3588331	0.211446955496	-2.24163230691	1.51039078302965e-09	1	1.71973955645736
Com_2004_neg	acetic acid geranyl ester	C12 H20 O2	196.14582	12.569	Full match	No results	No results	56547.5396021	61739.1941327	57867.7743862	63858.3899295	48136.3325783	51692.9472077	8680.40447073	5276.13710753	7006.06867423	4419.62719263	5122.2352018	6491.62712577	9.18589202441731	3.1994198255	2.21784440044947e-07	1	2.47366771707914
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	33571.0807981	32743.6970241	38153.2725862	34671.2777451	22021.8624206	33461.7655987	40683.36297	54614.6414845	37244.358119	43350.2793378	51345.9373457	45202.5690894	0.714366964586947	-0.485262729334	0.00630437900005984	0.972222222222222	0.378161967882307
Com_200_neg	Pinolenic acid	C18 H30 O2	296.23448	14.314	No match	Invalid mass	No results	2893104.15691	2971004.71272	3180107.74427	2917715.17315	2752262.2329	3355301.11236	345889.305018	291780.446104	310866.81088	336844.658812	283478.865866	312147.380182	9.60628570095712	3.26397871647	1.78425755030608e-13	1	2.50047681896188
Com_2012_neg	Dibutyl phthalate	C16 H22 O4	278.1508	12.482	Full match	No results	No results	47235.3149003	51239.6413699	49779.4601097	50765.1780717	46548.9712658	46207.026047	62520.3976505	57195.4114042	55500.4590978	50168.9097806	52960.860622	42522.5801033	0.90933040751806	-0.137123498294	0.167972591412264	0.777777777777778	0.0992539796732261
Com_2023_neg	N-trans-sinapoyltyramine	C19 H21 N O5	343.14109	9.946	Full match	No results	No results	38558.1995499	45558.8793272	39595.474806	39168.9859358	43475.9644594	46436.768152	70011.8507691	74063.4643906	52593.7498356	46090.3665068	51698.3841589	46502.1862829	0.741419142389299	-0.431638730912	0.0177023854558299	0.972222222222222	0.31483959649087
Com_2028_neg	Di-n-Amyl phthalate	C18 H26 O4	306.18209	10.993	Full match	No results	No results	4970.14980982	5838.66537509	4495.2087201	4867.40773989	5621.76422064	3675.59078804	75437.1322155	54792.2434703	62212.347749	42187.3442779	66128.1471097	71453.7479729	0.0791722694900487	-3.65886098263	1.24238179980658e-09	1	2.79552195522246
Com_2032_neg	acetohexamide	C15 H20 N2 O4 S	324.11584	1.001	Full match	No results	No results	48187.1076315	49909.5465364	47899.5765504	53199.2772009	50830.4274749	49856.0779128	61879.2733117	52922.11733	69493.434018	52908.6257975	56985.7590472	62390.1103628	0.840996649549347	-0.249828041955	0.00995481987732883	0.944444444444444	0.186992661833081
Com_2033_neg	TROLEANDOMYCIN	C41 H67 N O15	813.45021	9.831	Full match	No results	No results	57319.721076	42878.3451152	51652.2803044	49981.0239279	49023.4601296	49931.3670152	8683.46910351	6853.90938771	6673.28979507	6553.54837735	6822.02889255	6133.62429548	7.20966289295027	2.84993180398	5.56944681381104e-11	1	2.1857176579185
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	47733.4098828	52526.5425749	47324.982329	60329.5821277	48530.4909826	46434.0278789	40172.6299883	33402.5779934	38461.9854822	29761.3509356	47409.5772255	40902.763531	1.31623080572902	0.396412492936	0.00661243240803685	0.944444444444444	0.311130495830519
Com_2036_neg	9,10-Dihydroxystearic acid	C18 H36 O4	316.26051	12.433	Full match	No results	No results	53823.5024159	53431.1238449	50862.5679417	43993.3771242	39965.5713511	43360.3668027	9917.76181018	8314.31215524	10323.9120709	14560.7593197	7376.99284866	8463.4211217	4.84142236060521	2.27543095889	8.90126764568127e-07	1	1.76362494585397
Com_2037_neg	Botrydial	C17 H26 O5	310.17707	11.541	Full match	No results	No results	45349.8064138	36983.5746809	47910.4821862	61266.2592301	53152.5547097	51790.0551222	46532.2192709	47358.1659277	51621.9717033	55111.0349675	37488.9117664	48886.2802351	1.03294144641582	0.0467584755391	0.760947595748626	0.555555555555556	0.0349205632620477
Com_2038_neg	Phenol	C6 H6 O	94.04177	0.954	Full match	No results	No results	32626.2454859	37864.0520923	44731.0461447	38329.1206268	46331.5773205	48894.9970834	59079.6184418	54099.6682375	52577.8954915	49162.0940835	39820.7730097	23772.2687836	0.893235317193698	-0.162887800587	0.604963384839719	0.75	0.0975976548543871
Com_2046_neg	Fludiazepam	C16 H12 Cl F N2 O	302.06285	1.208	Full match	No results	No results	34520.5376597	40427.0983132	22389.3785169	48704.2406969	30224.8096745	31478.7547433	59716.4223021	53240.9518319	46827.7032126	56561.3369565	50558.7635537	57837.6559172	0.639721028452554	-0.644485187604	0.00587936257082983	0.972222222222222	0.521993255432622
Com_2047_neg	brartemicin	C28 H34 O17	642.17946	6.827	Full match	No results	No results	37205.2777027	32412.7473168	37824.0808233	35069.5873768	37917.0034232	39864.7699411	44024.7508594	31614.7968777	33200.5576824	35318.3468925	31991.5069663	42936.0963739	1.00551112633849	0.00792904566569	0.856361608653279	0.583333333333333	0.0163026128035271
Com_2051_neg	N~6~-(Trifluoroacetyl)lysine	C8 H13 F3 N2 O3	242.08759	1.0	Full match	No results	No results	50330.3723287	51511.7722633	49184.4978628	51381.4617571	47737.2377361	51456.5871584	67559.5322388	51115.5711311	62338.2001492	54625.2387794	52722.0468512	64889.5360584	0.853791428746773	-0.228044415514	0.0233830583693163	0.916666666666667	0.168969185810648
Com_2059_neg	4-Oxo-3-tridecanyl 4-methylbenzenesulfonate	C20 H32 O4 S	368.2037	8.6	Full match	No results	No results	49154.7025096	46663.5851198	50879.5744314	43926.3356376	39096.6614771	42543.1223282	57811.1521003	53827.4657877	53795.585969	45154.1262495	54336.5753499	50087.4892763	0.864296091379916	-0.210402457977	0.0200365349643763	0.888888888888889	0.162211169536471
Com_205_neg	Aminolevulinic acid	C5 H9 N O3	131.05782	1.04	Full match	Invalid mass	No results	2474712.61533	2219935.71095	1963252.17418	2226297.52531	1910865.29061	1809019.76116	6017046.06825	5586159.53879	5394445.01204	5426480.9674	5660553.31538	5291483.27634	0.377637211385233	-1.40492716378	6.16069326138113e-07	1	1.08151801939267
Com_2060_neg	Gynocardin	C12 H17 N O8	303.09466	1.189	Full match	No results	No results	33957.3759455	30108.5211412	35242.668796	32046.2445572	37794.3398998	40227.6363392	75526.1351928	61966.4475799	67973.3349006	52370.2483992	55034.6510609	67932.8644003	0.549828682946624	-0.862945924913	1.28291432735351e-05	1	0.657610474135111
Com_2063_neg	p-Cresol	C7 H8 O	108.05728	1.565	Full match	No results	No results	45033.2903099	49180.3147908	52515.5914906	55450.0612444	42720.1182519	54197.4061155	4620.73815308	4200.7094737	3234.26131821	4767.39395096	3527.44970211	4153.98990703	12.205768874933	3.6094912722	1.24209337186272e-10	1	2.77003975370907
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	15273.0100541	15085.3211225	21761.7820669	13091.8621333	11357.5408324	16835.4435481	38192.1591191	57517.4177061	67728.4423546	44287.0107029	50501.1067699	65033.8838339	0.28894683486293	-1.79112402824	2.2023061414326e-06	1	1.37267026191934
Com_2072_neg	Diethyl diallylmalonate	C13 H20 O4	240.13531	11.361	Full match	No results	No results	40507.8304865	40575.055571	40278.3609583	53075.9538585	40751.5687321	33055.5442082	67040.7581842	45307.4078918	51049.5077347	55761.9406303	54074.3617344	50259.9813825	0.767384700748756	-0.381978092488	0.00863256420006575	0.916666666666667	0.295592234230642
Com_2075_neg	Androstanolone	C19 H30 O2	290.22554	14.003	Full match	No results	No results	57035.0689371	37124.3572216	36986.0117065	34833.5451879	27670.8956089	32915.8718932	48142.3779424	27732.927687	45711.1791086	51034.6412548	62739.9415772	43242.8713167	0.813218045159575	-0.298285866211	0.1981071438277	0.75	0.230216734125365
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	38736.3026393	32973.5983182	45750.834495	45480.5109495	43934.2546142	53804.7605618	4748.99014364	4257.24713549	4052.43478296	4310.228424	4168.16419208	3873.56950129	10.2587074268581	3.35877706108	1.73851361762047e-08	1	2.56225911442852
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	52941.9449686	50631.3049152	48699.471615	49345.0459243	38909.8619146	53216.3905477	47941.7160379	48529.765834	52345.7860358	57149.5642899	49632.7595939	64635.5296584	0.917276089379083	-0.124572061363	0.228196337011141	0.583333333333333	0.096672117693087
Com_2099_neg	2,4,5-Trimethoxybenzaldehyde	C10 H12 O4	196.07346	9.928	Full match	No results	No results	35441.4624183	32411.9309868	35832.0488292	54219.4050099	40317.7837775	39117.1765836	62362.1462107	52098.1998686	46688.237712	45682.6709085	45682.583731	35161.5673582	0.825026411118998	-0.277487790583	0.100184923819032	0.75	0.214718688997428
Com_20_neg	L-Glutamic acid	C5 H9 N O4	147.05282	0.986	Full match	Full match	No results	59753415.3269	59362086.7764	58687553.8657	27866796.2976	55391424.7936	57709801.7234	131176372.526	114963267.159	116451757.006	121861942.451	124392317.262	119536106.219	0.437642861396835	-1.19217405672	0.000813248275799569	1	0.947736226649092
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	25904.7795087	41462.2419866	47922.385696	45824.2395786	40398.9637152	36517.4595479	59399.6492636	57830.6267904	60121.4655166	40879.1888019	57252.6032288	49354.2434468	0.73276597382254	-0.448575581814	0.017044896413259	0.916666666666667	0.356298492619622
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	3097063.17773	3649014.42955	3574386.26162	4153870.00454	3791220.25278	4178072.30934	2331446.67408	2145564.8323	2330821.57072	2705657.32611	2891589.34056	3029978.62724	1.45406812828861	0.54009486626	0.000449362994037949	1	0.416923946782868
Com_2113_neg	dehypoxanthine futalosine	C14 H16 O7	296.08874	8.115	Full match	No results	No results	35179.3251605	39242.8412928	39658.9428347	41955.1479485	39197.7283474	38539.908308	58549.6349124	44398.6404099	55308.2250252	49710.1965045	46255.576163	44161.5105114	0.783467154712905	-0.352055301014	0.00270695619701728	1	0.265278989337481
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	41092.3644486	40434.3366099	34456.6449846	40051.1657744	37237.9931413	51830.9260888	49547.0876503	36289.4841895	40505.067082	47128.4182928	50553.7531975	39228.2940515	0.931059721429466	-0.103054384626	0.387154949397441	0.611111111111111	0.0798203195197868
Com_2123_neg	clindamycin-2-phosphate	C18 H34 Cl N2 O8 P S	504.14622	6.325	Full match	No results	No results	44845.6160888	44951.3481768	53633.8183692	44168.6223166	41946.9307852	48046.4691983	43589.5051304	38433.2028034	42196.0066496	41724.0600419	53683.3930199	41138.6142608	1.06453334267726	0.0902211377299	0.292254877404176	0.777777777777778	0.0729821370949258
Com_2124_neg	3,5-DI-TERT-BUTYL-O-BENZOQUINONE	C14 H20 O2	220.1457	11.881	Full match	No results	No results	44998.4356502	41918.4897864	40371.6967584	38421.7921401	32468.1299025	39931.4659106	60004.8692407	44102.470734	62255.1702221	48856.8606273	53761.171389	50481.2576146	0.745347363210948	-0.42401515604	0.00193056655839465	0.972222222222222	0.322477625257288
Com_2125_neg	Secobarbital	C12 H18 N2 O3	238.1327	12.156	Full match	No results	No results	39136.6885343	46366.815348	40425.6182077	42992.4374912	46623.8125643	40565.6025669	70674.7873896	54762.182935	58264.5904663	60132.4421042	58013.9930754	61529.2934347	0.704807323351493	-0.504699180124	2.39349012107223e-05	1	0.385915282819494
Com_2132_neg	Tranilast	C18 H17 N O5	327.10969	8.859	Full match	No results	No results	49340.2348954	48727.8810919	45154.7726207	51393.8144845	49120.12535	48882.044706	32493.3284609	29257.4192077	28604.8157997	37632.4477647	35533.0592497	38367.094434	1.44941073326035	0.535466483004	0.000411985423281105	1	0.416759328512104
Com_213_neg	D-Glucose 6-phosphate	C6 H13 O9 P	260.02873	0.955	Not the top hit	Full match	No results	3915198.88976	3747564.36396	3936663.9711	4086022.22808	3766925.94158	3711178.6384	5681458.707	4852168.84568	4613967.28021	4666425.30898	4742521.17008	4353692.09344	0.801223349119049	-0.319723630343	0.0010813325781193	1	0.241921271083834
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	32728.5547164	41806.3760347	37642.8898277	33323.7707093	39345.8614969	33224.754136	55061.3432203	45725.5800957	44877.7335325	41938.9073199	46736.5254118	48508.8816073	0.770984621246652	-0.375226011754	0.000979792439276629	1	0.288848364585454
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	18298.1302523	27857.0113065	32419.3777441	31650.8209112	21395.195023	28375.8185586	8455.11253752	6020.80670668	6387.46199447	6794.5547545	7647.24408896	6357.00211532	3.84032581484637	1.94122871499	1.83015014197601e-06	1	1.47189065401788
Com_2158_neg	2-(Hexopyranosyloxy)-2-methylbutanenitrile	C11 H19 N O6	261.12032	1.197	Full match	No results	No results	42062.9682918	42795.5823353	37220.295948	38751.0402252	40225.1901283	36149.3198693	47728.5614228	26617.0639705	41216.2541111	33179.8726808	43425.3346009	32267.6135442	1.05689715738612	0.0798350004221	0.46496589857649	0.555555555555556	0.0809000087545452
Com_2167_neg	2-Bornanol, 2-methyl-	C11 H20 O	168.15099	10.668	Full match	No results	No results	42235.1061454	46662.8374485	51235.7714169	40207.130183	37382.0738399	43592.0353182	10726.428838	13298.2916038	6553.22302748	10698.211084	7737.09082408	7390.21893972	4.63295929630991	2.21193400737	6.20507422533534e-06	1	1.72314913434836
Com_216_neg	D-(−)-Quinic acid	C7 H12 O6	192.06297	1.214	Full match	No results	No results	1438171.7362	1535950.45704	1838606.80643	4402962.87725	1287580.58104	1269947.71143	2227828.60951	1557944.16366	1595841.75544	1956184.22827	2071944.10278	1951279.85011	1.03628172129834	0.0514162642874	0.748797691271054	0.777777777777778	0.0778967164047446
Com_2170_neg	Ketotifen	C19 H19 N O S	309.12023	8.611	Full match	No results	No results	32352.4288743	37447.3036939	35974.3951454	37411.3142592	39979.8238696	48938.2486107	6182.07051978	5457.56544622	5206.09317147	5335.34012413	5822.15191788	4731.00982023	7.09054428238	2.82589637547	5.82140909370872e-10	1	2.15934387805626
Com_2172_neg	(+)-syringaresinol beta-D-glucoside	C28 H36 O13	580.21484	9.148	Full match	No results	No results	36818.7109754	49660.1011849	25878.6913176	35688.7261289	34221.0889522	38809.0271543	57172.9119756	40377.9559831	37494.6436067	50657.5132322	43968.1282526	41348.201052	0.815721616803548	-0.293851210559	0.0792698565458443	0.861111111111111	0.233605341460291
Com_2174_neg	6§-isovaleroxylabda-8,13-dien-7a,15-diol	C25 H42 O4	406.30885	14.676	Full match	No results	No results	39281.042092	46492.5113631	35619.8354578	44942.8943028	36541.5248622	31429.1401974	36784.3932608	42636.2133143	59404.4353236	49101.2985333	47265.3600423	48412.1150553	0.826176995671785	-0.275477204982	0.0588726711821263	0.861111111111111	0.209569024532162
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	2769755.92842	3163011.23152	2838489.28621	3488881.54756	2873811.18878	2775397.6768	5898459.95263	5151958.32051	4623940.92713	4797743.29065	5290614.7221	4714194.42355	0.587636538532996	-0.767003991162	1.54297650418063e-06	1	0.587780399977921
Com_2180_neg	3-Methyladenine	C6 H7 N5	149.07031	8.596	Full match	No results	No results	11760.8639527	12226.9195619	11924.7700089	11918.7507489	14263.4300709	13756.3391889	41088.4560235	59931.572511	48247.0161327	51153.2876824	52186.1233034	52196.774404	0.248852590958486	-2.006636687	4.0550905764654e-09	1	1.53334434510434
Com_218_neg	Ornithine	C5 H12 N2 O2	132.08958	1.143	Full match	Full match	No results	3440335.47066	3045466.78169	2532889.38727	3402854.59965	2970850.4247	3574195.24664	331831.90741	4126521.49301	3467350.45881	3773763.85064	4305700.71329	3729397.93849	0.961084807389921	-0.0572643529596	0.64769981388234	0.805555555555556	0.253578783547261
Com_2194_neg	Diethyl 2-butyrylsuccinate	C12 H20 O5	244.13016	6.291	Full match	No results	No results	40114.1115208	44425.2913441	43370.6514173	49689.0262928	35333.5650696	42765.5097179	9247.07767541	13717.2754351	17101.7961182	20606.0337322	21937.9758449	12025.3479333	2.7019262026821	1.43398827108	0.00032547910846804	1	1.14252490501318
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	4366.95239925	5326.53239238	5107.40978698	3856.4351671	5218.48846686	6346.51749855	6193.20895658	58393.1307736	5828.92451513	5313.819183	5744.67506712	5438.4692263	0.347733989834939	-1.52394400231	0.239284303337171	0.833333333333333	0.579257677959415
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	12281444.0761	16683184.1493	58401061.2607	60898775.1774	10384473.8529	57436281.6325	117976812.211	107983706.882	108097700.88	111252176.674	116911323.358	110251717.023	0.321329004613015	-1.637876884	0.00970947717974995	1	1.55114385682497
Com_2204_neg	Dehydrovomifoliol	C13 H18 O3	222.1249	8.633	Full match	Invalid mass	No results	31877.2905161	32874.2328412	35387.3788682	36490.6849959	34711.0305645	33355.1387149	46612.8584897	42795.0789184	37720.315871	40533.8796059	54208.5346458	45854.8046537	0.764573332640296	-0.387273213232	0.00251374884247298	1	0.290383978408534
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	29994.781774	33157.7741089	35461.1050818	35972.4313495	25911.3050998	24285.7757019	60518.0244854	48327.4750182	50623.2393162	49557.2797854	51437.6141489	55850.824196	0.584175553964801	-0.775526108017	0.000127660619882423	1	0.60296384902832
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	8307.32619445	3681.67928191	5454.47691896	5403.17090565	6036.88390109	6025.74922789	51703.4181438	54055.5906334	55080.6784147	52835.572144	52985.7691266	55504.3525636	0.108358279585359	-3.20611870186	3.81631368888062e-06	1	2.48634421813079
Com_2211_neg	(+)-yohimbine	C21 H26 N2 O3	354.19291	13.036	Full match	No results	No results	27339.4998976	31189.3506332	22614.2459029	29739.9842818	24153.1706046	20434.6606693	59514.7778184	38357.1553554	52366.8939049	55794.9914067	58695.0387534	52412.0370731	0.490226630427857	-1.02847923748	1.87246282832248e-05	1	0.788902897362206
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	14580.5310899	14694.012148	17402.4830204	14702.7179591	11365.5335938	15438.5171904	23917.9007742	18691.6866705	23502.4539026	56319.5262636	15613.5026504	24331.1103024	0.543083318596754	-0.880754544914	0.0319055402206819	0.972222222222222	0.580532861602604
Com_2215_neg	Remoxipride	C16 H23 Br N2 O3	370.08912	6.98	Full match	No results	No results	41789.9473278	39218.3578672	35153.2961308	41301.4429773	36025.3621755	45881.293093	34365.4489147	40023.7496312	38507.2740501	44286.4265616	54976.4855381	40496.0097631	0.947415748174866	-0.0779304419411	0.553529692160521	0.472222222222222	0.0590858019091345
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	31108.1651156	35662.081568	32875.602333	33882.5905471	26022.9126437	26794.4690816	46166.3506435	42132.3781883	37111.7988916	34205.7818959	33506.2584357	34823.8157842	0.81749847552069	-0.290712054626	0.0221556417991042	0.888888888888889	0.222914136222987
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	2650614.09815	2579777.2848	2023005.32465	2692877.81563	2562920.16342	1976478.93944	5337188.01507	4744537.54564	4721733.10444	4393326.94784	3778461.65051	3810250.9147	0.540802845245548	-0.886825353011	1.64584198954041e-05	1	0.680150351336645
Com_2221_neg	Swertianolin	C20 H20 O11	436.09941	7.987	Full match	No results	No results	34986.1252959	29493.0443324	35454.1377746	47094.8283654	34219.3233951	37418.2015598	36676.5636138	32861.935219	41167.851538	42972.1915274	34152.1052861	29260.9337221	1.00725076398738	0.0104228997535	0.947547053025229	0.444444444444444	0.0100786381239457
Com_2229_neg	klyxumine A	C24 H40 O8	456.27106	11.986	Full match	No results	No results	25907.5826571	24856.8705258	28107.5496933	21560.7101852	15320.2443662	26521.1474861	48228.2139077	48222.2032606	51135.1736574	38929.177226	43928.3865498	54188.9723066	0.499852586772949	-1.00042540738	0.000167433123446321	1	0.781227173523964
Com_222_neg	Linetastine	C35 H40 N2 O6	584.28697	9.302	Full match	No results	No results	2637616.43797	2567696.10802	2009883.21003	2675117.07222	2549455.42824	1962660.12304	5317221.42963	4729984.08483	4704486.75346	4312865.14654	3762548.82034	3796834.64701	0.540957795972272	-0.886412051513	1.71248550833605e-05	1	0.679848929531256
Com_2232_neg	maurenone	C16 H28 O3	268.20286	12.92	Full match	No results	No results	35701.2196423	34541.831041	37657.3953392	38712.5003094	26755.6201037	31737.5987404	10966.5733419	5838.9634334	7355.78468371	8231.11214693	5691.18482881	5210.60683474	4.73749475592397	2.24412434632	3.87007542152752e-06	1	1.74855484981328
Com_2233_neg	(+)-Riboflavin	C17 H20 N4 O6	376.13732	8.23	Full match	No results	No results	40369.9074657	39162.5749671	46981.4509507	35911.6543127	40199.0350051	31597.0841688	37208.0840906	39562.4922754	26752.6872996	42583.3271037	39800.8328184	37252.3972985	1.04956934424831	0.0697974875431	0.563028870759089	0.583333333333333	0.0576794973048387
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	46645.4388137	32566.2010104	29104.0155116	33443.587503	34404.66796	35396.3104602	9251.07790771	7610.46529497	7321.57167876	7222.64979851	7292.57825492	6771.85793827	4.65272238073336	2.21807510674	1.38406883927326e-08	1	1.69244771045937
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	20148.0329562	20868.2205235	27644.6364743	20815.4297096	19339.0978506	20845.8641787	35529.9278101	32020.6797489	23496.7910023	35581.3419579	24064.3987392	29404.4355464	0.719950181635895	-0.47403101499	0.00663970478392263	0.944444444444444	0.355927310687548
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	32825.9619191	34896.1980556	34823.6631556	45632.4854392	26908.5106045	44254.3954427	47034.0834506	51330.6142781	36640.6089129	47625.1625476	49438.6423629	42763.4938671	0.798090220343909	-0.325376249335	0.0365606823177975	0.888888888888889	0.260291939865965
Com_2253_neg	(+/-)-pantetheine	C11 H22 N2 O4 S	278.12937	7.267	Full match	No results	No results	36028.834497	40012.8144114	35664.1391021	41132.230162	42593.7585103	37385.8581629	31575.86259	31069.8177376	31644.8103	30294.4231517	32454.5316815	31696.6473884	1.23356180225539	0.302829997417	0.000586813561573142	1	0.229810939918696
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	28667.0207602	27565.5040249	32610.1628632	34369.193842	30658.1257168	34453.4431021	45838.5336286	51825.4657418	43118.1824942	52852.349321	53834.7117841	39328.6003072	0.656641793946044	-0.60682151738	0.000104572322796474	1	0.461486351257743
Com_2257_neg	6-Decylubiquinol	C19 H32 O4	324.22915	12.145	Full match	No results	No results	31494.1646039	31394.7756769	33295.2404387	32469.7065541	33231.6130805	28321.5222679	62269.8223844	39074.7935305	38589.0653851	31630.3043433	25221.1866167	31348.5708644	0.833752254344423	-0.262309337748	0.31658084832218	0.611111111111111	0.163754734392063
Com_2261_neg	Betamipron	C10 H11 N O3	193.07343	1.243	Full match	No results	No results	40814.3234953	33951.8653451	45286.9397234	35611.1110892	35025.0241153	35232.5965622	29548.900608	39967.4243524	36643.8255551	37054.8872918	41749.1351742	43961.3753441	0.986879192745985	-0.0190546046266	0.885626755385179	0.611111111111111	0.0257603127639261
Com_2262_neg	Picein	C14 H18 O7	298.10443	8.647	Full match	No results	No results	33617.6351965	35475.8638353	30879.9933049	40192.2942864	36908.2366421	43580.7933087	43328.4174829	36348.7330299	45192.0154449	35430.7457494	36489.0361141	46170.0262594	0.908197844549258	-0.138921482109	0.202667811898372	0.694444444444444	0.10748512827262
Com_2275_neg	2457	C24 H32 O3	368.23607	10.425	Full match	No results	No results	27477.7352713	34222.5760269	36392.7339515	35510.3483748	36300.8292442	41055.6531086	36505.709052	32904.2942513	35500.7900239	44475.5052362	38723.2512924	42796.6129039	0.913617347653221	-0.130338050211	0.228459137294383	0.694444444444444	0.101529229655107
Com_2278_neg	(+)-syringaresinol	C22 H26 O8	418.16177	9.148	Full match	No results	No results	31615.8709543	39601.8924399	34742.1765043	35046.608088	30671.6070407	34788.9314771	47297.0175773	47247.1674525	27528.0968608	33629.2389705	40606.0336773	50985.0600463	0.834910039068648	-0.260307338237	0.168966219268357	0.722222222222222	0.178437259902485
Com_2280_neg	Dimethylbut-2-indioat	C6 H6 O4	142.02641	15.839	Full match	No results	No results	29779.9411983	5315.28599883	32299.3071018	36105.5645638	25525.7284313	33464.4586654	43171.936077	52911.9563274	44303.5351279	41389.1203024	37865.1336094	41113.5076419	0.623152645701861	-0.682342489868	0.0930202343558749	1	0.68565141011989
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	30021.4149746	26015.7522594	23041.0863776	30180.8387311	29508.0435964	28641.0512715	45196.3959749	43614.1307585	24798.6450421	38352.35841	35091.7538154	37146.1972258	0.74669301772971	-0.421412854317	0.023688050067908	0.861111111111111	0.308157866090587
Com_2284_neg	Acetanilide	C8 H9 N O	135.06789	0.611	Full match	No results	No results	41730.8862637	43473.6743257	35062.1905816	39630.9218232	36682.6226681	24893.3952164	41441.2579919	39820.3401641	37633.7223324	37925.551862	40643.2676876	41492.5790638	0.926836004909944	-0.109614005048	0.325500895111264	0.611111111111111	0.100471793909675
Com_2288_neg	Pristinamycin IIA	C28 H35 N3 O7	525.24647	14.607	Full match	No results	No results	29581.4993993	21673.1480608	20247.1970014	31119.7552581	18861.123173	22323.816885	34886.4777602	30508.1340272	28169.2332	33475.5581209	32542.9510511	40303.8309469	0.719442115027226	-0.475049479809	0.00796145188367865	0.916666666666667	0.377017901943647
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	39215.8518173	31931.0670606	44143.7199951	34907.4971168	36599.6768685	39248.4868839	42404.0313008	39753.984661	38692.1828379	38026.091262	35810.6369757	40170.5156379	0.962483015940518	-0.0551670118907	0.436144049900467	0.638888888888889	0.0465876912440058
Com_2299_neg	bentiamine	C26 H26 N4 O4 S	490.16734	6.479	Full match	No results	No results	43705.4577599	40032.1367582	32661.3764252	32290.2969965	32389.5551216	39954.4287408	40341.0205988	43786.2739365	29216.5105748	47821.0248733	35030.602184	43292.0261665	0.92294291041341	-0.115686683648	0.434408156804273	0.694444444444444	0.0843467464366536
Com_229_neg	Droxidopa	C9 H11 N O5	213.06272	1.077	Full match	No results	No results	2340340.36497	1980954.95725	2041640.99452	2150604.94019	2247460.17842	2299136.71899	4735654.51128	4073921.75865	4204099.53238	3766805.88714	4420951.43213	4521197.42744	0.507729492496932	-0.977868030519	3.51259849230927e-08	1	0.748020722029662
Com_22_neg	N2-Succinyl-L-glutamic acid 5-semialdehyde	C9 H13 N O6	231.0735	1.066	Full match	Invalid mass	No results	11877655.1873	16375391.7459	58156011.8071	60551283.8677	10035249.3011	56790757.4271	118024409.095	107315097.052	107280578.476	111103029.849	116070076.12	109655013.589	0.319347110054235	-1.64680270005	0.00991785452652613	1	1.56590405167717
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	37643.6561994	42182.8689061	43552.5913684	37550.26528	31899.5450589	32703.0240049	35978.4891477	36202.1697757	37290.1694284	30155.3087235	35343.2100164	36254.9816593	1.06773661988324	0.094555819264	0.342058042615624	0.722222222222222	0.0676051274472334
Com_2308_neg	aminoterephthalic acid	C8 H7 N O4	181.03709	1.453	Full match	Invalid mass	No results	37720.7115019	31274.1079604	43245.3198253	32076.6948169	34112.2314673	36399.5813599	44985.0714687	38927.2933798	41192.8183754	39918.3700702	40392.7139087	39856.676261	0.875875846303474	-0.191201709783	0.0367111432971355	0.861111111111111	0.151916637458246
Com_2311_neg	5beta-cholanoic acid	C24 H40 O2	360.30415	14.322	Full match	No results	No results	29470.5624973	34435.9345186	33529.999851	37280.9453524	33068.4239399	39792.0012978	36489.427897	36691.2260176	34995.3968626	50535.1925484	40085.5323679	45911.1629857	0.848267810915298	-0.237408277644	0.0565744503583614	0.833333333333333	0.176838654725971
Com_2317_neg	AMPA	C7 H10 N2 O4	186.0634	1.148	Full match	No results	No results	29807.9033632	34049.7775908	26994.6796418	32049.2920523	39745.7377553	29703.5505164	50428.2942842	29168.3563481	28754.4658017	35612.1982937	39548.2300043	33242.3529661	0.88741629545094	-0.172317049561	0.319629213595971	0.611111111111111	0.120751391979078
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	26490.3739888	28800.3365811	31277.0723592	34545.9922713	27372.3253134	26410.650046	44678.3666357	49854.187255	40869.0209794	47955.1025337	40742.9703732	40982.2653493	0.659783794741474	-0.599934751257	2.8496264698812e-05	1	0.461338553014847
Com_2330_neg	octisalate	C15 H22 O3	250.15606	12.539	Full match	No results	No results	32747.1642659	31511.8938529	29953.2582788	41277.3092742	34644.5788822	35361.1091254	45708.3229189	28235.3333515	33806.7016778	33755.1479863	40311.2530519	31126.8777104	0.965022091606309	-0.0513661254745	0.750356032333509	0.5	0.0332814418239062
Com_2331_neg	1-(tert-Butoxycarbonyl)azetidine-2-carboxylic acid	C9 H15 N O4	201.09946	7.162	Full match	No results	No results	39265.7569076	36142.6915325	36761.9199037	35374.0215892	38991.139227	37274.3878022	10941.8297399	8822.18419768	9318.20285433	8259.49406447	15559.0505262	10901.404609	3.50787333758757	1.81059665584	2.49986266910252e-05	1	1.41148006076486
Com_2333_neg	Omadacycline	C29 H40 N4 O7	556.29237	14.535	Full match	No results	No results	29651.7250163	35749.4150546	22539.7557738	39273.4567058	38804.5253131	29232.4106867	31909.0603455	32624.9179666	36127.7750852	37284.4928068	34518.6612006	44800.0144598	0.898678382477549	-0.15412319608	0.272167319265705	0.638888888888889	0.13129878794571
Com_2335_neg	8-Epideoxyloganic acid	C16 H24 O9	360.14092	6.642	Full match	No results	No results	23403.9984426	38722.936068	36111.6507192	30501.1022261	33531.4107198	29857.9777635	48868.6511933	42229.424823	42900.7176253	34178.7619011	42371.3766639	38542.3292372	0.771320016710214	-0.374598543785	0.0142017596776754	0.916666666666667	0.295637280718379
Com_233_neg	Etofamide	C19 H20 Cl2 N2 O5	426.07626	1.138	Full match	No results	No results	818062.564702	915002.812986	855887.529791	931798.451427	707284.581448	763967.964318	5273166.95877	3393112.06353	2356563.47172	2168329.46788	2039742.19793	1817626.50051	0.292811214996536	-1.77195728338	0.000583256475233857	1	1.28257646408946
Com_234_neg	Lauric acid	C12 H24 O2	200.17722	13.233	Partial match	Full match	No results	2815104.86761	2666525.05775	2691629.76683	2545118.06607	2189837.33966	2654833.86078	3707062.08116	2944924.41447	3038543.45654	2962593.2496	2828124.69102	2999141.03342	0.842138605461249	-0.247870392528	0.00920112252105676	1	0.188874588447725
Com_2354_neg	dictyoquinazol A	C17 H16 N2 O4	312.11001	7.836	Full match	No results	No results	29606.5229497	32346.0037197	30405.8269968	29195.1224736	29221.05247	23715.53204	46020.4329486	36613.9072751	37708.3669786	46533.4445485	41369.986034	33546.6652231	0.721651176044719	-0.470626443644	0.000931228337083473	1	0.357495257151087
Com_235_neg	2,3,4,5-tetrahydrodipicolinic acid	C7 H9 N O4	171.0525	1.068	Full match	No results	No results	2095797.97502	1959226.27675	1997437.97188	2118616.79349	1966341.69875	1972351.23507	4791066.00257	3726650.32741	3850268.07987	4020736.82616	3957449.14316	4409352.05185	0.489174566390318	-1.03157869899	1.39565551928462e-06	1	0.786585971727605
Com_2377_neg	Metirosine	C10 H13 N O3	195.089	0.588	Full match	No results	No results	20157.7659163	17529.2480249	20628.1069284	22540.0766368	17847.4664369	20603.2139402	23420.5235984	23196.3913871	22253.1554461	18652.9529034	24239.7952318	22294.3636077	0.889962596171845	-0.1681833919	0.0571270139853441	0.833333333333333	0.129256115212182
Com_2389_neg	CERATODICTYOL A	C19 H36 O4	328.26042	13.948	Full match	No results	No results	35510.4757225	30830.9715556	28830.369109	30931.1503973	25147.7586856	31162.2484483	7048.42428871	5380.72353359	5658.4717831	8503.14070103	5624.68451937	5025.96674267	4.89812190880374	2.29222868142	1.46341523569161e-07	1	1.76894191829868
Com_2391_neg	(2S)-2-Hydroxytetradecanoic acid	C14 H28 O3	244.20289	12.292	Full match	No results	No results	13807.6663467	17271.8140031	19574.8645341	14361.5727467	10860.9047213	11689.9950143	6651.92089535	3764.08061555	5240.17859563	3448.03544104	3496.64084278	3202.49012622	3.39362250202576	1.76282609206	1.25465460826941e-05	1	1.3679753451566
Com_2392_neg	2-Benzyl-5-(4-chlorophenyl)-1H-pyrrole	C17 H14 Cl N	267.08142	7.438	Full match	No results	No results	31156.8372429	29778.0746894	39293.9491124	30982.4681532	27131.8167229	33706.9767337	35164.6006561	39129.7603492	35370.4572872	41477.2923029	36761.7419944	35888.6565356	0.85816153277448	-0.220678861384	0.0273209416433335	0.861111111111111	0.174660834867798
Com_2393_neg	Paradol	C17 H26 O3	278.18727	11.918	Full match	No results	No results	28666.6632583	29165.948718	32591.2614148	32895.2331335	24711.2345973	28793.0864036	33599.2277322	23158.5257375	21466.1687844	22801.4460512	25080.2955726	17805.4422566	1.22869896754348	0.297131497298	0.0524805876882266	0.805555555555556	0.243826470166549
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	7183.36640545	6787.70948296	6285.11636087	6777.52891905	8467.12416789	6481.02922918	36355.6571777	44674.1711954	42266.4849727	45429.5084703	42406.6498358	42490.823232	0.165528464507244	-2.59484876866	6.10981769356358e-11	1	1.9901141888445
Com_23_neg	2-Oxobutyric acid	C4 H6 O3	102.03151	1.13	Full match	Full match	No results	25281598.1286	24812686.3218	24398288.512	91673075.3326	60022413.1424	29203739.6271	47986465.6704	43146866.7801	44201815.911	44701418.4971	44069865.1186	56238010.0927	0.910992917066005	-0.134488257713	0.356495574074967	0.666666666666667	0.267640026867051
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	36707.7875615	30975.5102692	25376.2606461	36311.4157286	30863.6928872	34660.9115024	40980.3455474	42956.6655035	33331.8992244	35954.796868	33730.5271965	37497.1276098	0.868319875193109	-0.203701488458	0.0705299690845417	0.777777777777778	0.159859947508792
Com_2404_neg	Erythronolide B	C21 H38 O7	402.26069	11.217	Full match	No results	No results	30872.0133188	37595.7272056	27965.3275558	31789.3209591	31542.6590083	25262.0352271	5105.79087234	4236.9874769	4001.10466502	3890.35324447	3903.93929748	3636.15330448	7.46850033012546	2.9008185799	1.1965314276359e-10	1	2.22022221286686
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	13343.781054	16392.3370958	15387.6287225	14317.9768251	15892.2451952	18671.6668944	37603.4583886	34202.6120853	39273.9043499	45031.8940238	42391.0898043	31502.8782078	0.408709783501459	-1.29085131656	2.5359306821793e-07	1	0.986901099545638
Com_2427_neg	excavatoid A	C21 H34 O9	430.21969	0.542	Full match	No results	No results	23054.8359845	31894.7862703	22502.4677697	8495.67860869	23367.2124288	27242.4694811	23327.9357862	32999.1622316	44017.3336878	38963.1555376	32319.511035	28171.1570931	0.683476691472181	-0.549035956282	0.0785548657335832	0.888888888888889	0.479942436111585
Com_2435_neg	(+)-Marmesin	C14 H14 O4	246.0883	7.875	Full match	No results	No results	29298.2572242	23702.2620901	27084.5824684	35088.7809783	26001.9219491	28843.778564	41511.8672565	44389.225835	28340.6451471	40093.7183468	40372.8065078	38276.3537135	0.729745961790945	-0.454533772607	0.00414396950561879	0.916666666666667	0.345785250944525
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	28638.9685128	29778.5372675	28834.5693519	35152.2209556	23210.3008271	22734.6494747	41687.8097569	32551.3959635	39529.6811013	34231.1086501	33686.9052577	28706.9173336	0.800162513991308	-0.321635051989	0.0269529943153626	0.833333333333333	0.250691111647133
Com_2440_neg	Flucythrinate	C26 H23 F2 N O4	451.15993	7.203	Full match	No results	No results	23297.6353764	18457.3308185	25176.807349	28139.0143815	34583.3048318	29135.601705	19974.7681344	14728.5113014	9933.88433919	19573.8823347	10354.6097287	24296.1327795	1.60617865286594	0.683632370607	0.0191936297731397	0.888888888888889	0.564192743190724
Com_2443_neg	BILA 2185BS	C35 H46 N4 O4 S	618.32507	11.878	Full match	No results	No results	30527.8378594	25621.4243608	15419.4099575	26031.3471383	21946.687643	21365.9580154	32617.4667623	29112.6802695	43249.0382171	20930.1320852	32428.810859	28250.8989967	0.755203385197257	-0.405062863296	0.0668890342082552	0.805555555555556	0.3088677320564
Com_2446_neg	coproporphyrinogen III(4-)	C36 H40 N4 O8	656.28899	8.569	Full match	No results	No results	29405.2084164	23334.1453974	27480.7351419	29396.1580365	29630.5526275	26960.2570777	40945.1167509	43815.5397305	29726.35704	42182.516212	39401.2725405	35836.6576334	0.716695602477978	-0.480567592476	0.00120511865852781	1	0.362909782046615
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	30689.0321088	26482.4446787	26125.9329604	28555.7305552	25246.1727232	25412.3517542	20044.6225003	32033.3398896	33399.4222209	31519.3300238	31496.8562661	23636.9896233	0.944118605585097	-0.0829599843034	0.651710441065999	0.666666666666667	0.0525310694832127
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	17418.9829301	21092.8002602	20001.6087876	27043.9165835	19017.5953158	27666.1771876	50474.5184658	31331.9173189	35957.0493648	28720.4874207	32360.3805721	30494.3340645	0.63170875307039	-0.662668532288	0.00253036565621041	1	0.504924593139482
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	28831.4818792	31268.4213096	32340.545937	32759.2115117	24219.5325175	29593.9742068	32666.3316538	42660.1982273	38520.9983518	31747.1053529	32385.6785451	34514.6821706	0.84243474981724	-0.247363147181	0.0272571397361931	0.888888888888889	0.188510449142804
Com_2459_neg	clavulanic acid	C8 H9 N O5	199.04737	0.892	Full match	No results	No results	23898.2576909	19599.8173544	22713.526326	21238.8223007	22396.0791152	27706.5518721	36393.2836162	32018.3368312	35580.2098398	27258.0401581	28256.1256045	30407.4684118	0.724293325116571	-0.465354014996	0.000781508304685704	0.972222222222222	0.356573878555635
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	25391.8669078	16398.1773009	24764.6055525	18076.4309764	23066.4806638	22061.3494315	29763.495221	25976.3028535	28699.6578946	29542.7871766	18743.8135158	29697.9763903	0.798889846501456	-0.323931501448	0.0550974057043107	0.888888888888889	0.248258752088073
Com_2472_neg	glyceraldehyde 3-phosphate	C3 H5 O6 P	167.98196	0.923	Not the top hit	No results	No results	18138.2509532	21179.2544802	18218.1277838	25605.2456201	24680.1018837	32431.871376	26027.4912641	22272.5137146	22158.3753431	21671.8859139	20923.750799	21072.1029072	1.04567888907659	0.0644398914892	0.798097501213467	0.5	0.0368560631544179
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	18123.8024888	23333.6894629	28686.5699262	29535.1343215	25528.9669748	26010.2757886	48490.5190273	32300.331315	27033.4303257	35161.7311906	19673.6096138	27474.2335001	0.795326213654436	-0.330381372489	0.192830398827986	0.75	0.231226705571934
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	5459.00299866	5501.09085615	5687.28489156	5463.24396249	4778.86923145	5138.93208974	32202.7988356	41982.5157983	39933.2565032	32794.8899266	20092.2846705	30893.3597394	0.161842186974022	-2.6273403746	6.2956986151543e-06	1	1.98520075325146
Com_2494_neg	N,N'-Bis(1-pyrenylmethyl)isophthalamide	C42 H28 N2 O2	592.21464	9.437	Full match	No results	No results	24450.8153992	22246.7928401	24587.0915995	24393.850206	22162.5610381	20817.8108301	29780.0834148	32629.0547008	35082.829266	33346.3404776	26928.1159275	31633.9938581	0.73209406630264	-0.449899063496	9.75069459761324e-05	1	0.342852935388807
Com_2509_neg	IN00458	C9 H6 O3	162.0311	6.926	Full match	No results	No results	31357.1680133	27752.3258412	34248.5020043	29202.679929	27617.2519253	26947.0706331	38924.6258562	34574.0820014	29938.6644968	35345.3262084	31816.5196008	28912.2651521	0.887793501419282	-0.171703946603	0.0760940571442212	0.833333333333333	0.12981022627043
Com_250_neg	Dermocid	C23 H28 Cl2 O5	454.12978	1.093	Full match	Invalid mass	No results	3125264.72779	2354936.76763	2996273.88121	3030816.42312	2771625.06486	2686386.06833	2561165.00662	2244118.32296	1988860.90193	2116542.29393	1930823.72541	2122195.25329	1.30867697723634	0.388109038575	0.00107241987386263	0.972222222222222	0.297270444178789
Com_2513_neg	Fedratinib	C27 H36 N6 O3 S	524.25818	7.022	Full match	No results	No results	34110.021441	24302.912211	25345.1854855	29878.939774	26072.1503275	25976.4291326	4236.82810658	3669.1995347	3671.69123574	3723.61752137	3602.65127685	3473.06304546	7.40426611351118	2.88835674742	1.37074668502493e-09	1	2.20673391272963
Com_2538_neg	C-75	C14 H22 O4	254.15099	11.313	Full match	No results	No results	23861.4648576	25435.2220056	25108.9504372	27454.9068686	25711.7858371	21416.7702919	32737.8219488	16940.6904712	26292.7307727	25552.6389687	33133.4204759	29361.8877375	0.908363832046392	-0.138657830901	0.50507473875907	0.75	0.0834832382622566
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	29432.5852796	25020.8355653	27341.3686463	23235.2664068	24630.2959374	26737.1309029	4936.19466541	5238.08666712	3749.82213195	3848.03239136	3817.14565834	4250.13379612	6.05267111736687	2.59757196178	3.66487499365384e-09	1	1.99594930193266
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	16613.6156935	21984.732677	22284.4616749	13104.8818546	20192.6025726	15329.8266582	33988.1417954	15441.4115982	29095.5236549	30163.1084042	27676.0798742	32710.7767909	0.647701279615833	-0.626599500576	0.0180544635362172	0.888888888888889	0.467058253074754
Com_2552_neg	Atractyloside (potassium salt)	C30 H46 O16 S2	726.22064	6.767	Full match	No results	No results	32044.247457	19365.8672438	24132.6762274	24494.3141635	19167.6992046	23106.2781063	31052.4292539	34394.2156772	35829.4594042	30059.3395464	24155.2585515	35309.5793861	0.745864110082278	-0.423015286885	0.0127972140295508	0.888888888888889	0.331226518359683
Com_255_neg	β-D-Glucopyranuronic acid	C6 H10 O7	194.04205	0.983	Full match	Full match	No results	1635445.51799	1679372.09829	2335037.74901	2276668.29257	1864859.54158	2202739.84277	4011350.63283	3587965.32717	3448299.29358	3489293.72833	3398709.56891	3524082.92544	0.558913788035617	-0.83930232911	9.87943488272155e-05	1	0.652856910046683
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	23629.0733393	26689.4871228	19353.2794506	22094.5103585	23910.3322454	19279.6701144	34363.7439776	21857.7449354	27467.4730954	22440.9456335	31449.7016799	23998.0522646	0.835241402220908	-0.259734868015	0.0947692931635598	0.777777777777778	0.190557592031763
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	18914.4524212	20847.0220461	30509.003693	26841.549415	21964.0959966	30017.3987737	28216.0855879	23884.4687187	14653.8176824	26160.6836361	24763.1767257	20376.3797646	1.07996045956779	0.110978492176	0.53429167728073	0.611111111111111	0.0907526576399079
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	12685.3183525	22040.2320002	26281.6809053	13009.5261427	29070.8581311	21620.8404996	20862.3518158	17513.6939541	16074.2775459	18801.4197216	13502.7811639	13700.3693131	1.24143734235827	0.312011447862	0.298047363162131	0.666666666666667	0.202386412992189
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	26068.7949952	24314.7505815	24196.3558294	29886.4205851	26680.7450615	29899.3064882	4546.89137106	3854.89395971	3721.01043174	3630.40685799	3665.0601682	3500.10344481	7.02695697852261	2.81290006591	6.36154090797813e-12	1	2.15448287811983
Com_2578_neg	(20S)-17,20-Dihydroxypregn-4-en-3-one	C21 H32 O3	332.23606	11.04	Full match	No results	No results	23031.8214696	23655.7328995	14057.4418689	25999.8125904	25394.8068114	28506.4916725	15169.7750376	13407.6313267	16543.9243881	21381.4635676	17836.4058273	22749.5191191	1.31336062543078	0.393263108984	0.0715587001457688	0.861111111111111	0.294490093235537
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	19689.9211856	25445.6473902	26492.977405	22928.0576914	25735.3585217	17843.4555166	30603.6168514	28347.1011789	22476.6972991	26357.6383287	28054.2755002	28303.5918877	0.841555741973109	-0.248869260641	0.0510215510666534	0.861111111111111	0.198030179858306
Com_2596_neg	Oxazole-2-ylamine	C3 H4 N2 O	84.03211	1.226	Full match	No results	No results	26079.7559796	17474.9426825	21171.2209937	20305.7990475	17549.8822566	21414.1382443	24186.0891812	13975.3433291	18227.2799459	21701.7847057	19765.891805	20831.9560677	1.04471706272467	0.0631122748672	0.632457367486752	0.527777777777778	0.0556164855325253
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	1551638.17468	1550658.19867	1581282.36942	1548694.11575	1385603.39302	1417344.02527	3577672.15781	3236059.44497	3590068.63042	3408324.93004	3308910.04788	3098518.32431	0.446855577744479	-1.16211946245	2.91615222743615e-10	1	0.890018606693476
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	22422.8510101	25561.9720365	27500.3509469	30298.6422736	24392.1077374	23466.3608592	32381.9776788	30144.153094	32671.9682627	30286.1112241	32084.3631354	32803.7510965	0.807062083599027	-0.309248437177	0.00344736378940573	0.944444444444444	0.2421219550023
Com_2603_neg	Ebastine	C32 H39 N O2	469.29616	13.38	Full match	No results	No results	3990.69144483	4306.82120949	3635.28015493	5277.56034236	2167.01896215	3849.2546446	5285.68737624	5969.35588294	4728.03505332	5611.41550683	6183.49333245	9969.23768559	0.61532011580797	-0.700590937547	0.0127890613312403	0.972222222222222	0.540474687112258
Com_2615_neg	1,3,4-Trihydroxy-5-oxocyclohexanecarboxylic acid	C7 H10 O6	190.04758	1.295	Full match	No results	No results	20328.4043666	20393.0598571	20106.2085284	19390.7125665	18625.4496686	16906.7097772	31452.9637703	23920.0766004	21429.110745	20488.003347	18176.4650601	23012.4072797	0.835870582261417	-0.258648507585	0.0832876103042939	0.861111111111111	0.185543003963676
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	17515.1547927	23613.1012035	15881.6756199	20014.5530175	23767.2789579	27380.7408892	32110.7869266	20976.4462937	29184.7828752	25245.5311031	24994.3180978	22400.5430668	0.827386946177953	-0.273365898775	0.0966478762217692	0.777777777777778	0.217965479052108
Com_262_neg	Dodecyl sulfate	C12 H26 O4 S	266.15436	13.168	Full match	Full match	No results	2375641.10057	2346402.83467	2526532.84037	2376470.61147	2401322.42932	2277199.54031	2853238.6791	2772201.26908	2720291.69898	2706331.13775	2854485.53996	2984675.02364	0.846804820562138	-0.239898612763	1.06575265985462e-05	1	0.183666060129314
Com_2633_neg	methocarbamol	C11 H15 N O5	241.09463	6.021	Full match	No results	No results	13645.8122451	14774.1673157	14865.1961702	15681.4230854	12649.7764143	15173.2009185	35399.5449933	34079.914604	26217.1720957	23021.3315098	20945.8068607	24366.0774051	0.529108436596053	-0.91836467329	0.00043916847780956	1	0.685562757427112
Com_2634_neg	Sarafloxacin	C20 H17 F2 N3 O3	385.1233	6.272	Full match	No results	No results	19774.5841998	23549.4446044	22277.090476	22411.2001615	17952.523191	17826.4435412	24961.9445554	27393.7423529	29361.3809683	28178.0447865	33452.8547248	29233.2656409	0.717292859723873	-0.479365825322	0.000400044312294766	1	0.369672471350311
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	12992.1432473	17318.5308477	17898.3874063	12698.2145402	10111.8075366	8894.10585461	16685.6810163	11797.4136985	15275.3718294	33688.6265415	21981.0987444	13694.4082362	0.706429921040302	-0.501381644848	0.134648525398598	0.722222222222222	0.34999577141369
Com_2639_neg	4-Nitroaniline	C6 H6 N2 O2	138.0426	1.071	Full match	No results	No results	16086.3427681	15652.5615629	13779.972496	16793.3310831	13101.8767803	13453.3175881	15126.0364672	28181.0644429	13013.2101606	13663.0488169	30810.5680216	22190.6445403	0.722589837965171	-0.468751129102	0.145378453519156	0.638888888888889	0.299179462957224
Com_263_neg	Myristyl sulfate	C14 H30 O4 S	294.18559	13.88	No results	Full match	No results	1016080.8581	974532.686909	1072307.55401	1053754.51004	975803.253211	905621.218513	1678015.29793	1550772.28757	1297163.19051	1216037.33761	1173235.7675	1434981.16814	0.718317699433567	-0.47730603075	0.0014140236855313	1	0.358685844646699
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	20758.6558697	24803.8367573	22747.0343799	21928.5605586	19615.3014977	19369.4026923	32527.5791849	29435.7926037	27974.7833387	27516.3342943	23160.4711439	28030.2453085	0.766240528960226	-0.384130758262	0.00128791190656912	0.972222222222222	0.293266118700415
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	15827.6150924	20513.9516825	21787.4716141	20596.543532	15587.0148753	20605.7420478	23991.9744229	26023.3468375	31117.0505516	21002.8417563	29698.810397	32545.1892179	0.699105054822376	-0.516418828581	0.00320115790811336	0.972222222222222	0.392573692623124
Com_2658_neg	caroxazone	C10 H10 N2 O3	206.0682	9.378	Full match	No results	No results	19557.3029944	18897.3587226	18422.1663604	19646.062539	18089.9438962	17105.9683289	25356.124924	21431.9565316	32084.5945869	23498.3515249	18825.0940606	19753.7124442	0.792613936560388	-0.335309760398	0.0401708614053143	0.916666666666667	0.240536756570326
Com_265_neg	Cinalukast	C23 H28 N2 O3 S	412.18368	5.992	Full match	Invalid mass	No results	2419065.0922	2051652.45307	2366181.36741	2458591.42394	2132931.71073	2371944.67844	2486598.452	2411822.81525	2340618.37723	2410660.39748	1570216.05236	2332563.70742	1.01829089049948	0.0261497483814	0.73372158222884	0.5	0.0337979002754232
Com_2662_neg	Ibuprofen	C13 H18 O2	206.13005	6.389	Full match	No results	No results	27377.1172589	19447.5180702	22177.3540566	19230.4954446	18612.4418276	22901.8482342	27217.6616583	26660.6725939	25359.1850647	23980.4218684	24901.4154975	23707.6533263	0.854569782308981	-0.226729790838	0.0389273806521264	0.833333333333333	0.182701243467927
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	18917.1892707	22215.6012373	22594.0936998	18305.2634471	17636.25805	15650.3517856	21034.5231967	18805.2637803	23285.778366	24261.2799954	26952.2069636	24366.8093136	0.831390657520203	-0.266401558646	0.0367660205930499	0.861111111111111	0.206536934146543
Com_2669_neg	halichondrin C	C60 H86 O20	1126.57551	11.999	Full match	No results	No results	9440.3722294	5123.9457031	11203.3907881	12939.5656691	4426.27730016	7492.76771473	15960.283219	23916.9028367	31461.1655878	31807.5033819	28285.9877934	21515.9373036	0.331003950263777	-1.59507966036	0.000449891044029898	1	1.27267050127094
Com_2672_neg	Chloroform	C H Cl3	117.91427	4.989	Full match	No results	No results	5565.06591554	6800.46359162	7656.31837743	5920.55281285	7389.58366419	8021.91076065	9679.28615622	8791.53686979	7537.17215577	7570.23488812	9186.16128483	9848.86008007	0.785997709598447	-0.347402986418	0.0104940063279627	0.888888888888889	0.269665266986419
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	18984.1759411	19085.9136194	17806.635697	19364.8731556	17612.5758159	17033.3554424	24546.043655	20239.9689688	31241.9858134	22482.2256646	17161.1181621	19027.8950385	0.815799197323607	-0.293714007244	0.086388145383694	0.805555555555556	0.20560043365781
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	17932.9879135	23546.5461126	15965.8105109	20585.5975279	22304.436441	17298.5802713	36140.1346685	24328.8111645	25988.3209874	28327.7530072	29964.5703534	24672.4029118	0.694325197276877	-0.526316566648	0.00189581873876328	1	0.403844821639348
Com_2692_neg	cholic acid	C24 H40 O5	408.28871	14.423	Full match	No results	No results	14945.5207262	12283.0384618	13716.2142746	14573.703342	17739.7098085	12053.1890282	24614.2928424	31113.6658323	16442.5630316	21649.0961652	22984.9092123	19873.1197091	0.624179429797819	-0.679967281715	0.0018827376015133	0.972222222222222	0.509390442677139
Com_270_neg	Furfural	C5 H4 O2	96.02096	1.089	Full match	No results	No results	1126078.06186	1634351.1368	784245.651016	1530886.98757	1249116.54995	1232182.53837	3521510.63838	1408193.51552	3346585.55337	685950.137764	3107028.3042	3259810.2726	0.49297555388603	-1.02041198817	0.087908000289476	0.777777777777778	0.650039225992259
Com_2725_neg	dihydrozeatin-9-N-glucoside-O-glucoside	C22 H35 N5 O11	545.23603	14.737	Full match	No results	No results	19694.3339878	16372.1475036	22009.7172901	10089.5254594	21979.7178265	23002.2078704	29417.0408173	25295.2902218	28829.1012365	23600.3061719	23366.932318	27397.0972776	0.716551721574329	-0.48085725116	0.03470108691759	1	0.403704525577653
Com_2729_neg	3-(3,4-Dihydroxyphenyl)pyruvate	C9 H7 O5	195.02923	1.044	Full match	No results	No results	12721.4469418	12082.4435033	12661.8154107	12470.7839886	11258.448736	13106.4044209	34531.9483142	15376.0005732	19321.0317056	10462.6461455	28953.708642	10875.517709	0.62166007923037	-0.685802157713	0.124125610636475	0.666666666666667	0.414068279442996
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	2140197.33843	1879263.6916	2471738.71438	2492197.74366	2235128.59663	2111508.57122	175990.734605	199212.095789	169303.631456	138325.502458	131759.972597	138805.045638	13.9816203533231	3.80545966163	2.819884024518e-10	1	2.92249221720004
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	14122.9234247	19546.3172198	18298.5259019	15782.4964449	14046.8625161	8906.44996953	18377.0136313	16736.2560253	14924.8346307	17655.229943	30753.9771786	21301.4978708	0.75744866293469	-0.400779983515	0.100904027528083	0.777777777777778	0.308435468795892
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	20049.3270512	18762.0693335	14524.9580508	18137.6145979	18142.2528537	17371.0628873	24953.8202321	23574.8395455	19748.2627909	20934.4193337	25002.8282052	19655.7048208	0.799188651156817	-0.323391998539	0.00578667153226579	0.944444444444444	0.247175125873459
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	17011.759489	17978.0334357	18030.9774755	19755.5594694	18854.4816628	20121.3787821	28847.086272	21600.5453091	22743.8075832	23470.1137155	26564.8762967	24537.0392604	0.756291060954771	-0.402986527923	0.000556998738384158	1	0.305379304307487
Com_2754_neg	2,4-Diacetylphloroglucinol	C10 H10 O5	210.05256	7.706	Full match	No results	No results	18181.2664385	18775.9910024	18024.2295937	21631.9861578	15499.4126303	17781.1247023	22617.8821162	24526.3748738	24727.6127282	28775.9330117	29989.1684521	27606.3269921	0.694462336117983	-0.526031642537	0.000160881987918559	1	0.403093578087022
Com_275_neg	(E)-parinaric acid	C18 H28 O2	276.20801	13.988	Full match	Invalid mass	No results	1794800.35692	1847456.4432	1804347.25137	1827726.9151	1941660.16707	2009293.21236	53958.2910211	33118.9066225	44792.8233612	41914.69786	29293.4977568	29768.2477081	48.2089533905291	5.59122920426	1.06358920039481e-07	1	4.31023530637465
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	19371.3304314	15571.4801778	24108.0986469	18140.8591353	13068.7024632	13730.7748889	24174.2284718	20254.4142188	21337.8497925	21141.6181214	21560.9828748	21723.8076672	0.798747434212895	-0.324188703137	0.0470517743735938	0.861111111111111	0.271685167097959
Com_2778_neg	nitropyrrolin A	C19 H30 N2 O4	350.22154	12.43	Full match	No results	No results	19874.719544	18122.4897805	23592.8558758	18738.1753616	16032.6426752	15515.7620526	6067.18764742	5540.51116528	7986.40575445	10088.4648158	7905.62531932	3477.65630177	2.72432307024865	1.44589779887	0.000477234728763162	1	1.15617616221147
Com_2779_neg	4-Heptyloxyphenol	C13 H20 O2	208.14565	11.312	Full match	No results	No results	19558.0262564	18399.1552058	17645.9205553	23643.5870443	20525.0190399	19025.3687022	24293.5158018	14334.8714028	21599.4350971	18597.0389618	23650.9393362	25750.4356426	0.926464663436098	-0.110192143846	0.547085810102932	0.694444444444444	0.0689599834036037
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	14372.1503439	18708.3070496	18204.2181372	16521.9867825	10979.6360484	16725.3749905	23485.1788389	21670.8060354	22114.2233537	16491.5268151	15433.6372369	22643.9009308	0.783915324140605	-0.351230267128	0.0482036017469517	0.777777777777778	0.271962658060309
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	22024.4660199	13682.6169216	17691.1508532	16367.1568945	20595.3394963	22351.9699275	31260.835722	27376.2319253	16921.0484003	19530.4782617	25211.5430592	26637.6360108	0.767077773950252	-0.382555235016	0.0616440761310847	0.805555555555556	0.286162112584259
Com_2791_neg	Ajmalicine	C21 H24 N2 O3	352.17766	12.661	Full match	No results	No results	11842.8414072	17089.0633177	9925.62115123	5698.96958766	7601.63810631	11801.3998508	18900.1749081	23878.6623596	21311.2357447	22656.5855659	21271.4306909	26710.9654665	0.474727099855116	-1.07482968634	0.00285404931672774	1	0.883354192988702
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	17049.4471515	14235.9489118	18539.4606247	16861.8819113	11359.4296172	20762.5391599	23485.5422643	20984.6247115	23978.7306795	24387.2851959	24205.2039824	17147.1861187	0.736342187732509	-0.441551733742	0.0144423014992418	0.944444444444444	0.35016271370121
Com_2796_neg	3-Mercaptopropane-1,2-diol	C3 H8 O2 S	108.02412	0.539	Full match	No results	No results	16526.4041464	11060.5124653	10798.3202164	7891.97141391	11557.3475797	15132.3965509	13008.5230568	9363.43060946	9016.53971768	13039.0767144	15863.3211984	16304.3553399	0.952630294654677	-0.0700116662221	0.73913336807661	0.555555555555556	0.072837483014501
Com_279_neg	Eglumetad	C8 H11 N O4	185.0682	1.12	Full match	No results	No results	1421767.73875	236142.223782	1412523.18273	1474745.58925	1394197.50506	1290317.98771	319635.932151	2672123.77686	2472192.71168	2961551.10877	2872672.99162	3137800.1367	0.500810883715664	-0.997662179358	0.208272989889581	0.861111111111111	0.707275136811823
Com_27_neg	Threose, D-	C4 H8 O4	120.04196	1.016	Full match	Invalid mass	No results	40861118.6288	42839211.1368	17716300.9818	43516846.5117	38064252.8804	7586164.07373	95240144.7847	79898388.476	78402327.7863	75115998.6713	75415297.5025	88635566.8581	0.386809227660313	-1.37030588296	0.0119740383529517	1	1.22418841908296
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	22790.0185094	16619.9273168	14095.3536061	19014.203658	12646.5581429	18303.3201214	8898.35556664	16224.321457	13141.2952956	14283.1350622	11294.7883632	18691.4150784	1.25366812893825	0.32615548841	0.121315743960524	0.75	0.262661850719728
Com_2807_neg	tenacibactin A	C15 H28 N2 O5	316.2008	13.006	Full match	No results	No results	4369.84333822	4545.5546739	4399.2502891	4294.78539656	4523.41991743	4154.75941444	22229.7957532	22691.9290123	25411.2141326	23263.3774107	20753.9949167	26108.0850677	0.187155867668999	-2.41768781489	2.56696090601017e-09	1	1.84893595310067
Com_280_neg	gamma-Aminobutyric acid	C4 H9 N O2	103.06316	1.045	Full match	No results	No results	971815.968013	980355.110423	929199.714979	1092065.44115	954001.914033	987422.70507	3528106.15248	3197263.56912	2768856.4085	2991240.74641	619081.964725	2134840.59043	0.388129779095865	-1.36538896734	0.0273040733532552	0.833333333333333	0.907636292611751
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	6202.64613509	6229.77116642	5963.13252775	2852.49336075	6318.85498931	7365.81860473	8193.88733075	10853.8679108	22154.2285759	23978.8112595	25167.5994422	25545.8178388	0.301418993005078	-1.73015776803	0.00120306004766498	1	1.27337758172929
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	16155.8563995	14567.3298399	15171.4646451	15048.8047294	13407.2999007	19985.546998	19289.3165824	19791.4532892	12514.1976434	18477.4941659	18368.3177367	19158.5393783	0.876736986518865	-0.189783983295	0.18557665014119	0.694444444444445	0.142012593630852
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	7751.00401686	7235.52228886	6115.40358703	8892.76186918	6726.15287104	7557.80814222	23262.2666495	22421.2927903	21663.4393723	25698.8640161	26837.7965217	24281.9347227	0.307137448848522	-1.70304366602	2.7842337609901e-08	1	1.30891405390172
Com_2828_neg	4-(beta-D-glucosyloxy)benzoic acid	C13 H16 O8	300.0843	6.347	Full match	No results	No results	20987.3691894	18537.7550288	17431.1383109	21424.8522811	20438.1938256	19941.4944657	19740.3730166	14621.4203483	15529.7354326	17964.4436318	21483.5861404	19014.0548577	1.09604838588122	0.132311488563	0.189254610863029	0.694444444444444	0.108541368149891
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	14118.3720719	12690.7441136	17602.2759862	13348.9730048	20379.4691378	13308.4849211	16645.382953	17008.0153757	19215.3770333	21396.8425124	14842.954208	14262.2172801	0.884663063902024	-0.176800005335	0.227533872888205	0.75	0.142396850188656
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	14025.5314534	21328.3290314	19020.0944453	15944.879717	12431.0551319	15396.3661268	14489.9582184	21303.8893648	22165.5863258	17336.0871675	16235.2411313	16135.9651083	0.911574618755256	-0.133567339114	0.381654359688999	0.694444444444444	0.107215787549369
Com_2846_neg	isoxazolin-5-one	C3 H3 N O2	85.0162	7.279	Full match	No results	No results	17417.5183182	16606.05155	15609.1272387	16094.0053348	18748.4497088	19809.8447594	22241.6307807	24699.3822067	17975.6117181	15796.1222021	21855.6319177	19920.356288	0.851384389049639	-0.232117457724	0.0773274369582916	0.805555555555556	0.170168114126748
Com_2858_neg	Ethyl caprylate	C10 H20 O2	172.14584	14.56	Full match	No results	No results	20170.0305128	14894.6685088	16836.6437388	18723.9343997	14229.7421733	17153.1413127	22265.1290834	17014.109874	24465.8975772	17097.1087143	14823.2797588	15416.6041448	0.918312976392965	-0.122942162886	0.469946218835836	0.583333333333333	0.0835456965214286
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	12830.2316722	6401.61622696	14920.8672176	11877.1697951	11028.7336327	14157.384223	7963.52469784	16767.1267825	16269.5390597	12888.1937585	15784.4851327	17342.9271947	0.818426142481927	-0.289075865949	0.271580286085106	0.805555555555556	0.226384385460978
Com_2871_neg	4-Cyano-DL-Phenylalanine	C10 H10 N2 O2	190.07372	0.865	Full match	No results	No results	14028.1547266	13707.5991712	13912.4274474	19068.0546827	13167.0277676	15611.8734004	17401.3652222	11481.6506788	14512.6556373	15100.8594995	12781.3681796	16506.8871245	1.01948345408439	0.0278383610297	0.808299822151113	0.5	0.026334265551507
Com_2875_neg	Taprenepag isopropyl	C27 H28 N4 O5 S	520.17785	7.261	Full match	No results	No results	15462.2934049	15170.7938459	12937.4587716	17892.7850811	12542.5045512	16167.3985414	21114.019342	17194.5089403	19000.5688553	17793.0182747	18823.5960244	14996.7962999	0.827865939463677	-0.272530931184	0.0253310822845024	0.833333333333333	0.211182911285349
Com_2881_neg	Selodenoson	C17 H24 N6 O4	376.18531	7.071	Full match	No results	No results	15493.3589222	19232.7126274	17017.0790395	12894.3417054	14974.019008	19314.9000201	7068.62713613	6283.60867216	6079.50715007	6289.58278141	6619.91044787	5943.256043	2.58398128220248	1.3695956195	4.61628749261384e-06	1	1.03975333659817
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	4508.22684708	4359.13403562	4816.39829498	3979.9804273	4377.48826343	4870.64380545	6161.5430889	5405.27977149	6884.18071519	23603.9268619	6863.50457754	5614.40811152	0.493498415467037	-1.01888264243	0.062758988364568	1	0.600732802874415
Com_2899_neg	13S-hydroxyoctadecadienoic acid	C18 H32 O3	296.23421	0.533	Full match	No results	No results	13361.3443638	13526.6275469	15047.2691455	9611.79798595	12625.8860296	15016.73976	14992.676407	19778.929398	19963.2436464	15839.7833874	24058.6278982	15060.8973067	0.721913238079665	-0.470102635218	0.0115866350055742	0.944444444444444	0.355281890695379
Com_28_neg	D-(+)-Mannose	C6 H12 O6	180.06297	1.044	Not the top hit	Full match	No results	32071666.6002	35095031.7858	6110915.49768	32422782.9086	34042267.6188	26721316.1151	90882663.3619	72963680.7067	75766373.5369	66470670.2385	68471365.6423	72783647.6133	0.37212092705879	-1.42615656894	0.00963366076867221	1	1.23603750702071
Com_2911_neg	(−)-(alpha)-Kainic Acid	C10 H15 N O4	213.09935	1.219	Full match	No results	No results	12577.2261754	12000.9953857	17831.3035083	15541.6560684	12289.224841	12755.8603871	15683.079859	15432.1649636	15910.5118746	14473.7962359	12711.8211535	18403.8192031	0.896140939924273	-0.158202445931	0.193781896328508	0.75	0.127187030807474
Com_2920_neg	Perzinfotel	C9 H13 N2 O5 P	260.05514	12.498	Full match	No results	No results	16060.7735665	14595.1452105	18957.0506143	13081.1497914	16010.8316581	16037.9039242	14102.944001	13391.6937675	18562.3744304	16305.9761128	20534.4608709	13942.5430335	0.978344303803534	-0.0315858199198	0.863732216622255	0.472222222222222	0.0266603688715305
Com_2922_neg	Kynurenine	C10 H12 N2 O3	208.08476	6.503	Full match	Invalid mass	No results	13376.9214828	14564.8714965	18104.0575985	16991.3006911	13706.6090814	11007.1268048	19851.5668215	18287.364448	20533.024507	16910.1692899	20423.7456393	16715.8402413	0.778473697905092	-0.361279798734	0.0145178493291177	0.888888888888889	0.287581355043735
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	12359.4509966	12921.2148038	11922.3467768	15593.8983084	14782.3697691	13357.0162942	13381.7081756	12241.340524	11987.0514948	18197.4067979	14799.9694011	14976.5380079	0.945694093868897	-0.0805545081827	0.527509234281095	0.611111111111111	0.0554887022318133
Com_2936_neg	Osthenol-7-O-beta-D-gentiobioside	C26 H34 O13	554.1983	6.599	Full match	No results	No results	13797.6659103	10724.7137463	17329.7502885	13111.3739543	16290.6348388	13846.0811633	17601.4506559	15658.6687077	14839.8711474	18594.3999145	22425.1988726	17876.5731336	0.795357683560127	-0.330324288266	0.0295630602098411	0.888888888888889	0.256401230537224
Com_2943_neg	Indole	C8 H7 N	117.05767	7.061	Full match	No results	No results	10122.3997629	13296.9034098	12141.9557212	17370.1789431	12874.3640129	13788.2343958	16885.0173404	19454.1341775	13143.0919737	18182.1283492	16115.926307	15884.0753509	0.798620745323184	-0.32441754635	0.0304569313360416	0.833333333333333	0.255406268498001
Com_2951_neg	2-Oxotetrahydrofuran-3,4-diyl diacetate	C8 H10 O6	202.0472	0.527	Full match	No results	No results	3452.65384514	5875.70707339	4828.40179284	4991.04212873	4529.78344699	4922.07168251	8599.90197792	7284.58321425	5962.78521825	8151.18298813	11265.9328659	7223.16427495	0.589835115435672	-0.761616380055	0.00104757267295544	1	0.575282306188728
Com_2962_neg	2,5-Dihydropyridine	C5 H7 N	81.0577	0.604	Full match	Invalid mass	No results	17429.0284949	15223.8672595	12943.7280751	13284.2298781	13431.2028973	17081.1796361	13521.7210076	16040.3798311	16745.4714251	18477.3618313	19660.3252674	11794.1022213	0.928863562370592	-0.106461395316	0.506041152923313	0.638888888888889	0.0785565239211959
Com_2964_neg	2-Deoxyhexopyranose	C6 H12 O5	164.06785	14.149	Full match	No results	No results	15785.0253716	15639.8542031	15830.4574971	14258.1392854	14385.2093152	13435.3658374	20295.4716095	16481.5580811	19455.6035473	19470.5429912	16760.2474989	15611.3021706	0.826595217031749	-0.274747079087	0.0067992540132315	0.916666666666667	0.207145380710143
Com_2967_neg	Gallic acid	C7 H6 O5	170.0209	1.34	Full match	No results	No results	17477.9908655	9699.29383637	16213.7099053	12965.370349	13965.2182234	10938.9598991	20073.1120117	15725.5778233	18005.9843002	16133.0400422	16950.8507007	14358.2387953	0.802598601935116	-0.317249451831	0.0551877839385378	0.805555555555556	0.259849065066164
Com_297_neg	Glyoxylic acid	C2 H2 O3	74.0002	1.053	Full match	No results	No results	1431018.45968	1598826.21593	1306968.33267	1506483.50073	1245068.74576	1388855.90783	3365271.96238	2634793.13499	2464446.58374	2795095.29361	2633027.03908	2378297.49072	0.521004047017533	-0.940633515878	2.11623941383909e-06	1	0.717213266178448
Com_2986_neg	4-Nitrobenzamide	C7 H6 N2 O3	166.03744	13.386	Full match	Invalid mass	No results	9857.26805614	9519.09812049	7937.55750295	10001.5820771	9012.10148561	9335.28390677	23485.9940124	19486.0012805	14145.1042314	14832.6891876	16028.5831899	11933.3864963	0.557120523565108	-0.843938630984	0.00151731166352085	1	0.622572140910921
Com_2988_neg	L-3-hydroxykynurenine	C10 H12 N2 O4	224.07891	3.019	Full match	No results	No results	12699.144762	8140.12022464	11661.954799	11938.7923893	11056.8621225	7781.28939848	17483.5132771	13949.8915778	11384.6680978	12543.3487714	11484.1089613	14318.4489358	0.779633576264313	-0.359131870804	0.0415649209573154	0.805555555555556	0.282662631987526
Com_2998_neg	3,4-Dimethoxybenzonitrile	C9 H9 N O2	163.06304	1.935	Full match	No results	No results	12058.8438649	13393.2479589	8659.94571956	10940.9652316	11691.424393	10696.4624256	17077.9763744	17247.2687566	13965.9285765	16998.7024985	13431.8422457	13623.1586841	0.730315440177403	-0.453408362833	0.00250077152640587	1	0.350063725272004
Com_29_neg	4-Oxoproline	C5 H7 N O3	129.04237	1.049	Not the top hit	Full match	No results	34486925.5275	33609810.9231	32921617.8921	2702252.76118	31627278.4975	33570332.1138	75201373.8863	65488656.0296	65334766.8853	68381205.2499	70875924.8817	67708621.5846	0.409012308687406	-1.28978383506	0.0408705003621409	1	1.26686540857295
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	14578.6781565	9424.66525279	8445.10587637	9869.72249892	10986.1685545	11090.9396698	12626.8223489	14738.3984791	10129.4870335	17308.0898888	16611.1263524	18262.3576828	0.718085972419212	-0.477771514686	0.0213695505519515	0.888888888888889	0.362461201506047
Com_301_neg	DL-Histidine	C6 H9 N3 O2	155.06915	1.116	Full match	No results	No results	1737134.42569	1366155.75405	843643.053105	1557370.53918	1541380.6948	1725481.40512	3323551.73776	2829294.7849	2779924.43431	2648389.83863	1850199.06077	1394493.56869	0.591612881934957	-0.757274628486	0.0146052238372336	0.888888888888889	0.566190754251412
Com_3029_neg	Dihydroxyindole	C8 H7 N O2	149.0472	1.524	Full match	No results	No results	13887.9037264	13795.2100225	11801.4888003	9855.28369956	12976.7966853	12047.3633408	19177.5044551	15645.7912388	15661.5810072	16747.3733625	15368.4254954	15564.3186428	0.757541391200901	-0.40060337693	0.00166983649853621	1	0.310718756978469
Com_302_neg	Desaminotyrosine	C9 H10 O3	166.06258	4.443	Full match	No results	No results	1689320.3327	1686622.82595	2049634.86148	1573892.75288	1967040.06528	2012182.18502	167782.514753	119635.847912	98938.7961473	103732.273132	110153.923968	94824.6292296	15.7951355234246	3.98140841045	4.20547285880939e-09	1	3.06526283561313
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	8517.13099458	10284.5033339	6188.66034748	10861.1124101	10077.9476998	9417.12215928	19027.2505644	12686.6200491	15121.7656152	13748.2542223	10206.418633	9541.91329081	0.688969821934058	-0.537487303104	0.0230736469248809	0.861111111111111	0.401675496973796
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	11414.9322685	11331.1970473	13444.5501699	12808.6200202	10857.9180454	11567.1050679	18568.176399	16847.309125	13491.6508005	17109.9574118	15597.7467118	16030.8490615	0.731464163732265	-0.451140910048	0.00028550950380774	1	0.343519543828524
Com_304_neg	ochromycinone	C19 H14 O4	306.08838	11.631	Full match	Invalid mass	No results	1826570.93318	1969040.4391	2109386.36318	2071739.70672	2079927.99061	2028609.0106	2365702.83891	2068711.76552	1840825.86684	2067002.33127	2094109.62855	1938360.49711	0.976610488947148	-0.0341448220617	0.606597292121288	0.527777777777778	0.0265977142438969
Com_3052_neg	2-Carbethoxycyclopentanone	C8 H12 O3	156.07831	1.358	Full match	No results	No results	15609.6808041	10362.7520019	14659.8673929	11878.0004289	10294.1375008	11457.1070243	14626.877384	12232.7570947	9448.63739096	9506.3958948	10460.5081142	9897.70724484	1.12223529711262	0.166375195009	0.279410600186676	0.722222222222222	0.127353388280863
Com_3068_neg	Benzoxazolone	C7 H5 N O2	135.03162	0.882	Full match	No results	No results	11789.1724569	11186.2053336	9471.71915273	9766.767527	12936.1898576	10913.3500089	14924.8852754	16044.2273648	18056.9833569	16203.2256956	16641.2880582	16501.5609665	0.671565991224434	-0.574398922287	9.24660073879473e-05	1	0.444467850470051
Com_3078_neg	Diethyl tartrate	C8 H14 O6	206.07843	1.401	Full match	No results	No results	10606.3900047	7974.53378571	7315.99796501	8697.14818132	7513.3173596	10665.6834057	6291.82801616	7336.12255942	6422.36336072	6727.60474622	7841.15020285	8763.24265915	1.21646516340843	0.282695005605	0.0522921411508514	0.805555555555556	0.21287611176569
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	985543.724714	1642556.65705	1211676.01397	959007.63486	787623.613455	1113818.70514	1165972.12814	1170491.07007	1277823.16942	1299937.93732	1099241.88812	1328981.06523	0.912533126011218	-0.132051163553	0.31804373742554	0.722222222222222	0.128707937760145
Com_3088_neg	turnagainolide A	C30 H44 N4 O6	556.32709	15.012	Full match	No results	No results	8564.38000921	9522.46536447	10590.7725879	7328.8570209	8461.43925155	9094.76414496	14817.4086557	9037.4915162	14118.8712374	12884.9973555	10103.5182986	14158.9326799	0.713016622493902	-0.487992384403	0.00956227493300854	0.888888888888889	0.362460082121251
Com_309_neg	N-Acetylleucylleucine	C14 H26 N2 O4	286.18843	6.927	Full match	No results	No results	1749804.2271	1839299.08735	1948430.35166	1814020.65149	1727044.16083	2059277.78398	2060483.87558	2061356.769	427662.172508	2065337.27358	2155906.9997	2230933.14725	1.01237956583453	0.0177502930761	0.636519984404501	0.833333333333333	0.150173997021563
Com_30_neg	4-Oxobutanenitrile	C4 H5 N O	83.03685	1.045	Full match	No results	No results	34484900.413	33591392.4545	32863714.8803	2698508.53036	31617302.5407	33560955.9765	75162771.628	65448158.5163	65292684.9615	68469312.581	70931978.659	67673932.7766	0.408778268528489	-1.29060959313	0.0408326482921091	1	1.26763233267832
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	7777.46158588	8922.03587627	14827.9179877	8424.0296706	6496.37279438	10520.3993449	11428.1055426	8959.43843694	10125.6932728	11907.6446631	10328.4595829	9700.7740836	0.912219564829832	-0.132546982157	0.357389821397567	0.722222222222222	0.135794515303336
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	11080.0434898	10613.0533539	11085.6229906	11217.30456	9624.19788307	8889.99006558	12164.6267302	8412.36814135	7859.81358283	12303.9848571	9441.32873195	12307.8714594	1.00032355324407	0.000466713161475	0.883692738372344	0.472222222222222	0.0156753878722042
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	7973.06712821	8142.68227504	8725.98426501	11009.2734141	7475.53332485	10182.3815162	6864.42080169	8544.6400685	13601.9296899	12264.3683376	12622.6577994	10535.789541	0.83044794413803	-0.268038357871	0.212803258888206	0.722222222222222	0.18759945657188
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	10655.6433169	10539.4559941	9482.5717769	10443.0548041	6096.7332559	6964.57576504	16942.2902085	7339.29445531	10568.8726047	10786.0533939	13628.5435505	11902.9222822	0.76132605676463	-0.393413638882	0.112380066398257	0.861111111111111	0.291654097573199
Com_312_neg	.alpha.-Aminoadipic acid	C6 H11 N O4	161.06844	1.036	Full match	No results	No results	951663.294329	69497.2064998	988880.008323	807025.279597	864725.90145	803966.708117	2894600.40463	2529656.31175	2575337.9392	2651075.18109	2672228.40899	2450457.38126	0.284388338437007	-1.81406578754	0.0159525984871732	1	1.67529915402119
Com_3140_neg	Phosphoric acid	H3 O4 P	97.97676	0.528	Full match	No results	No results	7079.64183836	6893.97173929	7865.21165573	4422.39344621	9804.05316297	6030.18230752	8333.83984214	9660.58818163	10825.3154411	11459.199352	10400.9095973	10239.3264546	0.69100495002995	-0.533232049458	0.0134352940435892	0.944444444444444	0.434872740874683
Com_3149_neg	(Z)-2-Butene-1,2,3-tricarboxylic acid	C7 H8 O6	188.0314	7.38	Full match	No results	No results	8105.93632256	11958.7049953	10795.874144	9334.58005031	10562.3744332	10633.6269043	14577.3677606	15959.5236224	11396.1417441	16516.5161261	10930.6171072	11598.2055194	0.75811720369972	-0.399507190917	0.0174159545238593	0.916666666666667	0.29922306984507
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	12098.1234008	9818.53135122	10315.5446285	12032.3939411	7498.38546391	9305.90457136	9295.60324074	10946.145772	10995.3757445	12211.3657833	13873.461815	12718.394302	0.871910067142933	-0.197748758484	0.158746953196739	0.75	0.160214873023964
Com_3159_neg	3-(Benzyloxy)aspartic acid	C11 H13 N O5	239.07855	0.597	Full match	No results	No results	11346.0328676	10536.42374	12002.0324444	9858.49835215	9541.66422549	9496.59939506	8735.97685292	12318.1068857	11158.4295114	10730.7658417	11848.6122343	11455.8063775	0.947674458147459	-0.0775365402729	0.433987218945922	0.666666666666667	0.0602896731814379
Com_3165_neg	Cypionic acid	C8 H14 O2	142.09886	3.473	Full match	No results	No results	13290.8288054	9976.88038712	8752.00889782	12458.7382513	7719.69371778	8626.77372065	14570.9182716	8629.78320903	12333.7678015	9451.80113526	11909.4783852	11755.6208104	0.885997236806196	-0.174625895489	0.31013450360549	0.638888888888889	0.139414222679558
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	7866.63098022	6382.94007737	9274.45768884	5955.58008423	5724.34524768	6720.11711914	15745.6887725	14970.8441372	13434.7865402	15987.1035254	11208.4853853	10423.4359181	0.512705083576377	-0.963798892463	8.26809046179163e-05	1	0.73950621702176
Com_317_neg	DL-Tryptophan	C11 H12 N2 O2	204.08944	5.872	Partial match	Full match	Full match	1619441.82655	1858244.40721	1739311.33764	1948738.70881	1577901.61207	1759527.62439	1654282.43956	1541743.74842	1643921.52149	2138854.83141	1594376.29289	1778658.76502	1.0146184594219	0.0209373134372	0.765469822013067	0.583333333333333	0.0200710189732387
Com_319_neg	L-Gulonic g-lactone	C6 H10 O6	178.04727	1.151	Full match	No results	No results	1247673.18332	1047905.66788	1048921.24964	1460299.24209	1200992.7644	1112692.93583	2019763.8764	1811687.11057	1768972.61599	2592810.61851	777038.081871	972780.148446	0.715925524649188	-0.482118578358	0.23540833667656	0.666666666666667	0.289788547786788
Com_31_neg	Setipiprant	C24 H19 F N2 O3	402.13637	1.102	Full match	No results	No results	39441587.7733	41020136.7968	40044909.7222	42142291.1629	37994110.045	8449894.60829	61436747.9551	54470442.9219	57909077.4696	57359091.4313	62004462.8647	57304364.6995	0.596583063259282	-0.745205074135	0.058488824750818	1	0.701536041531403
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	9283.5552522	6591.15372226	10028.9490909	8072.22700643	12374.4306898	7968.38429213	13541.8595825	10955.9190282	8403.21105374	8429.11913505	12342.4488814	11164.0030252	0.837778862144641	-0.255358610616	0.16151538585161	0.75	0.200798647932729
Com_3208_neg	alloxan	C4 H2 N2 O4	142.00093	0.523	Full match	No results	No results	8567.1139278	7985.29614933	4241.82571151	2711.47132235	9112.4569057	6433.48088334	9790.23286868	10524.0696956	9938.71733991	7969.38924323	11947.060297	7235.28747828	0.680285868166224	-0.555786975112	0.0692689481472355	0.833333333333333	0.502643688853591
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	6032.26793687	5405.07338696	8304.35608358	9899.43311313	6021.45804651	9522.46088267	7404.60439364	10787.6747105	8985.27943926	14401.0314535	8540.00421405	11946.8237123	0.728022962893697	-0.457944139064	0.0528476276434815	0.805555555555556	0.354803076777769
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	9681.20214814	6437.69420067	7170.16937389	10253.0238281	6344.46977755	9374.62146539	10686.1141099	9020.45367139	12474.4509768	15023.720741	11781.0785429	7746.26673658	0.738193343684648	-0.437929366077	0.045358733852065	0.833333333333333	0.33198451458775
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	1534.37577536	1375.36678242	3011.29693198	1032.42194265	3183.80655773	1516.32949429	10842.6141912	2309.43944081	2057.88411191	1768.04627832	3480.88680395	4720.41659915	0.462824753042932	-1.11146206938	0.0859135812705466	0.833333333333333	0.713098359383885
Com_3269_neg	cobiprostone	C21 H34 F2 O5	404.2388	14.758	Full match	No results	No results	6649.16308601	7769.56761117	6973.70804505	6194.33849738	9624.01943001	7918.56755681	11097.7740111	9370.81092838	7117.36170594	9625.65440946	11455.1793628	7790.14735284	0.7993591930802	-0.323084169169	0.0539482904759347	0.833333333333333	0.24297819992307
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	6900.23045107	11431.9978494	9651.45327986	7197.92373824	4644.0020454	5926.46256577	6229.5324818	6784.07918031	5948.36102947	4032.97036234	6384.0514719	5216.29303539	1.32249428043603	0.403261482941	0.143556408238106	0.75	0.275666715263754
Com_3295_neg	Ethyl acetate	C4 H8 O2	88.05222	15.319	Full match	No results	No results	11605.933775	8244.86661983	7857.71801256	6316.53289983	8195.56681193	9469.12988245	9956.74351101	9561.23811523	11608.6666163	10127.2939033	10109.0750772	12250.2619426	0.812562230395437	-0.299449788265	0.0462028402547863	0.888888888888889	0.245139809688306
Com_32_neg	Glutaric acid	C5 H8 O4	132.04205	1.054	Full match	No results	No results	26870981.08	27656208.2782	26286207.3274	24016979.682	23622128.3979	24721523.7693	72445614.0939	55005673.6428	55092213.3312	61108802.5383	51499145.6716	55567051.9432	0.436743507974447	-1.1951418367	7.4397991667558e-07	1	0.910339054876839
Com_330_neg	D-ribitol 5-phosphate	C5 H13 O8 P	232.03384	1.007	Full match	No results	No results	559207.52788	576381.568905	46647.7189901	578444.642452	79092.0762849	574556.237975	2710879.72396	2397691.40581	2440151.28447	2358079.33239	2461503.44601	2382069.07799	0.16367922116351	-2.61105690947	0.00573266677007485	1	2.43640328236991
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	7129.26501344	9223.26101899	11532.7448582	9450.30206665	6334.01187372	11112.0312571	9412.98311851	6760.1515289	5282.61234762	10367.2415021	4742.96108525	10190.957943	1.1716261615113	0.228512312961	0.313818058334497	0.666666666666667	0.202243151712703
Com_3331_neg	4-HYDROXYAMINOQUINOLINE 1-OXIDE	C9 H8 N2 O2	176.05785	0.593	Full match	No results	No results	9469.85209989	8841.13879621	10107.404947	8564.10722944	6843.58747234	9469.44856945	10549.1615408	8070.92739731	7739.33793348	8384.77265493	8974.15409706	11725.6486529	0.961249854376739	-0.057016620372	0.691767164370807	0.5	0.0405558602702897
Com_3340_neg	filicin	C36 H44 O12	668.28487	15.104	Full match	No results	No results	7922.5006358	8503.74016365	11436.7196043	6598.03068808	7036.07088081	7216.42922471	8209.38570401	6532.01241255	6013.05305752	9092.85201142	10059.3156342	6512.6397149	1.0494241557314	0.0695979035485	0.683889985929893	0.611111111111111	0.0587965092844525
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	6930.2773949	6317.3329949	8045.73319781	7657.87966221	9483.02107247	6984.28745773	8047.32253952	7564.77248395	5376.2434032	9583.37135986	5629.25957875	8960.79193581	1.00568557273969	0.00817931751495	0.863124768647212	0.527777777777778	0.0279551981060173
Com_3381_neg	Abexinostat	C21 H23 N3 O5	397.16545	5.831	Full match	No results	No results	8218.70676298	10398.996455	8195.76688393	7241.12229699	5156.43002811	10460.0054853	7246.38640075	10389.7112489	8363.24193635	11483.8984583	7295.45399707	9176.89373406	0.920591023124967	-0.119367720277	0.48820531339497	0.611111111111111	0.108401314139519
Com_3386_neg	microsporin A	C28 H40 N4 O5	512.30044	14.038	Full match	No results	No results	9418.50286088	8120.42901731	7915.85392902	8759.5842589	6433.43048111	8599.27023823	9880.28374454	9839.49075594	12593.2532691	8900.42873025	9960.47931721	11901.1750733	0.780768675477544	-0.357032921904	0.00858434024548042	0.972222222222222	0.273147797487051
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	761575.436536	830903.894902	885000.742772	940335.805451	797703.542628	769923.817911	817237.257895	696994.40335	520219.385708	518243.971131	339348.834565	544872.110507	1.45055721281647	0.536607199375	0.0201496273231678	0.916666666666667	0.450407302392335
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	7184.67930664	8870.93027207	5946.43719138	7967.66102438	6275.1859758	6486.42360975	10066.9268551	12639.575046	7594.02491852	8250.13500713	8923.64087995	7367.7214732	0.77917104663838	-0.359988025844	0.0435838605262641	0.861111111111111	0.267379538843338
Com_3399_neg	Micronomicin	C20 H41 N5 O7	463.30247	14.874	Full match	No results	No results	6276.23564359	8001.21746471	6483.17198011	6007.47765409	4523.72913356	5850.95241717	3474.21958414	7018.99816985	7800.28283131	5419.23004955	9060.65668193	4438.10159607	0.998153671846324	-0.00266615052364	0.829823865728007	0.472222222222222	0.0593637313757754
Com_339_neg	4-ACETAMIDOBUTYRIC ACID	C6 H11 N O3	145.07346	1.048	Full match	Invalid mass	No results	1139610.46777	974904.438001	1001584.84629	902426.348345	982298.231998	1200964.37172	2686598.44411	2337114.57992	2264038.21524	2203869.67471	2411594.0319	2066948.21766	0.44393101437138	-1.17159259164	7.85726187888244e-08	1	0.899036322989574
Com_33_neg	α-Eleostearic acid	C18 H30 O2	278.22375	14.083	Not the top hit	Full match	No results	39255352.5362	38867873.678	40300716.6895	37249728.8332	33181051.2638	37447374.3201	54354371.8668	53340646.5192	58258580.5003	60801482.7317	57388441.2961	61003937.6654	0.655667861327563	-0.608962914437	5.29574085592923e-07	1	0.467229702520048
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	5928.31713031	8735.02137159	7468.38509035	6253.94952749	6062.68114182	2912.96331438	11618.1730868	12449.2288592	8419.08055608	7104.52827531	10315.4699734	11408.5668092	0.609333582256233	-0.71469584096	0.0177939582853397	0.916666666666667	0.584452217705054
Com_3416_neg	Suberic acid	C8 H14 O4	174.08868	14.305	Full match	No results	No results	7748.52700616	10192.236656	9175.14604292	6936.99462507	8348.23679917	6782.6778723	10509.3340501	8602.28180052	7726.91067995	11686.1727502	10076.1532342	7417.76525187	0.877990585314552	-0.18772262505	0.22660105109743	0.694444444444444	0.140447625510085
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	4748.23309187	4508.42597552	3581.68076768	6254.19589772	3184.39429921	7079.78695613	13830.600659	10453.1034353	4302.06570761	4153.18475048	7600.95907458	5445.40672311	0.641181862738211	-0.641194478671	0.143204805291434	0.722222222222222	0.423366962076484
Com_3443_neg	Cytosine	C4 H5 N3 O	111.04303	0.528	Full match	No results	No results	3530.23745999	8032.07707151	3718.01226586	3443.19714931	3921.81623251	3397.03259144	4706.21470586	3567.83727947	5608.31970115	3877.11837806	7797.95722195	6613.37875597	0.809502769255863	-0.304892078986	0.246949301947476	0.75	0.251051814693678
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	5928.33516354	5394.24951411	5699.95463014	5902.73021212	5489.16763424	9596.39862642	7447.92262194	5309.4081513	4953.46276982	4403.52103157	7874.14077826	6210.98576001	1.05003929928146	0.070443323908	0.71213431017211	0.583333333333333	0.0546898555577656
Com_3463_neg	dihydroxyphenylalanine	C9 H11 N O4	197.06824	14.382	Full match	No results	No results	4768.79857644	9583.19295601	5172.78740081	6496.51447291	4819.55357613	4331.99485292	7410.78160195	5713.75923683	7166.28287834	5739.91747386	5380.92319351	8936.5612926	0.871732058720772	-0.198043327954	0.297124091685688	0.75	0.17792949285474
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	3746.6719907	6311.50543708	5845.33797883	3257.87453384	3628.52810976	6086.26126743	13424.4467185	5594.79757524	6721.22690848	8897.86408344	6664.33511331	3810.48302	0.640083371017412	-0.64366826615	0.088335069481265	0.833333333333333	0.449797673587833
Com_3467_neg	Hydroxy(oxo)phosphoniumolate	H2 O3 P	79.96624	0.522	Full match	No results	No results	4010.15072232	3733.01878916	5704.95962782	3171.10343457	4957.98441746	3399.91661205	4372.44985042	6228.12767205	5005.41353196	5718.17856461	6026.11505409	5395.15761451	0.762766719837765	-0.390686195878	0.027920488042592	0.888888888888889	0.315809964173902
Com_3475_neg	(.+/-.)-Phenylephrine	C9 H13 N O2	167.09418	0.578	Full match	No results	No results	8221.68606079	4819.71006094	6543.90621381	6900.44439581	5940.16981427	6354.51786166	9222.96197514	7601.13725231	6838.63384863	5350.75913765	6689.5564057	7221.56448908	0.903454489135316	-0.146476166683	0.345404607622441	0.694444444444445	0.112217015096188
Com_3488_neg	1,3,5-Trimethoxybenzene	C9 H12 O3	168.07837	4.662	Full match	No results	No results	5227.65364104	6150.86960315	4435.14856582	4631.13335881	4920.21461574	6056.96566318	12327.9960403	9233.29374282	8172.34030264	8067.54890917	7182.39053267	8636.65567485	0.586009949214168	-0.77100293611	0.000298950498892022	1	0.582983202287955
Com_3494_neg	p-hydroxyphenylpyruvate	C9 H7 O4	179.0342	7.055	Full match	No results	No results	6142.08066001	7782.67049575	7353.96200897	8998.15756874	7290.81552056	8307.82054668	8923.68700694	8673.42693725	8488.34131503	9598.08588243	10191.6200838	7783.15041649	0.854956210825932	-0.226077564997	0.0377247188895228	0.861111111111111	0.176822397321088
Com_3504_neg	phthalazinol	C8 H6 N2 O	146.04754	5.251	Full match	No results	No results	5592.62850124	4329.11165897	5932.60927521	7598.28211381	3758.74799526	4515.7560284	8608.03414507	5814.33790433	5483.78128407	6548.93323291	6226.10871683	5455.30805434	0.831936145064742	-0.265455295768	0.147803612053676	0.722222222222222	0.219895531624718
Com_3512_neg	10-Bromo-1-decanol	C10 H21 Br O	236.07857	8.605	Full match	No results	No results	6712.10681655	4804.20706865	6191.77059796	5905.93695382	7201.62209363	6843.88017762	5743.49379571	7144.64626789	9004.79204117	5689.40763099	5953.35939796	6202.29611957	0.947695611421466	-0.0775043378825	0.618595052069402	0.5	0.0535915992542316
Com_3513_neg	Ethyl 1H-imidazol-2-ylacetate	C7 H10 N2 O2	154.07376	13.802	Full match	No results	No results	5780.92439058	6424.57374076	5523.86784276	5818.39851164	5923.28840852	5944.27377016	5374.13393165	7790.85758965	7003.30388227	10669.8218184	5563.8559272	8269.1434006	0.792801465460624	-0.334968465599	0.109919795511842	0.694444444444444	0.226977047391308
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	6755.75458748	6480.40979471	5784.51688431	6427.0964856	5347.8313219	6520.0769404	5326.22378706	7659.58884011	8002.68910229	6260.76499998	8769.65865839	7801.65710409	0.851556138517341	-0.231826452722	0.11462257891938	0.722222222222222	0.168031134773208
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	6235.08249617	5820.0248536	6500.60410598	7213.48988335	5446.88342363	5890.36004452	9940.00940538	5589.78506988	7599.16729822	6308.0756357	10941.5528526	5884.82644009	0.802068836514406	-0.318202035469	0.166898838503913	0.694444444444444	0.210803386525061
Com_3566_neg	thioproperazine	C22 H30 N4 O2 S2	446.18049	8.189	Full match	No results	No results	7284.77083307	6499.64402576	6089.19753619	5589.51472641	6615.84171736	4747.66747501	8567.26401668	8517.29256689	6442.78774963	9903.17750097	5756.849504	8269.08615207	0.776008961928392	-0.365854781064	0.039982910405494	0.805555555555556	0.27203011290185
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	8859.73926723	2365.32289851	1681.44905037	2707.47057353	1577.85425635	3239.64133921	2248.6863557	4203.7964702	2374.49416547	3021.35211786	3574.13494055	2796.07447143	1.12146632186845	0.165386296302	0.847537547327702	0.638888888888889	0.106430593190444
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	7487.76660156	6006.99443249	5496.11325139	4850.70847571	6830.62020099	6602.07799298	7190.62677942	8679.92844398	6698.9880079	10367.769267	7716.85702172	8332.5065253	0.760906515082504	-0.394208879676	0.0125880620806051	0.916666666666667	0.302689493249453
Com_3596_neg	Gusperimus	C17 H37 N7 O3	387.29738	13.987	Full match	No results	No results	1638.95236158	662.249388892	783.387690361	781.361413081	1402.94916811	1171.64985959	1777.65108796	2636.39961478	1971.04449744	10087.2363431	1453.60008654	1440.14874185	0.332568581664861	-1.58827621375	0.0354064709661897	0.944444444444444	0.954599726554955
Com_35_neg	Glutaric anhydride	C5 H6 O3	114.0315	1.055	Full match	Invalid mass	No results	24736891.8755	25958850.1293	23656072.4183	23827772.2505	21930478.9449	22674280.6227	68157915.9309	52607559.3416	53349879.5089	58808925.7417	49646747.5951	54641152.3231	0.423425826594823	-1.23981882657	2.82152734891543e-07	1	0.945459741770128
Com_3603_neg	Hippuric acid	C9 H9 N O3	179.05785	0.529	Full match	No results	No results	4402.60932205	6280.32066973	3895.93227055	3060.22828459	4504.65538737	4439.6792233	9489.05718788	5012.57671917	6709.64825816	5142.18054858	6237.15636406	4024.28313226	0.726027479331895	-0.461903941232	0.0767074596014359	0.805555555555556	0.337935319616275
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	6802.8509761	4775.73414783	6118.96343474	4015.10027554	6093.84104192	4657.1721584	6810.4511933	7569.95005532	6501.50985416	9928.0815561	5659.75883974	7146.09974265	0.744308803121842	-0.426026795729	0.0255032984628704	0.888888888888889	0.328344521736078
Com_3617_neg	3-Hydroxyvalproic acid	C8 H16 O3	160.10971	3.959	Full match	No results	No results	8446.21100237	4068.98223701	5248.09351221	3459.49195903	4016.96182283	4069.99031117	5849.93925472	6203.56201256	4617.78164257	3517.61981735	7000.77311094	4773.17778994	0.916993557135675	-0.125016497513	0.523767185961852	0.666666666666667	0.12543670750677
Com_3619_neg	4-Methoxyaniline	C7 H9 N O	123.06806	1.671	Full match	No results	No results	4835.1344214	6918.09715942	6653.35354141	5372.31987618	5861.242133	5588.96465598	6888.55970101	9992.7954209	5903.51411742	8876.13785177	5383.25349593	7159.35888555	0.796973465244017	-0.327396403543	0.0931190339587245	0.805555555555556	0.233764312441246
Com_361_neg	Pentadecanoic acid	C15 H30 O2	242.22385	14.347	Full match	Full match	No results	1328445.55412	1274312.68519	1362143.93826	1311329.21276	1042513.71631	1330462.39894	1814421.44182	1770631.51533	1727111.91075	1852157.24541	1496285.43303	1914192.573	0.723342987031078	-0.46724820379	0.000133156283746459	1	0.35886534028923
Com_3620_neg	N-Methylanthranilamide	C8 H10 N2 O	150.07872	0.589	Full match	No results	No results	6634.73846332	4168.09612906	6083.8526647	4574.58807354	4713.26127577	4320.66403559	3833.16241243	4786.77651925	4983.1917815	6727.74275064	6656.43906778	5675.75826338	0.933629322037499	-0.0990782231161	0.589867674568323	0.666666666666667	0.0861372919028921
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	4595.10143455	4979.69245774	3024.50997637	2179.10561585	4603.34996478	6160.64354425	3917.6400981	3466.16524416	9726.07676715	4223.54492751	3114.8146338	4989.27724743	0.867681921990768	-0.204761823723	0.615911101538987	0.472222222222222	0.130304035081426
Com_3638_neg	(-)-Shikimic acid	C7 H10 O5	174.05241	15.563	Full match	No results	No results	6092.0713153	5361.37563689	5933.00631202	5708.82278216	4988.60407919	5784.7259662	10331.7897729	8293.51730712	6355.69533661	8616.04564867	8143.45430376	6860.26468201	0.696873900285785	-0.521030471636	0.00279067560174851	1	0.387778165390514
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	7461.55557321	2632.59051988	4178.15456872	2385.51375849	2753.27003014	5915.20284818	3985.62652774	9679.53411012	2368.90119666	4727.8453692	6536.9551954	5422.05534544	0.774009075672415	-0.369577612044	0.36129349956655	0.611111111111111	0.29820132495576
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	1133269.64126	1247111.44759	1330718.49125	1137024.94337	1158218.86224	1176368.8315	2276850.03352	1710007.3913	1497520.69003	1722629.44355	1238038.11293	1945574.31255	0.691268877925788	-0.53268112031	0.00788222134122122	0.944444444444444	0.390593774236903
Com_3660_neg	frajunolide E	C28 H38 O11	550.24033	14.554	Full match	No results	No results	5508.12700355	4931.25379337	4781.43134241	6177.82025161	5515.3776621	3847.95523652	6497.91686535	5918.76244842	6700.48722146	6025.11175256	9240.8769955	5711.17739929	0.767239737673083	-0.382250651044	0.0235136005610922	0.916666666666667	0.289382038101152
Com_3663_neg	2-Benzimidazolinone	C7 H6 N2 O	134.04774	2.768	Full match	No results	No results	5294.62977469	5571.1049106	7611.33949624	7935.14124025	5081.76620427	4177.7216468	6904.06022916	6201.33795377	6673.60779444	6481.86421229	5891.57388196	8942.52574963	0.868030891080113	-0.204181709343	0.215209291211677	0.722222222222222	0.175061796656707
Com_3689_neg	3-Indolecarboxylic acid	C9 H7 N O2	161.04734	9.492	Full match	No results	No results	4222.52168544	4064.79502889	2356.40056378	2701.65030751	3145.38678228	1860.57132443	3724.2568385	5495.18205187	3055.14076395	3892.04162268	3280.55164796	4210.31829835	0.775708866130667	-0.366412803556	0.10959964930123	0.722222222222222	0.305585506669195
Com_368_neg	(+)-Lacosamide	C13 H18 N2 O3	250.13093	5.991	Full match	No results	No results	1171436.72966	1182422.6299	1251606.1887	1228075.10084	1271773.41156	1216591.00001	1326511.8628	1511483.91271	993867.134586	1214158.99766	1425183.62229	1275693.39433	0.945140130540656	-0.0813998495236	0.463618527670806	0.722222222222222	0.0532915339808451
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	6461.67900782	3362.62779374	3589.23171035	3622.35955963	3581.08917879	4160.66463558	3987.14516473	5294.21851864	4142.58555242	5565.96267828	4298.52286441	5587.80713308	0.858063592963279	-0.220843521926	0.184835449229771	0.777777777777778	0.19141789649243
Com_371_neg	2-Pyrrolidone	C4 H7 N O	85.05244	1.039	Full match	No results	No results	916186.566418	778407.903566	773611.440208	761729.619509	821879.187334	947841.819615	1962084.64541	1783518.43281	1736007.09123	1654303.35571	1760079.89007	1524591.88022	0.479786537406208	-1.05953541806	6.2212708521852e-08	1	0.812443155662457
Com_3721_neg	3-Phenylpropanoic acid	C9 H10 O2	150.06763	1.709	Full match	No results	No results	7660.41624602	4695.34276177	5442.87509047	6772.07965744	3841.005839	5108.56306651	5827.23619435	6948.49358713	7758.25378733	5686.97968121	6977.63442584	5257.6392208	0.871647497681223	-0.198183281176	0.230613282290145	0.75	0.171296195777131
Com_3726_neg	4-Nitrophenylalanine	C9 H10 N2 O4	210.06396	2.626	Full match	No results	No results	5173.3074494	3658.21440359	6993.50245812	4977.23644166	4961.45403269	6242.9259107	3485.40815078	4006.42435671	3306.542085	4353.20349008	5375.59399834	5958.88350526	1.20843364509409	0.273138257115	0.176289700023198	0.722222222222222	0.214641220950425
Com_3736_neg	(+)-a(S)-butyr-amido-r-butyrolactone	C8 H13 N O3	171.08902	7.876	Full match	No results	No results	5826.40999507	6488.19133653	5740.44541023	7602.82871067	6154.21903567	5829.43050145	8960.73224657	6634.73679555	7690.05230715	6635.4132955	8394.92938033	7210.97079041	0.826798637378506	-0.274392083784	0.018217438812453	0.916666666666667	0.20899713512133
Com_3743_neg	4-O-beta-D-Xylopyranosyl-D-xylopyranose	C10 H18 O9	282.09401	3.456	Full match	No results	No results	4872.04222283	4289.63165715	4941.00489156	4879.28698783	6344.18224011	5106.90137791	10254.571788	5720.55334515	8492.95473937	4348.54109416	7716.57027005	7891.7124921	0.68504480196859	-0.545729751392	0.0389077290742271	0.833333333333333	0.386101728842458
Com_3753_neg	stylissatin A	C49 H63 N7 O8	877.47395	8.815	Full match	No results	No results	2954.10209541	2965.11902986	3045.36066303	2813.87335732	4479.97181386	2467.33444979	4417.97361566	4434.37618263	3641.49315166	2290.68273612	4740.5649436	3334.14178001	0.81917717417932	-0.287752578716	0.201318799527276	0.722222222222222	0.210817230714767
Com_3756_neg	5-hydroxymethyluracil	C5 H6 N2 O3	142.0375	16.008	Full match	No results	No results	4981.37423468	4807.46816088	4366.86838478	6136.42992805	5559.1725574	5311.94128005	4106.42223825	3800.13129513	3939.49057986	6416.40768879	5660.12839232	3792.99472453	1.12439502471267	0.169148975126	0.240490675864954	0.694444444444444	0.149047348841476
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	21293.5404205	21026.2287873	21475.992782	21599.0828928	20171.003582	21811.3742523	1405831.54706	1187881.72739	1237638.85558	1908196.58063	1740703.75861	1882148.65103	0.0136051875026712	-6.19969935025	4.20031000288341e-08	1	4.72864609566986
Com_376_neg	Dithizone	C13 H12 N4 S	256.07857	1.059	Full match	No results	No results	841120.221222	785612.533957	166231.105747	694858.27919	783395.228452	780358.294491	2048023.53106	1471089.07726	1379698.05607	1259995.64477	1429354.66654	1119965.53	0.465263757985945	-1.10387928306	0.0186592580071126	1	0.95633264492382
Com_3786_neg	Methylphosphonic acid	C H5 O3 P	95.99743	8.44	Full match	No results	No results	5393.83886415	6086.5944707	5139.89076807	6305.72329934	4722.8468895	3777.91051569	7135.45922058	4539.52867447	6665.09967837	6403.81933844	8735.37662218	5856.18639553	0.79894316411421	-0.323835219728	0.0910932560957473	0.805555555555556	0.242299850784853
Com_3797_neg	acetol	C3 H6 O2	74.03646	1.858	Full match	No results	No results	4665.57255645	4593.41959179	4101.12471292	5716.68536363	5319.8345367	3747.41356935	3934.89255242	3069.37500168	2307.83456932	3484.1950033	2450.70788309	4315.45046705	1.43867677368677	0.52474249939	0.0133234170150446	0.916666666666667	0.419932233955923
Com_3806_neg	Cipemastat	C22 H36 N4 O5	436.26663	14.246	Full match	No results	No results	4497.21466416	3636.74975094	2998.41284582	5060.64189195	4122.28411142	3766.74820933	6389.9622752	5582.46010322	6076.23902897	3716.47640229	5286.99075759	4764.15622142	0.756909602537272	-0.401807084978	0.0296731247718831	0.861111111111111	0.306783334649536
Com_3808_neg	Tentoxin	C22 H30 N4 O4	414.22573	11.437	Full match	No results	No results	4362.01168561	6823.72512727	6370.22163406	6165.84929036	4964.08549117	6258.26210167	4139.83332391	3679.5698008	4437.97668052	3967.52042605	5140.41294991	7268.28455468	1.22038996470096	0.287342221758	0.115529462395722	0.75	0.237270625457121
Com_382_neg	2-[p-Chlorophenyl]pyrolidine	C10 H12 Cl N	181.06634	1.132	Full match	No results	No results	1104091.03067	1122853.12005	1322355.75806	1236764.25432	1232904.4058	1203935.10422	1996958.52361	1788477.57619	1861274.34434	1868251.40306	1802683.67182	1703892.94246	0.655344414789629	-0.609674783783	4.24684532820804e-07	1	0.467885098230817
Com_383_neg	Hendecanoic Acid	C17 H32 O2	268.23926	14.516	Full match	Invalid mass	No results	833050.129521	854194.778896	1298597.85981	805462.495929	973328.422896	1143389.42025	1392398.98471	1492328.49371	1742865.40838	1712204.0846	1597224.07923	1821551.832	0.605418761366032	-0.723994711248	0.000511686418785385	1	0.567476518562865
Com_3862_neg	Mimosine	C8 H10 N2 O4	198.06361	1.79	Full match	No results	No results	4876.41654985	6285.63698593	3398.88657545	5664.12452912	4671.9994244	4028.53170376	5056.31793188	4816.35819743	6149.89577394	4376.20729874	4253.83353546	4237.6980821	1.00122134196411	0.00176094885325	0.926384793051071	0.5	0.0207123716631824
Com_3865_neg	2-(alpha-D-mannosyl)-D-glyceric acid	C9 H16 O9	268.07856	5.771	Full match	No results	No results	5076.7793962	4579.36589031	5594.66378389	5031.93398524	4022.00374673	5661.55739066	7783.68794152	7158.5528779	5155.73991623	7301.73963394	7813.16932302	7137.01140094	0.707588528408487	-0.49901743598	0.00202679679484856	0.944444444444444	0.379594613422059
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	3129.82560777	2376.67725505	2962.34177017	1721.42258655	3862.87570238	1980.11743411	4462.37598239	3890.32271804	1902.6933377	3176.39307112	1469.24799323	1734.31974695	0.963806448901345	-0.0531846405963	0.953344324648465	0.472222222222222	0.0500669789797008
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	4725.12538992	3511.356458	6008.62188941	4538.0628636	3924.30812793	2860.1617846	5481.86583043	7051.34373549	6117.11338372	3730.30762265	5890.6737696	5377.67439816	0.759833952494631	-0.396243915918	0.0651832049635325	0.805555555555556	0.31415325793394
Com_38_neg	(15Z)-9,12,13-Trihydroxy-15-octadecenoic acid	C18 H34 O5	330.23981	10.825	Partial match	Full match	No results	41057616.5722	41112429.2857	41058689.4719	41032977.211	40913962.0961	41293662.5673	46974294.7009	47079566.5125	45310120.1672	42060690.9265	41304439.5534	45487962.0291	0.918917403840027	-0.121992903042	0.0146118687205822	1	0.0923244527040852
Com_3901_neg	dimethyl itaconate	C7 H10 O4	158.05751	15.802	Full match	No results	No results	4503.96188559	3972.19321496	3514.57384406	4023.27069142	5704.13884038	5227.3451693	6147.25050109	5583.16980972	5175.67956858	5129.63101808	4787.85935694	4345.38184816	0.864497024702596	-0.210067096265	0.120326235839315	0.722222222222222	0.170769644016208
Com_3918_neg	Paraldehyde	C6 H12 O3	132.07837	14.538	Full match	No results	No results	4249.90977438	4026.62824561	3675.12387352	3772.19320718	3625.39906168	4368.9838773	3956.70941568	4693.97772626	4579.80598571	3322.6292136	5872.90244856	4092.15875963	0.894414128910834	-0.160985116513	0.283510589541336	0.694444444444444	0.11020105486876
Com_3919_neg	IN00107	C21 H26 O12	470.1417	5.946	Full match	No results	No results	4320.49006749	3528.31346868	5794.01104177	6042.59640211	4666.15404698	5470.19609622	6774.38725075	5247.31387166	4667.06928995	5549.94820424	5009.41731645	3729.91532706	0.962673890389324	-0.0548809327449	0.74462976690392	0.555555555555556	0.0489528841927655
Com_3929_neg	Undecylic acid	C11 H22 O2	186.16129	14.204	Full match	No results	No results	3273.23531723	4619.54036997	2980.21551193	4632.856866	4044.71250658	2867.48082149	4634.16202693	5802.80488305	4284.76201729	3616.7995392	7143.87221912	3891.7958498	0.763188241291665	-0.38988915148	0.0875279439160826	0.777777777777778	0.288443517616337
Com_3932_neg	5-hydroxyvaleric acid	C5 H10 O3	118.06274	15.897	Full match	No results	No results	3635.70953116	4577.83662506	3548.57138523	4419.65163961	3924.93672022	5568.23134377	4542.42175561	5764.421971	6388.72490521	4508.55095224	5050.22342515	4643.88233854	0.830951841281708	-0.26716322843	0.0647741699213077	0.833333333333333	0.208475832184302
Com_3941_neg	N,3,5-Trimethoxy-N-methylbenzamide	C11 H15 N O4	225.09944	6.974	Full match	No results	No results	1836.9972986	2571.98423965	2609.42506103	1926.85954074	2953.72267191	2984.17350418	3441.03626827	3332.55347859	3344.22695857	3225.09519189	2935.79159318	1818.98950158	0.822378980714461	-0.282124703904	0.175928203640832	0.777777777777778	0.213030825259666
Com_394_neg	N-Acetyl-L-glutamic acid	C7 H11 N O5	189.06327	1.078	Full match	No results	No results	863934.784665	806532.307962	960713.890022	1025945.36857	847763.758159	1004114.18118	2012107.02301	1647640.77753	1803829.7049	1657851.97203	1616062.20369	1714995.33489	0.527052009928242	-0.92398275966	3.42773081200974e-07	1	0.70924988261065
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	5354.9306231	3694.85287679	4612.92997576	4283.40214428	4752.94971155	3525.75231217	3758.07188264	4466.96752918	5589.93869879	6573.15909554	6308.83851369	5940.67870336	0.803514165068445	-0.315604637641	0.0887698860789049	0.805555555555556	0.234654984373435
Com_3966_neg	Chloromethiuron	C10 H13 Cl N2 S	228.04773	4.028	Full match	No results	No results	5035.45344443	2820.32018851	4104.93033938	5544.65242971	3571.22643938	3779.36405104	4179.33160083	5488.25440274	5016.27059616	4202.53603447	5732.12490063	5385.03295915	0.828433518141034	-0.271542169193	0.111439508163953	0.777777777777778	0.226917671507739
Com_3992_neg	adrenaline	C9 H13 N O3	183.08913	6.174	Full match	No results	No results	3866.33792589	3732.45567647	2468.57224506	4814.35149788	4159.03386429	3448.35950945	5738.13133659	6270.60979292	5410.12264195	5417.04016925	5174.70555997	5634.66360824	0.668418135475848	-0.581177217853	0.00486548440572213	1	0.465446095521588
Com_39_neg	Aceturic acid	C4 H7 N O3	117.04218	1.015	Full match	No results	No results	24526496.1052	25107003.1258	25017127.8852	24308451.0164	22876684.3356	23160488.0577	55058516.8975	49940764.8367	50896815.741	52841181.931	53184231.5933	50849155.808	0.463586473776137	-1.10908962194	9.18483814111145e-12	1	0.849611862009209
Com_3_neg	α,α-Trehalose	C12 H22 O11	342.11548	1.102	Not the top hit	Full match	Partial match	560469500.356	602448402.573	564190759.778	568263747.609	537346534.871	508092685.765	937082386.453	829731827.219	787253763.111	716679872.564	813734332.428	747160713.262	0.691444236159017	-0.532315189803	2.95308081480001e-05	1	0.405318365621503
Com_4008_neg	Tricyanic acid	C3 H3 N3 O3	129.0175	9.172	Full match	No results	No results	3409.05310059	2712.44972357	3384.04671825	3575.80652575	2367.83713498	3512.07990737	6767.03491988	4376.35748915	6041.54916368	4433.11062893	2560.14416672	4166.24580876	0.668959120522604	-0.580010043096	0.0478131424223818	0.861111111111111	0.408056283634544
Com_4020_neg	Indole-3-acetic acid	C10 H9 N O2	175.06282	7.997	Full match	No results	No results	2086.02477823	2648.24277756	3242.73751314	2946.02552138	2658.55466531	2910.12716	5429.52631393	2759.68681476	3191.44767	4922.94035021	4154.84597282	5836.41131431	0.627183920983677	-0.673039521108	0.0139739702011286	0.888888888888889	0.485833681473329
Com_4021_neg	gitogenin	C27 H44 O4	432.32429	14.859	Full match	No results	No results	4278.09765677	2633.72918612	2829.23733577	1858.17557029	1647.66968463	1524.71915573	1787.33818814	1628.25935814	1633.77900696	1668.76542434	2182.95453633	1663.32306117	1.398243271609	0.483615388046	0.153789246217772	0.694444444444444	0.306206248675267
Com_4029_neg	DEHYDROASCORBIC ACID	C6 H6 O6	174.01614	13.061	Full match	No results	No results	3430.21666626	2675.73391349	3043.57947151	3118.42878029	3738.95688483	2740.0973866	4621.1547431	4844.74609933	3427.79431207	3183.56376421	5603.8163017	4773.86190953	0.708639488005561	-0.496876234903	0.0126889599425751	0.888888888888889	0.36665351723341
Com_4043_neg	moniliformin	C4 H2 O3	98.00008	4.434	Full match	No results	No results	2922.51157368	3446.31944992	2506.22179368	4941.49277182	2279.85759508	3560.6655167	2958.79869056	2163.0824011	2464.61248903	2269.46311926	1899.62700019	2535.69888687	1.3754586812766	0.459912801804	0.0532693163833113	0.833333333333333	0.326549045126665
Com_4044_neg	Dimethyl (2-oxopropyl)malonate	C8 H12 O5	188.06778	13.295	Full match	No results	No results	4074.34557823	3502.8408346	3489.4842343	3443.31632556	2259.40693072	4143.34846604	5492.91313046	3494.42600447	4416.40980278	4300.84916109	4947.72454059	2977.38777523	0.815957029210939	-0.293434917417	0.147997304872086	0.777777777777778	0.222893632838372
Com_4050_neg	Propylparaben	C10 H12 O3	180.07822	9.45	Full match	No results	No results	2907.87330102	4093.50032951	3179.64695371	2290.63533684	2310.98835581	3233.00456119	6633.50465573	4522.45300756	4951.36322413	4698.1929591	4843.94912973	4988.60253624	0.588015220175559	-0.76607459665	0.000806423238285091	1	0.600210230386921
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	2799.8369864	2968.59973999	3113.10375319	1878.40177194	2704.98480188	2955.82245711	4305.54428871	3648.94482689	4247.54744584	3454.20701883	4084.00700247	3343.75531064	0.711347483896594	-0.491373625293	0.00393935827361387	1	0.385205444758166
Com_405_neg	Narcissoside 水仙苷	C28 H32 O16	624.16919	9.723	Partial match	No results	Full match	1247338.92164	1210280.24085	1110536.09146	1221306.10869	1204661.3184	1229760.92232	1497252.61263	1334446.71519	1314989.94317	1393272.1597	1424802.65396	1398156.8137	0.863799106934668	-0.211232269916	0.000195093763225891	1	0.161552927352435
Com_4070_neg	Maleamic acid	C4 H5 N O3	115.02646	3.331	Full match	No results	No results	2636.55118489	3023.1889558	3261.74923663	2773.43014578	3076.60853071	3561.05406427	4165.5644004	5082.59721696	3757.42310674	4143.81973626	5677.6768461	5345.4920271	0.650724443984025	-0.619881346362	0.000631315153890372	1	0.467599492878061
Com_4071_neg	N-Acetyl-L-phenylalanine	C11 H13 N O3	207.08907	8.482	Full match	No results	No results	3309.25944923	4067.66058764	3380.07323148	3098.85103818	2655.29374851	3252.48562836	3962.24190185	2818.37687375	3811.46429823	3486.4797354	3222.25846527	3883.08772296	0.932954521555474	-0.100121338704	0.388362036750558	0.638888888888889	0.077744677614479
Com_4072_neg	bendiocarb	C11 H13 N O4	223.08375	4.681	Full match	No results	No results	2673.69640927	4504.55228161	2553.37418317	2123.84114744	2803.6695906	3403.06878402	3201.76500298	4165.86090155	2748.98491714	4600.16448853	4752.7525596	3030.27317952	0.8027716492478	-0.316938427629	0.14408420715267	0.777777777777778	0.251932480875343
Com_4074_neg	medorinone	C9 H8 N2 O	160.06323	4.73	Full match	No results	No results	3471.64760223	3170.42710846	2643.4556838	3553.86187265	2749.21240726	2959.67310235	5857.19485845	5417.16704696	5373.13989207	4346.61914666	3632.73827856	3638.39293864	0.656221910594505	-0.60774433008	0.00339174250095886	1	0.45268550671077
Com_4084_neg	2H-Pyran	C5 H6 O	82.04153	13.976	Full match	No results	No results	3025.68727712	3442.03754081	2432.17201928	3051.0975007	2994.62455785	3051.61464696	3802.01231213	5057.76840773	3874.34887942	5215.57205113	4176.63525134	4479.18593399	0.67644727953039	-0.56395059605	0.00030771742789004	1	0.429376062997285
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	1052212.16785	818676.356714	879988.721039	1084666.27179	1029888.46745	846607.212262	720339.141603	542707.34493	678564.653068	595146.384556	722435.388828	472077.583465	1.53085636716489	0.614338928102	0.000717765861105179	1	0.476827806358042
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	3357.33331138	4106.45533495	2093.74172425	2702.52328467	2105.63863106	2979.52638765	3685.88057576	3767.01106469	2903.28114402	3944.93399403	2661.5485511	3577.65312991	0.844447818695211	-0.243919818143	0.17291378814921	0.694444444444445	0.208143970872922
Com_4098_neg	2,4-DB	C10 H10 Cl2 O3	248.00084	7.172	Full match	No results	No results	2751.27284168	2695.77117027	3211.77808674	3423.59676576	2205.68801565	3512.94942342	2534.74281518	2945.22288207	2362.75189934	4484.05542342	4458.99806542	2213.78439523	0.936919620126904	-0.0940028128711	0.817269762419297	0.5	0.0526606733371135
Com_409_neg	Allantoin	C4 H6 N4 O3	158.04361	1.057	Full match	No results	No results	968793.519814	1054200.8831	819568.157693	999780.367701	1001173.76888	1005461.14873	2040795.26003	1437400.45566	1531300.45037	1582590.01602	1751186.34176	1566425.6526	0.590227647883743	-0.760656592737	1.48752373676762e-05	1	0.578745901791377
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	22765762.3606	23162190.031	23150864.0725	22601971.5783	21439729.9972	21644791.234	51493756.4122	46792802.7202	47499203.7712	49578896.4607	49929907.4649	47670216.8555	0.460005150034141	-1.12027808179	4.10230043594652e-12	1	0.857980355727853
Com_4106_neg	3,4-Dihydroxymandelic acid	C8 H8 O5	184.0365	2.195	Full match	No results	No results	2482.47138324	3310.647612	1894.69031469	2847.63474742	2961.3405618	2779.18153609	3423.39837808	3236.18312607	3541.40763523	4192.19111118	2996.06277775	2171.56669505	0.832070164038396	-0.265222906614	0.164862018679844	0.805555555555556	0.19860114990027
Com_4117_neg	Terminalin	C28 H10 O16	601.99635	12.855	Full match	No results	No results	3164.61537183	1133.88409207	985.701712162	2758.50319374	3175.66049767	1146.8932738	2091.7018798	876.163218403	935.238594926	1093.37163294	836.105148428	720.509175661	1.88693559853463	0.916045184327	0.069379688021274	0.888888888888889	0.636457945565986
Com_4118_neg	3-deoxy-D-manno-2-octulosonic acid	C8 H14 O8	238.06815	15.664	Full match	No results	No results	2641.18184909	3229.3430323	3034.37666921	2652.16493246	2391.02859315	3023.83613065	4704.55783947	3151.21270266	3492.8187234	2884.06109859	3549.50179402	3736.21480625	0.788718364871566	-0.342417859462	0.0211414292239996	0.888888888888889	0.255069282658471
Com_4127_neg	amphidinolide Y	C26 H42 O6	450.2993	13.423	Full match	No results	No results	2703.23751119	2607.33995084	3424.50381148	3065.04759831	3905.05999701	2595.94494931	4769.1810464	3115.74791558	4137.00013599	3397.82027432	3220.79563938	2517.35704705	0.864978662220311	-0.209263550911	0.264263509092411	0.666666666666667	0.15465778611412
Com_4131_neg	oxazolidinone	C3 H5 N O2	87.0317	2.616	Full match	No results	No results	2632.18016918	2818.38362043	2639.95862236	2198.69129511	3082.26078636	3610.02784657	3313.96373045	2862.77781132	2511.40378385	3190.86205768	4303.47120452	4807.06415207	0.809045844897667	-0.30570663904	0.137429691918883	0.75	0.21979689737466
Com_4134_neg	5-Methoxybenzimidazole	C8 H8 N2 O	148.06318	5.932	Full match	No results	No results	2100.56214197	2958.86899677	2320.54856922	3617.58132965	2469.27622134	2273.65724919	5254.11522834	2154.97833446	3164.28257568	3875.36749348	3022.56190693	2602.0399799	0.784149034519724	-0.350800217423	0.183517376579414	0.75	0.244914646994148
Com_4136_neg	Benalfocin	C11 H14 Cl N	195.08155	5.479	Full match	No results	No results	1620.30856807	2245.3428874	2526.64432469	1423.76905598	2544.27464411	2392.45066953	3832.90336777	1828.22433182	2708.84305465	3717.27312283	2797.90395287	1798.86076041	0.764372068062599	-0.387653035049	0.17233556034138	0.777777777777778	0.275589226492794
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	2631.77105062	3040.69346496	2302.67357726	2323.41420322	1849.45373756	2843.05341788	2653.23956014	3097.65842622	3263.06079949	2536.85998181	2922.88913313	3809.70347375	0.819926825711275	-0.286432932588	0.059078268746606	0.833333333333333	0.224097546593113
Com_413_neg	Glycerophosphoglycerol	C6 H15 O8 P	246.04958	0.999	Full match	No results	No results	1041881.31663	1160434.89022	949591.71778	966105.763426	970895.592544	1073636.15925	1817678.6405	1596190.74944	1518906.89035	1505270.01354	1418436.23214	1325357.53647	0.671166715815387	-0.575256922791	4.27241244393315e-05	1	0.438134141153289
Com_4143_neg	Vanillyl alcohol	C8 H10 O3	154.06253	13.463	Full match	No results	No results	2169.34373855	2656.24988482	3558.80094588	3274.10043928	2812.17409466	2937.09019495	5265.50308164	4047.75253048	3461.10518588	4120.86296142	3736.94003806	3686.47514543	0.715819636905097	-0.48233197349	0.00474899626983076	0.972222222222222	0.373493590568087
Com_4144_neg	n-Propyl GalIate	C10 H12 O5	212.06808	10.241	Full match	No results	No results	2261.46717273	2486.5095329	2651.04457177	2815.45621771	1931.25918643	2520.11041723	5519.91638471	2893.87468944	2513.53412996	2283.4008713	2705.67049696	2312.71210328	0.804529028803272	-0.313783618059	0.278369461100804	0.666666666666667	0.193855085277897
Com_4156_neg	2-Oxoglutarate dianion	C5 H4 O5	144.00563	7.912	Not the top hit	No results	No results	1674.70064894	2641.73651721	1598.71612788	1922.21472231	2377.13239002	1639.41039151	2191.31858606	2155.2952192	2804.14709805	2141.07117344	1745.89345175	4469.71921977	0.764401291785509	-0.387597878515	0.171875274333461	0.75	0.263862332387858
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	1129519.79198	993768.739434	964759.003783	626103.219002	560243.052233	1406740.89072	1638654.2193	865331.356393	1120852.18595	1303120.89275	1202433.14765	1142627.72868	0.781124630994528	-0.356375341433	0.133692037274579	0.75	0.309469100460293
Com_416_neg	4-Methylene-L-glutamic acid	C6 H9 N O4	159.05259	0.98	Full match	No results	No results	710724.429672	557378.571277	858461.247231	651110.593076	622831.037594	712000.344312	1256670.54153	1052644.48845	1711731.22376	1260475.18556	993144.608541	1262380.58792	0.545638951422883	-0.873981457456	0.000147693237734975	1	0.662260276399097
Com_4170_neg	DL-Carbidopa	C10 H14 N2 O4	226.09465	4.947	Full match	No results	No results	2798.78766297	1802.949683	3765.71701088	1714.80655649	1616.62720193	1505.71262578	2411.20161381	2681.02727946	3023.12876096	2725.49696332	3419.79287101	3566.77311182	0.740690481087799	-0.433057298222	0.0682206939388456	0.75	0.389104317355567
Com_4189_neg	2,3-dinor-8-epi-prostaglandin F2alpha	C18 H30 O5	326.20844	11.627	Full match	No results	No results	3202.93499797	1916.14891878	2442.93437567	2043.44830254	2304.54767647	2879.91234738	4028.0267185	2994.84988816	2638.82249622	3579.28896477	2903.23460886	2627.38672896	0.787888044085354	-0.343937452157	0.0473269412127197	0.833333333333333	0.267548941847763
Com_4192_neg	Homoserine	C4 H9 N O3	119.05791	11.518	Full match	No results	No results	1740.58208883	1533.79390983	2677.53887165	3483.56466011	2446.74440607	2128.03621619	2289.17971697	2759.57698371	3071.3354651	2555.2939526	1842.05098726	2335.16104339	0.943286825113153	-0.0842315771686	0.573337415030629	0.611111111111111	0.0990007633819804
Com_4195_neg	metharbital	C9 H14 N2 O3	198.09988	3.197	Full match	No results	No results	3454.8969079	2137.28192315	2167.30930082	2533.16565208	2010.09951447	2948.40146815	2481.14689987	2036.49443185	1614.74303863	3015.11718407	3423.51809869	2055.01283391	1.04274038636963	0.0603800112434	0.710083158750908	0.583333333333333	0.0747679210834738
Com_41_neg	N-Glycosyl-L-asparagine	C10 H18 N2 O8	294.10544	1.014	Full match	No results	No results	22739879.0013	23165021.4258	23109602.7176	22593305.8208	21470916.4892	21640119.0413	51730596.9264	46940958.4323	47661742.899	49562573.8347	50142527.7377	47632710.8758	0.458740542003519	-1.12424968112	4.88441520125803e-12	1	0.860972666290444
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	1858.48239898	2741.32948616	2312.95258573	2764.97029587	2161.6164248	2653.54680082	2874.93966775	2013.12643849	2467.49404671	1915.82629512	2926.17426813	3646.92105726	0.914696876778643	-0.128634369875	0.548382138191567	0.638888888888889	0.0826095016022737
Com_4234_neg	4-methylquinolin-2-ol	C10 H9 N O	159.06793	8.382	Full match	No results	No results	1926.42731044	1334.84817213	1121.04560249	1619.60381438	1428.95331374	1489.01993587	2339.15946743	2204.59735997	1748.80248002	2455.3540454	3457.35590513	1740.20662459	0.639626659153158	-0.644698024383	0.0079592808585129	0.944444444444444	0.478511097865369
Com_4242_neg	5-Methylcytosine	C5 H7 N3 O	125.05851	6.308	Full match	No results	No results	1961.40368616	1403.36627289	1885.97367182	1260.15432209	1300.79712139	1819.69740765	1778.50159036	1567.53229788	1961.09026237	1576.49515057	1840.81818693	1781.8913829	0.916722920084464	-0.125442350407	0.299768837397072	0.583333333333333	0.112946863976908
Com_4243_neg	6-Deoxyerythronolide B	C21 H38 O6	386.26639	12.968	Full match	No results	No results	1525.23919695	1209.40095676	1641.55653782	2002.33488529	1261.29165505	1555.95031575	1728.5496848	2244.8308127	1593.37674707	1457.78074674	1839.05159027	1520.05170131	0.885602005798549	-0.175269605207	0.235196905529095	0.666666666666667	0.138197777455417
Com_4255_neg	dysoline	C16 H19 N O5	305.12553	8.67	Full match	No results	No results	746.944908885	1766.46951572	832.120918545	934.795155129	708.263320193	761.59097627	1509.6099097	1730.60933644	1287.10764598	2301.36799895	2834.17966903	2652.98689875	0.466892617617909	-1.09883731764	0.00230807689701131	0.916666666666667	0.85689743142329
Com_4259_neg	Malondialdehyde	C3 H4 O2	72.02088	13.92	Full match	No results	No results	1240.65747952	1316.22300445	1097.18383406	1867.00996872	1474.00258298	1024.77354758	1773.05921196	1153.68396443	1906.70159568	1731.14447176	1133.6901522	1750.67171221	0.848755626464852	-0.236578861764	0.239763204491272	0.694444444444444	0.182143576962301
Com_4266_neg	Dehydroglycine	C2 H3 N O2	73.01615	0.737	Full match	No results	No results	607.183313605	1092.39565065	663.123963338	811.651865743	831.971289906	899.136906041	1676.76839036	1075.06069611	1664.55737411	1466.54624583	1530.77173058	1073.53318151	0.577981106430949	-0.790905761511	0.00104511936977878	0.944444444444444	0.606717797089947
Com_434_neg	Nonanoic acid	C9 H18 O2	158.13034	11.454	Full match	Full match	No results	875048.041045	914150.729196	868531.230675	880479.25859	807738.850543	842946.7465	1158524.31582	985103.560476	1114244.80608	1097134.15123	1131412.68588	1081491.5317	0.790037321777069	-0.340007286318	1.55270435485018e-05	1	0.259810302190099
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	1009028.09973	1092758.27934	1150269.76842	1207150.49929	1189721.47077	1007478.77449	852652.437786	997362.329526	951076.772489	1019629.9898	984371.938273	1036951.9624	1.13939663282074	0.188270047832	0.0138497334226265	0.888888888888889	0.143538142477778
Com_441_neg	Dihydrothymine	C5 H8 N2 O2	128.05824	1.038	Full match	No results	No results	465608.117383	477856.607422	544864.008632	446257.437095	527007.026088	478791.190049	1686043.19051	1522251.07968	1482071.34621	1479546.75113	1609367.89625	1497641.41169	0.316956905483416	-1.65764139481	2.58401162931366e-10	1	1.27110153944944
Com_446_neg	Hexitol	C6 H14 O6	182.07863	1.049	Full match	No results	No results	171462.274265	1192368.21249	983996.597176	877766.987852	831730.784702	1009653.01167	1521998.42248	1380972.51889	1524267.91122	1242786.86536	1492867.25842	1365118.76566	0.594156999477684	-0.751083897128	0.0722004129809771	1	0.74089834978927
Com_448_neg	6-Gingerol 6-姜酚	C17 H26 O4	294.18225	11.312	Partial match	Invalid mass	Full match	1101855.20664	1079476.57773	1129756.71089	1138287.23616	1011274.88621	1028575.49615	1097857.77543	1054002.60234	995115.955426	1000781.18082	1058450.5136	1030108.41673	1.04055433551056	0.0573523014739	0.149412335969291	0.75	0.0434887314137881
Com_450_neg	Furmecyclox	C14 H21 N O3	251.15135	13.391	Full match	No results	No results	892807.770345	826210.94496	888354.2674	822420.615476	781080.43916	834597.595047	1353302.17477	1085107.54729	1056047.96604	1029465.88028	1098718.2144	1069709.93405	0.753916088973566	-0.407524134733	0.000375306497929203	1	0.308625094841124
Com_451_neg	Pyrogallol	C6 H6 O3	126.03139	1.2	Full match	No results	No results	1047349.03811	965574.44707	1031481.31924	1017069.31307	869230.124762	1013644.61621	1365355.29142	1369253.64786	1337655.14805	1148032.62871	940737.687174	1385632.23732	0.787678738389507	-0.344320760938	0.0125001896695445	0.861111111111111	0.255778405702688
Com_458_neg	2-hydroxybutyric acid	C4 H8 O3	104.04718	0.76	Full match	No results	No results	973650.353006	411242.659452	935256.353303	964415.892316	949037.159501	841074.819841	1111469.4892	904701.848258	880663.985939	926242.515249	814828.669581	805519.133142	0.932258024956274	-0.101198783994	0.501695817485106	0.611111111111111	0.116220597520218
Com_45_neg	Asparagine	C4 H8 N2 O3	132.05323	1.016	Full match	Full match	No results	19790589.8953	20146386.4495	20630698.1755	20421693.2972	19435284.1229	19319828.089	47867382.9712	42917311.7282	10183909.9896	43107468.5153	42098860.9722	41551844.0823	0.525825205735429	-0.927344794852	0.0780082783514874	0.833333333333333	0.592953250993878
Com_464_neg	N-acetyl-L-2-aminoadipic acid	C8 H13 N O5	203.07884	1.035	Full match	No results	No results	488517.905403	572960.873022	643401.84263	435071.263144	449484.916932	578598.646995	1419161.07754	1265419.79658	1173732.60509	1370997.5038	1184114.48087	1398192.91805	0.405554302992369	-1.30203299324	2.22365747296465e-06	1	1.00535081189909
Com_46_neg	2,4-di-tert-Butylphenol	C14 H22 O	206.16665	13.726	Partial match	Full match	No results	20470116.781	35620734.0277	22269944.13	20430758.4618	18990706.2438	21893568.5692	26533466.7521	22859460.163	23742645.4675	24695897.3338	23878573.481	25305354.0835	0.950076187915362	-0.0738848851065	0.469714531749709	0.833333333333333	0.0816630129916537
Com_472_neg	Isoscopoletin 异莨菪亭	C10 H8 O4	192.04182	7.073	Partial match	Invalid mass	Full match	932258.434101	973472.953237	999086.464891	999077.018877	918257.338644	1037561.98542	1181533.16989	1054857.39649	1038086.46933	1100621.10014	1162279.23613	1078790.59358	0.885665875726302	-0.175165561285	0.00172442214607544	1	0.13388922416772
Com_480_neg	2-Phenylethyl 1-thio-alpha-D-galactopyranoside	C14 H20 O5 S	300.1046	1.041	Full match	No results	No results	945468.747973	1096557.68395	1056941.55686	887850.968868	822290.686439	785732.528826	251553.074526	178265.529633	216516.359785	128024.055898	165398.926548	144533.227383	5.15990751215623	2.36734520655	8.78092053556252e-07	1	1.83438697777404
Com_482_neg	1-Oxo-1,2,4-butanetricarboxylic acid	C7 H8 O7	204.0265	0.937	Full match	No results	No results	936973.484632	937492.333027	926055.520087	1022981.64547	881582.295863	947857.03873	1150209.0423	1009189.85115	1117674.0179	1102475.34291	1080060.15354	1067701.00658	0.866044791036759	-0.207486453151	0.000323329321865547	0.972222222222222	0.159102863622783
Com_487_neg	Imidazolelactate	C6 H8 N2 O3	156.05275	1.009	Full match	No results	No results	607689.31127	420059.38013	378123.904325	400307.330935	480135.622024	599890.049224	1221329.69403	1303996.73952	1095841.31814	1289761.94305	806233.542159	1087226.38272	0.424168185429336	-1.23729167874	1.72691540614282e-05	1	0.953619239007185
Com_488_neg	4-pyridinecarboxaldehyde 2-benzothiazolylhydrazone	C13 H10 N4 S	254.06286	0.971	Full match	No results	No results	706897.291727	683983.476889	759591.891057	809427.328185	511909.099096	688958.064539	1140240.54975	1209546.00928	1262167.22731	1178965.11992	1206076.72873	1128560.30897	0.583921757714903	-0.776153025986	0.000230522994308226	1	0.604586102189912
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	851000.580646	799576.6855	933625.173727	898364.852408	857771.200735	853141.850373	47846.5831248	32109.0127557	31944.4659752	31243.1219111	39156.9950034	30378.4489578	24.419380540818	4.60995469808	1.6089433974889e-08	1	3.54518187922601
Com_490_neg	Pipecolic acid	C6 H11 N O2	129.07857	1.161	Full match	Invalid mass	No results	815054.440769	1042467.13669	799608.525038	1008542.27434	813901.585421	889639.798684	1111597.66964	913583.165934	866950.037813	848790.265643	926572.816625	821103.053874	0.978248858792195	-0.0317265727828	0.733386509699219	0.638888888888889	0.0290286234488233
Com_491_neg	Erythritol	C4 H10 O4	122.05748	1.204	Full match	No results	No results	143456.770041	94872.7029042	73738.2653374	87581.1109801	84329.988436	83125.9927842	1456199.56175	104964.069941	97336.2294499	104605.556424	95500.396841	99849.2367145	0.28956744764628	-1.78802866705	0.293209248777983	0.861111111111111	0.595381281432166
Com_498_neg	Pacein	C28 H24 N2 O7	500.15861	1.076	Full match	No results	No results	575114.962103	552343.457505	498130.411374	640969.215874	609123.691562	480418.123627	1005224.02361	1115511.79137	778822.427688	986446.409138	1003398.13446	776695.268175	0.592312351427547	-0.755569924072	6.81979091214132e-05	1	0.574509748962989
Com_4_neg	DL-Lactic Acid	C3 H6 O3	90.03153	1.339	Full match	No results	No results	292474170.224	277089399.19	395513781.797	312371896.833	533649894.381	243751224.173	9854922.94881	6482674.80922	5859843.51476	5705988.14302	5563227.47954	5462295.55606	52.7846303894975	5.72204600764	2.94800624020917e-10	1	4.36914871727857
Com_500_neg	Nicotinic acid mononucleotide	C11 H15 N O9 P	336.04903	0.963	Full match	No results	No results	817986.824784	837856.401613	844569.49866	783985.861309	836335.726457	816040.768261	1221771.13564	1096449.42843	964944.549143	888866.765821	1037902.5619	917553.149259	0.805676879539548	-0.311726739698	0.00676410332440407	1	0.232795161535078
Com_501_neg	Formiminoglutamic Acid	C6 H10 N2 O4	174.06366	1.01	Full match	No results	No results	644351.413839	499603.778514	554405.764547	583688.54552	561977.921978	692167.161757	1243404.29602	1218799.40338	1128611.61202	1142742.6688	1088117.40756	1078296.13273	0.512494084307993	-0.964392743125	2.75079889035723e-06	1	0.743308618095088
Com_50_neg	Myristic acid	C14 H28 O2	228.20829	14.009	Full match	Full match	No results	35201014.7615	30699194.3797	26687995.2867	23542991.9128	17005880.4169	26151645.6726	38553494.9141	21870219.3649	30227547.5142	36518840.6422	31961508.6657	29800595.9246	0.843099887191454	-0.246224528704	0.199762856367713	0.722222222222222	0.200375238228945
Com_511_neg	Dodecanedioic acid	C12 H22 O4	230.15113	10.824	Full match	Full match	No results	770377.38662	733537.70898	752655.718381	728571.714984	746692.710326	661933.116418	908109.849738	869743.791548	850914.043272	772713.774554	836084.169706	874493.599445	0.859490893888163	-0.218445740131	0.000656663804075286	1	0.167298977449811
Com_519_neg	(9Z,12E)-9,12-TETRADECADIEN-1-YL ACETATE	C16 H28 O2	252.20814	13.82	Full match	Invalid mass	No results	964983.519675	745086.244168	660744.214245	663297.456874	493911.759073	730405.595282	900356.900635	897855.065876	903777.417337	1024031.74612	899991.921244	985415.187253	0.75888501257603	-0.398046792058	0.0199311505510575	0.888888888888889	0.326269619784541
Com_520_neg	Chloroacetic acid	C2 H3 Cl O2	93.98208	0.781	Full match	No results	No results	863660.047254	705891.444827	763364.253119	713118.052183	689659.759357	742010.530921	1018689.67976	824799.733784	845736.396939	849261.296183	847890.035277	835779.082852	0.857443533841574	-0.221886427834	0.00779177025046503	0.861111111111111	0.170091264473202
Com_523_neg	Penamecillin	C19 H22 N2 O6 S	406.11893	1.019	Full match	No results	No results	859428.899442	862803.65521	861626.284251	889761.627425	857246.6398	823611.221787	30418.9364975	32122.4085277	30099.0774584	29950.3336894	33197.3449737	31198.4198974	27.5660421892086	4.78482024131	6.5682102153921e-16	1	3.66547442855274
Com_529_neg	Isopropyl myristate	C17 H34 O2	270.25491	15.009	Full match	No results	No results	497980.370334	406587.32155	482388.536423	474661.563667	483512.293663	552105.983064	885388.618868	858105.045869	989488.297216	1040051.85168	1052748.59064	1059708.81077	0.492267503737975	-1.02248558941	1.6014901321657e-07	1	0.783804416987477
Com_530_neg	2-(Benzoylamino)benzoate	C14 H10 N O3	240.06622	14.447	Full match	Invalid mass	No results	122016.447548	101829.57129	80347.8908458	119408.424778	95583.0086099	95533.0530586	117929.848994	114846.841552	130534.127059	112863.043566	132392.148962	102929.697142	0.86398047078126	-0.210929392482	0.074096903400595	0.777777777777778	0.16871392753138
Com_536_neg	3-Monobromobisphenol A	C15 H15 Br O2	306.0242	1.097	Full match	No results	No results	535331.674916	610721.283437	569207.062853	502323.744908	451009.415114	500793.006415	673805.478106	571773.633761	660551.481643	564262.036432	690844.498573	559426.559719	0.851833557992805	-0.231356528892	0.0218662384209169	0.861111111111111	0.178032258777258
Com_537_neg	13(S)-HPODE	C18 H32 O4	312.22918	12.275	Full match	No results	No results	690918.149916	667867.887166	617094.359787	637207.089737	631866.117849	620606.164512	956057.181656	797725.559688	937596.946635	870574.809648	1111304.65862	1008120.95391	0.680390977899238	-0.555564084142	0.000192838312729444	1	0.420498189378484
Com_53_neg	3-Hydroxynorvaline	C5 H11 N O3	133.07377	1.098	Full match	Invalid mass	No results	23017845.621	24086068.887	23058869.6082	25187305.0325	23357348.6825	21822102.2492	35731560.9917	33045678.7931	32320123.2515	32555803.223	34579606.6352	32470762.1489	0.700184678112481	-0.514192602748	1.01285570715579e-07	1	0.394194162677485
Com_541_neg	(.+/-.)-Tartaric acid	C4 H6 O6	150.01577	0.918	Full match	No results	No results	545443.34957	571832.067061	569311.865697	733980.190809	497414.414356	532676.29221	663086.398692	594853.51577	554087.706578	787775.834646	815698.43211	617335.705266	0.855640253314299	-0.224923739674	0.0977862252801864	0.833333333333333	0.169797633621338
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	706574.560454	728034.70451	752670.251997	760281.802752	754345.624077	759614.294528	840486.216203	681986.937888	529503.165142	771202.40653	803402.587278	855297.224272	0.995457864637446	-0.00656784349718	0.919693102284518	0.666666666666667	0.0088646077106222
Com_544_neg	13(S)-HpOTrE	C18 H30 O4	292.20296	12.636	No match	Invalid mass	No results	49193.0301108	48439.8393898	52821.1873339	45691.2069667	43268.782683	46600.2473508	993170.271244	932184.705139	985815.298635	1051300.38039	935197.125681	1009597.20903	0.0484173800080769	-4.36833117635	2.67872232480196e-14	1	3.34713803624814
Com_545_neg	L-glutamic acid dianion	C5 H7 N O4	145.03711	0.998	Not the top hit	No results	No results	539970.60355	526279.401136	565275.020677	511519.007501	486353.699012	439306.684796	1002337.43709	1061174.43461	943502.232129	754819.500711	1013379.93172	773958.680874	0.553002195029533	-0.854642887932	2.52759167621315e-05	1	0.648648331773115
Com_547_neg	Succinimide, N-ethyl-	C6 H9 N O2	127.06286	1.037	Full match	No results	No results	665635.257612	761971.011682	679140.515237	672303.948993	829925.021739	440862.789382	767871.921972	746039.481185	824803.963746	869090.049458	927664.327742	841895.689059	0.813651036683524	-0.297517919059	0.0554870648113411	0.888888888888889	0.245150625239575
Com_549_neg	3-Hydroxydecanoic acid	C10 H20 O3	188.14078	10.805	Partial match	Full match	No results	797711.040002	793398.460939	889913.122128	792801.171791	713484.614912	738064.756659	159979.641098	117462.185615	113818.11738	124554.470916	110300.078942	129056.976669	6.25735127752038	2.64555209686	2.3933615773259e-09	1	2.03235571976071
Com_552_neg	6-nitrobenzo(a)pyrene	C20 H11 N O2	297.07878	9.63	Full match	No results	No results	698904.495711	713087.526563	732001.95373	737298.802403	737833.424512	743805.778036	832270.741531	667534.152408	530249.194306	746895.098557	788008.432813	840149.040196	0.990425957391504	-0.0138789692394	0.976665916132824	0.666666666666667	0.00270837351378374
Com_556_neg	casuarine	C8 H15 N O5	205.09445	1.091	Full match	No results	No results	189801.318863	544429.875351	564704.057778	513505.142512	496865.828221	555099.395511	863901.17993	510639.545439	723416.180123	658386.494644	750970.380476	724417.901325	0.676887343888701	-0.563012352575	0.0544213398174191	0.888888888888889	0.486075664063204
Com_557_neg	3-O-feruloyl-D-quinic acid	C17 H20 O9	368.11169	1.198	Full match	No results	No results	693160.93802	672439.465928	707271.336821	722322.55193	691833.641054	762612.310533	1184338.04405	793072.918535	667116.871108	639780.363487	586040.77472	730989.044809	0.923566195061987	-0.11471272722	0.635084207285777	0.527777777777778	0.0669649800171229
Com_558_neg	N-(3-Carboxypropanoyl)-5-hydroxynorvaline	C9 H15 N O6	233.08912	1.042	Full match	No results	No results	274648.027317	156970.323912	229834.093992	237439.384248	241880.709809	700822.03817	574541.302779	671597.881786	984170.754915	566927.834207	552020.987611	114055.242383	0.531743461750985	-0.911197705784	0.144218177015177	0.722222222222222	0.6495485073079
Com_559_neg	2,3,4,5-Tetrahydroxypentanal	C5 H10 O5	150.05236	1.182	Full match	No results	No results	423212.992471	382084.928171	440477.000097	405044.806689	427239.909166	515459.084436	653666.869116	525628.579641	505824.789907	599328.236288	557498.475805	586195.414638	0.756537636012432	-0.40251623989	0.0005643796980176	0.972222222222222	0.309146574717935
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	550394.627441	518433.463435	425558.183725	554544.419132	430048.451276	457855.762093	850058.399494	892102.850303	425396.923026	996212.759726	991253.399046	873892.301992	0.583989578886145	-0.77598547	0.00993291028084062	0.833333333333333	0.561035701107214
Com_563_neg	N-tert-Butoxycarbonyl-DL-alanine	C8 H15 N O4	189.09962	1.16	Full match	No results	No results	480126.721633	608131.25496	501802.630571	577822.987155	506307.821397	575254.583777	834821.222754	548923.102657	674695.857144	577967.210095	565584.72159	767970.588492	0.818507941461726	-0.288931680568	0.0481040291631002	0.805555555555556	0.212169375610387
Com_566_neg	3-Acetylpyridine	C7 H7 N O	121.05244	0.621	Full match	No results	No results	712952.981309	594846.630669	650893.415422	692283.77526	632499.9705	608848.790601	751929.661335	668262.278693	732719.812806	774353.54522	773757.013871	786187.87729	0.867426619131013	-0.205186378342	0.00389961197991408	0.944444444444444	0.158005793247874
Com_568_neg	Alanine glutamate	C8 H14 N2 O5	218.08959	1.086	Full match	No results	No results	710760.024888	740731.585453	770523.762115	644911.689837	513022.802217	670042.382623	533792.33372	463865.185024	427934.123759	482724.160032	496398.991552	338654.121501	1.47628422270176	0.561970504059	0.00129400569920749	0.972222222222222	0.432419769061639
Com_570_neg	Resorcinol	C6 H6 O2	110.03661	0.622	Not the top hit	Full match	No results	631955.723969	558115.079744	607520.875054	561590.163548	564054.473613	595812.140287	805418.143881	581311.524665	747502.510979	620738.977346	718853.600767	628761.1942	0.857763492959466	-0.221348179762	0.0343647935895477	0.861111111111111	0.163390270837157
Com_576_neg	10,16-Dihydroxyhexadecanoic acid	C16 H32 O4	288.2292	11.691	Full match	No results	No results	686659.212591	687177.151499	670322.435055	650080.564415	626451.175438	657382.179125	993026.3074	894550.852091	828669.856059	801969.047388	824945.737373	819087.443323	0.770608417063297	-0.375930150793	0.000198606589351026	1	0.285542354619189
Com_581_neg	epicainide	C21 H26 N2 O2	338.19785	14.418	Full match	No results	No results	460125.683559	506145.070061	495430.797344	560053.960907	562183.046713	447310.898819	468221.045305	726229.379338	776126.929837	676468.29702	675868.87478	935242.909013	0.711868807921242	-0.490316707068	0.0159485126084377	0.888888888888889	0.356963067754216
Com_583_neg	Caprylic acid	C8 H16 O2	144.11472	10.527	Full match	Full match	No results	537578.387075	571944.415755	522199.183331	553165.961853	489313.911557	465009.4346	661426.500036	582634.986441	520251.632006	563152.593326	706355.630844	762569.384819	0.826893625952297	-0.274226346122	0.0277268402720464	0.861111111111111	0.20298647075563
Com_58_neg	D-(-)-Quinic acid	C7 H12 O6	192.06296	0.982	Full match	Full match	Full match	19879431.9319	20916250.6023	18669852.6057	15767630.3604	17514288.3285	17418116.3735	40152018.0023	28067120.8803	35558121.0241	29345502.0321	27160130.6213	34483879.7276	0.565628155708042	-0.822074158811	4.78418417038915e-05	1	0.62337702544287
Com_590_neg	16-Hydroxyhexadecanoic acid	C16 H32 O3	272.23419	12.922	Full match	Full match	No results	739781.987829	765220.026969	795084.389746	797171.337264	623417.929309	699374.032071	91597.2266864	73368.7906673	79766.512846	79203.848719	76189.7902724	80289.9630305	9.20046061473468	3.20170609051	1.84800257441599e-12	1	2.45108255639064
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	490599.431599	388934.38387	535918.488609	616183.371276	451020.475972	588264.125414	74631.6871346	66047.6275083	61576.0262207	63799.4968683	64404.5757237	61733.4002169	7.83012887968	2.96903605369	4.79159202225222e-08	1	2.263174420555
Com_592_neg	3-Methoxytyrosylleucylphenylalanine	C25 H33 N3 O6	471.23541	7.445	Full match	No results	No results	580048.229285	267592.161496	579014.244968	522787.674729	525699.036787	561530.602037	777118.804568	590129.130117	616304.884852	373005.429773	667757.242456	694322.355138	0.816608681544566	-0.292283189638	0.221790404401582	0.861111111111111	0.232340555547472
Com_593_neg	Sucrose octaacetate	C28 H38 O19	678.20001	5.578	Full match	Invalid mass	No results	487871.793094	736050.741308	624914.243826	588383.413944	605507.203242	346916.753997	586081.45817	628760.435697	668805.441911	701666.781917	379060.401815	685490.559782	0.92870395912512	-0.106709309654	0.585146659024443	0.638888888888889	0.093255374992727
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	711282.246369	731154.956405	494630.024974	626498.064886	610007.834646	745520.10908	757909.04089	651125.002418	743463.855357	655094.30926	485645.745382	477874.481818	1.03924062296756	0.0555297306332	0.672731081971839	0.527777777777778	0.0524784112187784
Com_601_neg	6-(alpha-D-glucosaminyl)-1D-myo-inositol	C12 H23 N O10	341.13125	1.055	Full match	No results	No results	507956.419896	544259.026306	514029.058509	573691.926803	545934.701573	382000.312226	568768.30643	695691.153426	408358.508747	381826.431284	450029.008517	440755.737764	1.04157027484579	0.0587601814345	0.630712226000235	0.611111111111111	0.066418758457709
Com_602_neg	Paramethadione	C7 H11 N O3	157.0735	1.112	Full match	No results	No results	224662.634035	195818.107853	216695.567774	216144.076448	266041.478695	165999.91218	450714.749858	299029.287577	274797.272065	878513.412126	203488.831049	893070.757231	0.428509016222582	-1.2226025346	0.0402078966570179	0.888888888888889	0.768812800455868
Com_603_neg	aureothricin	C9 H10 N2 O2 S2	242.01826	0.941	Full match	No results	No results	603208.37958	620350.356721	583849.655426	654289.0188	588572.054871	602003.802782	993655.322443	816602.993085	808263.755189	905716.991971	774258.373724	726586.858136	0.726808358646353	-0.460353083532	0.000543858386069957	1	0.347713748467453
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	633781.744498	615248.329291	639238.765572	595479.172696	714699.692316	687555.484261	129262.592323	114394.942367	106650.098367	110501.164729	111549.165443	106922.671205	5.72076251205358	2.51620745453	1.08623050841629e-12	1	1.92750923555758
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	411056.667354	187127.106299	286837.582394	328720.364291	339987.124292	419346.406892	951253.441792	827226.86212	860902.251382	747233.225641	882139.94826	789408.71781	0.390077323937201	-1.35816796116	0.000288304887625663	1	1.07402643180719
Com_620_neg	Malonic acid	C3 H4 O4	104.01074	0.978	Full match	No results	No results	700119.912526	440129.177038	437601.095118	454761.37481	399738.69666	353916.624289	891654.789611	464726.023414	469492.607099	511284.851979	532750.217041	581668.740135	0.807244542235847	-0.308922313047	0.153925769411385	0.861111111111111	0.233494157208837
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	467174.303779	438205.368774	476392.204054	477096.671526	417591.384812	457964.305253	975734.128018	763839.40718	844873.767911	679025.398735	719052.177696	682518.43655	0.586151950350989	-0.770653386552	0.000101274394141079	1	0.582338791037942
Com_625_neg	all-trans-heptaprenyl diphosphate	C35 H60 O7 P2	654.38259	14.245	Full match	Invalid mass	No results	596624.781762	610157.61654	606873.245068	604608.926837	551931.022613	597793.369329	510857.836813	600248.619648	629104.725225	757735.902891	702172.141632	655220.798683	0.925466739408789	-0.111746953254	0.26957859534749	0.75	0.0806039590527222
Com_626_neg	Valienamine	C7 H13 N O4	175.08399	1.079	Full match	No results	No results	532497.508173	528079.024849	574237.698213	520610.391854	513644.560849	593130.980893	873868.800026	824557.528151	379925.571296	809145.385925	771686.987134	481723.165214	0.787798378465252	-0.344101647449	0.22927822570615	0.666666666666667	0.215093905669828
Com_62_neg	Stearic acid	C18 H36 O2	284.27074	15.357	Partial match	Full match	No results	16229505.1906	14616651.0553	17316276.6618	16779894.0107	13278262.2892	16328040.9974	25047106.6871	20417425.229	21795276.3515	22509947.5281	23277302.7402	26167550.4002	0.679157388204841	-0.558182150946	3.76587108075581e-05	1	0.428214917444449
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	398689.134008	400736.977256	515886.601272	448296.523748	475852.253306	479710.013078	754993.010508	755496.457777	479487.569283	520347.747522	561362.33106	613502.9096	0.73786466468974	-0.43857186598	0.0111446828528606	0.944444444444444	0.325008369131912
Com_635_neg	DL-Phenylalanine	C9 H11 N O2	165.07871	4.691	Full match	No results	No results	541552.450437	685747.197345	603138.40143	584263.968018	549555.057836	564427.472888	545042.598365	565105.207184	591199.098667	617272.246895	558886.252976	535383.506931	1.03392892061683	0.048137008285	0.469409578510893	0.583333333333333	0.0346518474909344
Com_636_neg	1-linoleoyl-sn-glycero-3-phosphoethanolamine	C23 H44 N O7 P	477.28439	13.877	Full match	Invalid mass	No results	492654.977245	508394.251683	534005.458643	535566.848964	448935.471483	497334.303908	810448.583111	737005.093445	777378.046033	823263.518047	744161.921612	806206.230401	0.64210169576847	-0.639126286073	2.43846321127063e-07	1	0.490464817556406
Com_637_neg	Salicylic acid	C7 H6 O3	138.03136	1.208	Full match	No results	No results	471910.012786	406399.716079	519801.788591	534842.598971	295215.056512	637197.45387	838964.576812	672131.16989	612996.189075	638059.581344	559697.316612	561657.47956	0.737829784646166	-0.438640066096	0.0331278727765207	0.916666666666667	0.356119428571664
Com_639_neg	Vanillin	C8 H8 O3	152.04701	7.826	Full match	Full match	No results	486311.596215	467749.641122	572771.724573	550766.809964	533433.365384	504423.02799	821203.38452	672837.006921	655807.397731	613374.799453	629583.599483	679867.060152	0.764965902083856	-0.386532652953	0.000634460923965317	1	0.294380646518724
Com_63_neg	Isostearic acid	C18 H36 O2	284.27073	15.545	Full match	No results	No results	922794.254934	14605793.401	17302856.1091	1906000.94961	13265228.4771	1800309.63906	25012312.7916	20389576.9725	21764596.0549	22496044.7336	23262788.7659	26151789.0881	0.35809619139623	-1.48158092022	0.0297926421898101	1	1.76487572455601
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	520438.393988	551300.078137	595419.566076	600609.490924	633424.049159	501456.892468	520575.641921	682629.383123	650576.452485	674697.300928	625043.845137	679868.051972	0.887634149172547	-0.17196292274	0.062302329949312	0.861111111111111	0.13075117412821
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	24274.6091513	22229.3857194	24656.5658303	23816.2348131	25363.9848832	22649.2631784	17490.1391753	16812.2693573	15637.8953481	15433.1584264	16564.2233868	16070.3617042	1.45896227270897	0.544942577101	1.10045077574694e-07	1	0.417270109784468
Com_645_neg	4-Oxocyclohexanecarboxylic acid	C7 H10 O3	142.06279	0.621	Full match	Invalid mass	No results	265242.377908	392767.122844	440181.707033	368806.412277	229216.956227	225020.150735	424243.760563	359437.921969	510175.456991	390835.609934	414420.624617	385520.90585	0.773246486433716	-0.370999722042	0.0640773110342459	0.75	0.316353265520366
Com_64_neg	Sulfuric acid	H2 O4 S	97.96724	0.925	Full match	No results	No results	19645515.8015	19209426.9819	18649013.7897	19314085.6133	17441502.392	18503168.6355	27533082.3455	25466416.4178	20692611.0394	20733422.4481	20175878.129	19638513.8711	0.840008766714899	-0.251523710293	0.0326886270316638	0.972222222222222	0.184683011433353
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	585127.773022	626227.479677	594327.282675	643017.656327	593047.329359	612124.562676	642643.189494	626243.69028	646537.926567	632937.345694	650484.539819	637378.927092	0.952465377867921	-0.0702614433166	0.0197146920805699	0.888888888888889	0.0543766726344249
Com_654_neg	(+/-)12(13)-DiHOME	C18 H34 O4	314.24483	12.434	Partial match	Full match	No results	551965.741382	550423.223828	568236.295931	613080.174947	474831.84204	531724.715398	287642.409254	261534.862889	278510.84687	323774.435179	300460.197268	244633.169943	1.93937727133984	0.955593481396	2.64647199450309e-07	1	0.733323364143927
Com_658_neg	2,3-dihydroxy-2,3-dihydrobenzoic acid	C7 H8 O4	156.0418	1.196	Full match	No results	No results	318027.257332	374111.690829	221874.835399	337504.715338	338476.287379	317063.895037	922914.559811	475003.881721	265661.777594	570796.895373	451428.711402	426732.830725	0.612702006850336	-0.706742518146	0.0491173622082048	0.861111111111111	0.478804521585347
Com_65_neg	Hexose	C6 H12 O6	180.06297	1.172	Full match	No results	No results	11408253.1789	13770794.5745	17011555.6857	10700602.6206	14997473.3936	10489589.1186	29598720.7012	22469057.3592	22041284.4935	13986492.8334	22346253.5324	28496361.4997	0.564123367504457	-0.825917396405	0.00242546531461697	0.944444444444444	0.620980804229572
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	627567.599705	442411.678203	568748.275748	560896.817725	442307.71128	526846.489404	92234.0430459	75176.4851921	68077.9757663	81397.761115	71719.6065103	81141.0959808	6.74571373644956	2.75397109693	4.86175742050111e-10	1	2.10565692377416
Com_669_neg	Pyrophosphoric Acid	H4 O7 P2	177.94283	0.973	Full match	No results	No results	237570.316104	207125.219057	216561.23147	251347.558721	219372.898001	258282.132675	895023.485978	625715.094415	562713.342909	517112.695087	498997.875617	468645.009946	0.389624021161383	-1.35984546946	7.41921837273017e-05	1	1.01826836678523
Com_670_neg	Decanoic acid	C10 H20 O2	172.14599	12.161	Partial match	Full match	No results	474603.357286	451201.469226	502953.952866	464050.779552	473324.378711	484177.483547	670315.662386	485756.54597	518330.812714	499153.444041	545934.629818	536127.888598	0.875505222082251	-0.191812311032	0.0408344047022549	0.944444444444444	0.141501649212078
Com_674_neg	Flucloronide	C24 H29 Cl2 F O5	486.13588	7.076	Full match	Invalid mass	No results	532077.086557	538271.337593	544100.747496	562378.793909	528202.020902	554803.739541	523016.363264	396555.251446	457582.525694	529963.364048	550698.040431	538460.869653	1.08796161468394	0.121627656513	0.144449630119507	0.777777777777778	0.100377084478716
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	529773.167802	577330.215544	576658.565139	523448.192719	503819.689038	549767.360106	714448.596041	734173.895816	658251.100866	679156.743618	676516.303849	689972.786631	0.78525754010604	-0.34876220407	9.89284693208993e-06	1	0.267798963335548
Com_677_neg	risarestat	C16 H21 N O4 S	323.12069	1.102	Full match	No results	No results	441184.827302	426981.698586	376991.815871	452489.718839	395758.919725	396786.684151	671639.260883	721845.968991	472165.358053	564095.455137	693822.903725	713842.832222	0.648925319428656	-0.623875637448	0.000888218968093509	1	0.467721842062906
Com_681_neg	Myristoleic acid	C14 H26 O2	226.19267	13.542	Full match	No results	No results	578202.555041	584431.064385	633080.262795	598160.139015	495130.310372	546877.235595	315446.062967	237667.535374	311248.059426	272207.338074	204008.551859	258642.163546	2.14847374819186	1.10331214919	1.26750358588117e-05	1	0.85435387949567
Com_682_neg	trehalose 6-phosphate	C12 H23 O14 P	422.08146	0.964	Full match	No results	No results	422723.201285	406361.001531	466928.064812	424725.660574	426071.722808	413639.040854	862738.330661	610998.524938	521399.355545	639649.583069	732574.871652	697434.599761	0.629908402402569	-0.666786039302	0.000932240365408577	1	0.498319398740591
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	379954.069117	477505.602528	517485.589139	415827.778988	187557.44185	449014.825184	600343.323616	713108.006951	525888.744788	623027.927711	640870.757137	722488.279476	0.634479481058238	-0.656354586541	0.0199191948047045	1	0.550061382805619
Com_68_neg	L-Proline	C5 H9 N O2	115.0631	1.339	Full match	No results	No results	6086681.33625	6021380.64141	6286679.24092	6439399.95432	2863042.55887	6047469.76264	4270790.8633	14946835.0509	6897235.53001	27212392.9682	7532433.64093	7714585.47864	0.492089113837611	-1.02300849386	0.105440650696355	0.861111111111111	0.611206074591559
Com_690_neg	Clotiapine	C18 H18 Cl N3 S	343.09157	6.278	Full match	Invalid mass	No results	382365.31671	373109.331941	430628.032362	360339.210224	302146.152762	582100.471333	307548.645585	277545.033912	277462.178369	327288.545007	378179.098925	430745.391235	1.21609282784244	0.282253358022	0.135248698254587	0.722222222222222	0.209517195852067
Com_692_neg	Sulfaphenazole	C15 H14 N4 O2 S	314.08487	12.897	Full match	Invalid mass	No results	63303.6873814	85548.4926976	84133.6633184	155697.621353	73509.8553676	59041.8663126	47815.7160234	76796.2190172	84714.6735687	91844.9485781	94028.9825074	65934.6781592	1.13033046761488	0.176744625993	0.612581438614979	0.527777777777778	0.101936803465842
Com_694_neg	ACETYLSULFAPHENAZOLE	C17 H16 N4 O3 S	356.0945	0.969	Full match	No results	No results	467969.916315	538101.612978	421662.024931	475398.819114	454914.660392	469142.981514	793032.360366	718137.267824	651735.945476	729805.450735	635237.933216	644474.805885	0.67758937622172	-0.561516839746	1.20453027776236e-05	1	0.42952854841429
Com_698_neg	2-methylcitric acid	C7 H10 O7	206.04193	0.994	Full match	No results	No results	531649.37338	435217.302725	480009.451958	405802.19105	416870.082192	463126.935159	518984.240674	588089.282925	481522.096779	521083.752146	447965.658714	577394.760343	0.871655710336586	-0.198169688179	0.0424698092222372	0.833333333333333	0.151641658689251
Com_704_neg	N-(1-Carboxy-2-cyanoethyl)glutamine	C9 H13 N3 O5	243.08642	1.02	Full match	No results	No results	315651.849775	284196.027298	391170.99334	269770.774191	272223.997053	292944.096302	750010.735223	686824.023908	684948.807293	717309.253682	743376.790257	610564.175	0.435474129574876	-1.19934108041	1.68640342912715e-06	1	0.925473067949539
Com_707_neg	8-Iso-15-keto-prostaglandin-F2β	C20 H32 O5	352.22164	10.827	No match	Invalid mass	No results	411987.476785	503458.173306	517957.064052	485927.472155	444730.483838	485537.755604	488461.889018	516385.38057	504773.120219	502880.655815	468644.947787	604515.308682	0.9234968283165	-0.114821088504	0.143060055151554	0.722222222222222	0.0877114977651801
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	14825025.2486	14137687.7137	14921644.9134	14622218.7692	14043827.2266	3212084.85708	27247731.3366	24580025.8822	24162484.5671	24927075.8122	25563806.8748	24555791.1953	0.501615703640401	-0.995345580859	0.0241989920915364	1	0.886106070611676
Com_711_neg	4-quinolone	C9 H7 N O	145.05247	8.916	Full match	No results	No results	373646.553031	393204.083731	420882.657086	607450.986408	416218.41383	416936.26028	260090.94701	270644.693785	271040.040344	283674.181509	289057.271509	349116.289721	1.52489164277686	0.6087067299	0.000955418552180254	1	0.456667136230609
Com_712_neg	2-Deoxypentose	C5 H10 O4	134.05752	1.084	Full match	No results	No results	371511.666294	447237.94447	504419.697925	491346.847809	406114.942517	456105.77749	728559.411292	628456.503166	704524.109054	518268.868984	333554.370447	537972.232228	0.775565539846881	-0.366679392263	0.116260418317203	0.833333333333333	0.256423134101291
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	15038657.3955	14701202.0953	14995374.9957	14768826.8156	14169578.9903	3538951.6323	27810918.8068	24784619.0508	24762972.1185	25446739.5497	25982965.9205	24976219.3129	0.502148575810898	-0.99381380268	0.0207835920987122	1	0.873754794174411
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	428284.475128	485205.002127	347959.187962	385093.660974	426314.433038	399001.371989	72102.8328371	63809.6394221	59489.5559222	61637.6854712	62222.2615574	59641.5973858	6.52371291799585	2.70569329632	2.22821402201049e-10	1	2.0689917523289
Com_72_neg	4-Chloro-7-methoxyquinoline	C10 H8 Cl N O	193.02994	0.934	Full match	No results	No results	15341926.4041	16745828.1128	14736819.6437	15782676.5745	14813513.3639	15708079.191	19202745.6473	24688527.9594	20156501.9662	20543796.7273	21843067.1701	17363417.3439	0.752264176729128	-0.410688704889	0.00132107289867128	1	0.309046783021215
Com_733_neg	tert-Butyl (2-oxooxetan-3-yl)carbamate	C8 H13 N O4	187.08383	1.063	Full match	No results	No results	58378.1757152	194546.380217	304984.030567	373569.52465	171149.405031	352315.317727	534983.75593	120656.222687	259392.102658	409572.281172	470773.506662	415164.553003	0.658183629209484	-0.60343795167	0.222360462761919	0.777777777777778	0.525611985644195
Com_736_neg	Lactobionic acid	C12 H22 O12	358.11008	0.995	Full match	No results	No results	367861.545034	256108.124613	223504.264552	236853.948611	255468.441843	228168.605747	434498.036399	533146.872657	522410.557317	642883.777136	526518.577216	587781.473215	0.482860913061177	-1.05032041087	2.18347620668761e-05	1	0.813909133910967
Com_737_neg	Vanillyl mandelic acid	C9 H10 O5	198.05236	1.169	Full match	No results	No results	214141.695411	264257.074062	277892.062963	251979.749163	205932.459538	245995.663956	376183.83255	648177.808014	368337.70749	431931.006468	383647.165382	375680.122223	0.565101641484738	-0.82341771501	0.000684091404837748	1	0.612771978787035
Com_73_neg	THREONIC ACID, L-	C4 H8 O5	136.03679	0.985	Full match	No results	No results	12621742.1115	16631231.4236	10072979.1547	11739418.2179	16129872.0838	12539509.5804	23356201.3892	21212798.8669	19448472.2943	22038209.417	21650975.7453	19185989.2699	0.628363852972769	-0.670327903811	0.000980096757120772	1	0.527990379342945
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	282265.395188	244681.737219	302636.120643	253466.492102	229916.856662	269782.466398	325292.897581	262824.13667	288335.043692	289316.092957	271175.637312	361863.020892	0.879888291840864	-0.184607720043	0.0773518377904767	0.805555555555556	0.13929265374431
Com_741_neg	Glu-Glu	C10 H16 N2 O7	276.09468	1.01	Full match	No results	No results	248385.50541	131689.102719	185716.11966	197644.671573	227923.159976	254222.95604	741434.674388	591958.646629	596238.443245	471497.788527	628094.939573	500063.363201	0.352927153112395	-1.50255766405	1.32371421637006e-05	1	1.16452576804023
Com_743_neg	myrothenone B	C7 H9 N O2	139.06309	0.624	Full match	Invalid mass	No results	368203.444523	339116.856413	421767.911592	430646.348767	221232.662902	401619.644865	571346.072224	510479.901952	465929.553167	509744.800305	412563.101265	479227.674772	0.740037789533546	-0.43432915201	0.0241703318282486	0.944444444444444	0.352952962442411
Com_744_neg	(+)-cucurbic acid	C12 H20 O3	212.14061	10.828	Full match	No results	No results	377460.347144	404395.270609	387583.242072	405694.171631	399139.888584	298505.687882	483570.066197	465068.48772	456628.173363	458079.839165	453047.013932	473420.551169	0.814670261442299	-0.295711849582	0.00640528350182029	1	0.232388770893727
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	476892.997359	462919.033637	425681.982192	463286.279945	493611.275514	480260.905117	629665.771952	604930.688802	581611.60519	615786.225685	512899.288678	590659.38706	0.792705554020081	-0.335143010344	0.000131193923393351	1	0.255685546119354
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	225358.121563	229097.299851	296506.530137	194491.342094	212070.887521	245834.577696	435462.55483	397463.806782	469622.72824	584898.019534	599181.878535	610524.49599	0.453112435709798	-1.1420590086	1.3364313261952e-05	1	0.869502209650435
Com_748_neg	Hymexazol O-glucoside	C10 H15 N O7	261.0839	1.053	Full match	No results	No results	327061.432484	249159.551972	422406.678822	228028.715774	202847.228257	332883.762303	672021.199293	498902.214472	562483.032247	475586.292742	631229.392671	596549.350137	0.512803187254976	-0.963522866038	0.000788045233097435	1	0.765339820589668
Com_751_neg	flurofamide	C7 H9 F N3 O2 P	217.04271	0.261	Full match	No results	No results	501946.285978	425696.480761	496573.206417	456286.401815	403615.500709	413011.156945	581979.154598	463331.372601	526402.210073	555124.016097	574069.821401	477853.144239	0.848484714492937	-0.23703942513	0.0133951480627034	0.888888888888889	0.181584569070744
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	214925.158239	214849.218438	186601.69325	179271.935462	166386.810259	148530.425034	603369.018938	608236.102989	456381.994749	437746.194202	447326.536825	405933.405359	0.375318612008586	-1.4138122598	1.25877095250722e-06	1	1.07831121726821
Com_758_neg	Ricinoleic Acid	C18 H34 O3	298.25012	14.091	Full match	No results	No results	506401.930043	456861.560003	477049.148875	489326.506159	476155.356129	431592.776984	364668.107254	327859.517027	338227.69036	333919.381673	311779.022381	379022.62297	1.38040376368167	0.465090312411	8.18156169817728e-06	1	0.357218075024278
Com_764_neg	Codeine-6-glucuronide	C24 H29 N O9	475.18309	8.902	Full match	Invalid mass	No results	440148.929064	420196.901108	378641.13472	495006.163327	428512.037487	466647.689412	499841.08101	446356.774555	443578.432581	431711.46381	400007.259666	436621.855978	0.989103559427712	-0.0158065154084	0.802305035856088	0.583333333333333	0.0182335102400667
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	433915.631905	405704.882118	451437.146416	416404.412779	424432.610539	436083.7921	684994.299205	597914.86868	561398.931122	496786.369222	543392.761583	531828.952235	0.751680564390357	-0.411808393194	0.00102411458130479	1	0.310538931871819
Com_76_neg	D-α-Hydroxyglutaric acid	C5 H8 O5	148.0369	0.939	Full match	Full match	No results	17622688.1476	19106572.9919	19133921.3236	19294133.4647	17207886.0848	18878476.4064	11473193.3761	10449103.7689	9358015.96462	9524130.84131	9444760.52914	7465573.53623	1.92747303624008	0.946710678166	3.31299890020837e-05	1	0.7333677356674
Com_770_neg	Proximadiol	C15 H28 O2	240.20824	14.031	Full match	Invalid mass	No results	330385.608062	381915.452943	365569.105581	312203.152085	325822.450503	359084.905588	488575.622916	456117.79541	441945.147629	490179.069084	518071.243262	575270.620487	0.698609174224049	-0.517442506376	3.68108781809887e-05	1	0.395070276266766
Com_776_neg	(R)-3-Hydroxy myristic acid	C14 H28 O3	244.20302	13.178	Partial match	Full match	No results	390235.168352	406797.387777	434877.032316	395412.586862	380870.953024	449944.885806	460264.950144	382905.695276	412609.234258	395391.659936	428430.468074	417078.479063	0.984562512977319	-0.0224452845968	0.684878190173297	0.583333333333333	0.0173063150086201
Com_783_neg	3,14-Dihydroxycard-20(22)-enolide	C23 H34 O4	374.24677	10.823	Full match	No results	No results	356833.482168	407897.253067	347963.191109	404127.274795	404009.827907	347503.390405	282729.902082	309352.33934	324936.192608	325953.716733	321200.384095	352150.195975	1.18369123475615	0.243292803788	0.00341871447963582	0.944444444444444	0.185805722419542
Com_785_neg	Methyl (9E)-9-octadecenoate	C19 H36 O2	296.27064	15.23	Full match	No results	No results	403743.604676	374168.388388	479622.085124	394953.03804	432154.080977	463030.892356	100478.702103	84523.8444526	93602.7254276	100552.178942	89620.6937687	85555.1177878	4.59592137436477	2.200354117	8.67824062934209e-11	1	1.68378151758121
Com_786_neg	methyl farnesoate	C16 H26 O2	250.19246	13.444	Full match	No results	No results	431627.185368	462299.294031	455364.547413	440452.556469	355317.977472	433471.623151	520071.130915	497513.999057	545968.400094	542147.366005	504630.809207	555251.109395	0.814552433110286	-0.295920526212	0.00181056329752613	1	0.229815816019501
Com_789_neg	2-[(beta-D-Mannopyranosyloxy)methyl]acrylonitrile	C10 H15 N O6	245.08891	1.103	Full match	No results	No results	326994.246165	344338.216641	313957.33538	342941.298055	349059.531307	272165.377312	554058.314105	536870.528733	363677.426908	380505.227044	466140.978827	440671.351673	0.710981094900349	-0.492116896022	0.00354390233020179	1	0.367624088623407
Com_78_neg	Scopoletin 东莨菪内酯	C10 H8 O4	192.04182	8.431	Full match	Invalid mass	Full match	19274497.7992	18870302.0401	18172259.2299	19513715.5503	17415390.1271	18541473.0162	22645736.5142	21669920.08	20701150.7496	23073727.6033	21420268.8787	21614632.2539	0.852524430842341	-0.230186916762	4.65358689632113e-05	1	0.176393519592275
Com_791_neg	10-Undecenoic acid	C11 H20 O2	184.14555	10.823	Full match	No results	No results	407286.267718	341943.041934	376245.669447	334771.147882	360926.617716	343798.864126	450261.224553	418191.834032	408901.219035	331376.924609	400049.448801	418783.232072	0.891828892287089	-0.165161155962	0.0584254053800508	0.805555555555556	0.12434004924852
Com_792_neg	Methyl anthranilate	C8 H9 N O2	151.06301	0.618	Full match	No results	No results	300491.976556	291262.621508	314033.633004	328036.445672	188463.974886	305234.723011	333007.891944	321416.098836	312362.947283	361189.413786	346633.48407	392291.503224	0.835803500593446	-0.258764293779	0.0723295182184129	0.916666666666667	0.213088744594151
Com_805_neg	32 861 RP	C10 H10 N2 O4	222.06352	5.244	Full match	Invalid mass	No results	371392.125055	400478.614198	379028.409608	434195.541065	342984.930662	373715.046854	367244.138084	330872.871506	294596.243127	314034.247452	306176.051843	318777.201256	1.19158967223463	0.252887524604	0.00300719100547524	0.972222222222222	0.193691736231006
Com_808_neg	P-DMEA	C4 H12 N O4 P	169.04987	1.011	Full match	No results	No results	384821.875901	334738.481456	296060.038556	406574.664251	258592.466158	315675.436505	481380.754457	339490.188218	534610.773747	517670.751235	381985.30067	466631.472463	0.733516615922782	-0.447098448092	0.0117711125043852	0.888888888888889	0.341012914985731
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	16370112.0541	18157573.8177	17695145.7677	18597307.2515	15243938.8887	17749056.4366	15636253.8135	14432349.4984	13906298.923	14947225.0992	16371024.7568	18537450.5771	1.10638886743189	0.145858545168	0.0774418875852481	0.777777777777778	0.114360643108758
Com_81_neg	Corchorifatty acid F	C18 H32 O5	328.22422	10.421	Partial match	Full match	No results	18968207.0098	17154405.2666	17310110.7133	17878801.9261	16429837.462	17094684.0025	21309940.6979	19109633.9884	18505473.075	19016976.1193	19049959.5483	18845021.2117	0.905030708499137	-0.143961349932	0.00590027561377248	0.944444444444444	0.110190505950224
Com_825_neg	hydroprene	C17 H30 O2	266.22359	14.126	Full match	No results	No results	345112.852487	313711.719843	346796.078992	347204.64208	318154.572089	322381.382645	425231.729351	443734.916159	490756.167195	516173.702117	463635.738021	482938.4532	0.706246921843387	-0.501755420403	4.43496598838787e-06	1	0.383139815959175
Com_828_neg	1-Caffeoyl-beta-D-glucose	C15 H18 O9	342.09448	1.451	Full match	Invalid mass	No results	268366.511766	177196.826765	264111.129776	339126.668687	277671.390807	288968.5732	200497.402851	316397.890532	341442.947933	349780.107969	323986.434416	339333.606388	0.863208273142336	-0.212219402948	0.256363660009007	0.805555555555556	0.164926299456987
Com_829_neg	4-(Trifluoromethoxy)aniline	C7 H6 F3 N O	177.03946	1.053	Full match	No results	No results	264373.87985	281363.314415	296451.762666	315888.163047	220734.426201	231714.086935	457300.97564	410212.697884	459399.431234	439806.328903	470544.351011	498164.161556	0.588765511200843	-0.764234931435	5.87175216805558e-05	1	0.592366152342634
Com_82_neg	.beta.-Alanine	C3 H7 N O2	89.04754	1.033	Full match	No results	No results	7724301.91151	8367810.03929	8287453.35979	8549027.29361	8339171.72795	7752171.04113	21223922.4343	19601272.37	18907462.5196	21114362.3647	20719185.5993	21402453.9012	0.398637634146255	-1.3268501779	1.7560895365896e-11	1	1.01602231723649
Com_830_neg	D-Xylonic acid	C5 H10 O6	166.04773	9.586	Full match	No results	No results	149001.640311	160118.027525	135487.834453	253431.359143	153064.593947	142413.891604	229208.928428	217249.784734	212341.970336	211396.103183	196448.022762	202183.197058	0.783019717323852	-0.352879458218	0.0338842470957772	0.833333333333333	0.296243416050121
Com_836_neg	D-Xylulosonic acid	C5 H8 O6	164.03154	1.145	Full match	No results	No results	186199.788122	194823.416424	198902.556538	214497.118783	204610.167412	220814.868886	388485.013227	278877.626923	204618.225631	224627.433276	222016.678605	133154.56649	0.840243218110313	-0.251121101791	0.434183015354134	0.777777777777778	0.14248957102294
Com_841_neg	Oosporein	C14 H10 O8	306.03868	0.96	Full match	No results	No results	293100.617808	310437.430647	297250.770695	296622.88062	390651.361793	332744.322634	345778.089166	311490.266078	310453.07934	360971.603265	306774.577858	303742.15327	0.990510369185223	-0.0137560168006	0.820850049537536	0.666666666666667	0.0177832260506959
Com_846_neg	10-HDA	C10 H18 O3	186.1251	13.249	Full match	Full match	No results	234602.997023	234897.15943	240882.657696	237459.738124	215588.203083	237310.049674	25228.1838201	15772.149316	19943.0128592	15804.4609541	15822.7367378	17487.6729523	12.7272715095701	3.66985126028	1.84030843324091e-07	1	2.82740234146448
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	263318.053445	294012.659194	264296.279476	272159.126755	297557.633329	280803.405527	303238.345773	281241.814294	269718.059495	324937.790784	307137.492896	381178.770578	0.895416274444064	-0.159369555017	0.094487079316439	0.833333333333333	0.116347560463044
Com_850_neg	noradrenaline	C8 H11 N O3	169.07343	1.075	Full match	No results	No results	224638.029795	217453.378939	199117.503239	300336.654973	297754.496582	391579.60435	282117.269808	380820.206895	363822.063082	418612.051962	393243.51247	333050.226143	0.750981122679546	-0.41315145154	0.0343081700365732	0.833333333333333	0.338763518810827
Com_851_neg	Tyrosol	C8 H10 O2	138.06777	9.547	Full match	No results	No results	15202.6600335	14317.3991788	12993.7252305	16208.3499303	10974.0862244	11953.7907415	28635.1258408	18474.8504098	17799.5953759	15426.7478803	17840.5696419	13310.5266255	0.732369754666922	-0.449355882798	0.0431934252506922	0.888888888888889	0.322559957079806
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	356204.037438	301950.504016	368165.329413	371057.815204	327332.362895	357280.78578	367608.612288	327545.338282	362887.173727	371967.598494	284573.441312	370743.774178	0.998400679973439	-0.00230917812112	0.995000247803141	0.583333333333333	0.00643729508682104
Com_856_neg	Succinyl proline	C9 H13 N O5	215.07847	1.078	Full match	No results	No results	229957.151784	139390.917406	231404.058992	180209.874894	203222.188495	185147.630076	332715.664727	329697.576331	479470.566991	329039.745171	475033.225427	317138.738828	0.516695743780031	-0.952613095105	0.000147045536097945	1	0.727276044062958
Com_857_neg	Tricine	C6 H13 N O5	179.07872	1.014	Full match	No results	No results	316789.410473	267841.372778	224793.661621	321750.592137	195128.644367	240630.649356	444734.310339	320034.071306	415151.96816	481790.989517	389988.689555	365523.479248	0.648237254629153	-0.625406159199	0.0016074942042291	0.972222222222222	0.487237662913607
Com_85_neg	Aminocaproic acid	C6 H13 N O2	131.09436	1.538	Full match	No results	No results	3072057.07802	733360.740861	2250172.59942	3017812.07054	2798381.91438	1310289.80076	12682027.6971	15003667.5172	15044293.1282	16210621.3859	19086012.0609	17003375.7617	0.138714874710026	-2.84980559548	0.000201228667857919	1	2.30225462546892
Com_861_neg	Ethyl 1H-pyrazole-3-carboxylate	C6 H8 N2 O2	140.05804	1.017	Full match	No results	No results	175582.52553	252014.671999	170316.074325	99333.894553	207073.387813	198239.04502	418744.508176	419213.801032	409071.224197	479201.732564	373667.63595	416610.907914	0.43813045946885	-1.19056757848	0.000826091001917486	1	0.950512452537095
Com_864_neg	Estradiol valerate	C23 H32 O3	356.23615	10.825	Full match	No results	No results	295417.685011	345632.560141	307887.206676	322770.481012	321770.85161	312461.83033	247109.566482	270949.954031	276128.808127	262942.493459	286197.724708	281235.757593	1.17320109128208	0.230450318167	0.000393647239651762	1	0.176515746116335
Com_866_neg	1-(2-Chlorobenzyl)-4-(2-chlorophenyl)piperazine	C17 H18 Cl2 N2	320.08462	0.895	Full match	No results	No results	350729.967754	364371.136448	332989.104946	319408.282611	286688.331004	328805.835586	534028.491242	480853.461879	427141.016877	465995.091221	437924.364326	399503.323188	0.7222844083749	-0.469361066974	0.0001462574491019	1	0.357849810786507
Com_867_neg	Retinyl propionate	C23 H34 O2	342.25693	13.249	Full match	No results	No results	235688.036794	240749.778868	252056.216479	245774.323793	214187.562355	265582.52358	31822.2826044	30483.3031587	34338.5753502	37019.8350815	33859.1233519	42072.0391862	6.93736654348	2.79438811299	2.08098964675104e-10	1	2.14431436460025
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	330923.472361	312412.026248	341755.975901	290466.613042	287089.766007	320622.04455	494769.598428	473440.874418	430658.192855	458720.229271	393374.156508	436311.489089	0.700810382295453	-0.512903946696	1.14761144592708e-05	1	0.392148932272877
Com_873_neg	Benzyl formate	C8 H8 O2	136.05212	9.105	Full match	No results	No results	362114.505834	344056.033255	346802.821488	397167.237667	274180.734555	382043.265775	212933.06118	176319.785905	149615.401843	156194.248488	145435.790175	147655.724912	2.13161569140277	1.09194735832	3.02488747954367e-06	1	0.839534376004316
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	342226.170921	333588.995516	357847.098615	372328.597688	292827.885808	339465.450602	438426.356553	393658.704047	422814.997026	382374.96437	387801.869539	451424.287752	0.823049961049013	-0.280948086634	0.00130236517875499	1	0.216001739198372
Com_876_neg	14(Z)-Eicosenoic acid	C20 H38 O2	310.2862	15.476	Partial match	Full match	No results	170754.2839	195086.716545	183032.967628	196463.039875	165804.647948	180647.966338	334207.754753	347685.251619	412507.396483	450401.991901	382351.954452	455312.625953	0.458260128520867	-1.12576132715	1.96732550739759e-06	1	0.856735892609296
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	264256.863956	288625.710896	244249.378157	243709.052598	366365.745994	309364.696018	277540.05732	243323.553446	232637.184515	270813.618622	228837.032048	247487.104769	1.1438940088507	0.193953380797	0.119632666911482	0.777777777777778	0.140285558944945
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	297060.338702	276907.21127	199008.143958	293526.467699	235983.269157	301532.696706	321846.279283	189090.144099	191291.868622	108915.530867	190975.281385	170757.966029	1.3675927069682	0.451638634371	0.0580899807252252	0.833333333333333	0.390088258861702
Com_882_neg	4-benzoxazol-2-ylphenylamine	C13 H10 N2 O	210.07872	10.442	Full match	Invalid mass	No results	318765.138053	329761.841117	311811.184338	334642.307244	303612.542691	329812.876443	434834.481774	405102.520962	388076.233526	427420.50304	412078.922261	409675.806885	0.778465552560148	-0.361294894055	6.39713282601596e-07	1	0.276647880869434
Com_884_neg	Dibutyl sebacate	C18 H34 O4	314.24484	12.306	Full match	No results	No results	191585.349635	360049.477656	187884.795138	351146.562248	169273.138472	182620.196818	324366.394935	304851.443469	331600.254565	332402.533896	307245.720359	395027.620384	0.722908484507321	-0.468115071921	0.0454664399228603	0.722222222222222	0.412868381521705
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	334587.760172	368559.745107	223350.815928	271312.855416	309061.628742	323846.078544	442506.887084	386078.65371	340941.827737	388445.467736	394713.576611	329044.887426	0.80233763005534	-0.317718632889	0.026870074616659	0.916666666666667	0.252020854469356
Com_897_neg	2-O-ETHYL ASCORBIC ACID	C8 H12 O6	204.06256	0.966	Full match	No results	No results	91912.774983	134596.19895	79036.8044844	136250.795055	347731.417554	136603.683028	206649.119215	231498.498102	141984.129276	166291.506656	163333.26086	188041.636718	0.843626556809848	-0.245323583949	0.248534865455903	0.833333333333333	0.319496101206723
Com_898_neg	Chlorogenic acid	C16 H18 O9	354.09417	5.333	Full match	No results	No results	270108.492238	324382.680818	250490.464641	256100.712994	253670.420977	300659.789832	267230.831668	351135.073197	314455.53782	316971.912268	297376.011342	334720.882243	0.879654147092825	-0.184991682898	0.0506416166630005	0.805555555555556	0.143092575332305
Com_899_neg	4-Nitrophenyl hexanoate	C12 H15 N O4	237.09936	7.105	Full match	No results	No results	304482.038497	329860.148961	322876.954536	346469.910558	338683.887964	354954.358491	7138.68785649	10200.987513	8856.11759772	8265.33469228	5902.37944456	6629.85351616	42.5023295343561	5.4094700118	1.72701342281302e-08	1	4.160693191498
Com_900_neg	Dinoterb	C10 H12 N2 O5	240.0739	11.025	Full match	Full match	No results	258662.872907	263953.650955	304615.334116	289377.641682	259430.988689	280889.729628	400205.60055	337916.364113	357002.845278	348404.260739	361484.785475	332990.390422	0.774989208103673	-0.367751874209	5.60644133764697e-05	1	0.281840018129141
Com_906_neg	hexamidine	C20 H26 N4 O2	354.20673	13.638	Full match	No results	No results	230009.875862	211645.885284	215113.681536	204119.596736	186120.291101	213199.149082	328230.212465	246200.044418	236202.045008	232669.467448	251542.156981	279687.697696	0.800370383407551	-0.321260311579	0.00758713338060922	1	0.240177803348995
Com_90_neg	D-(-)-Lyxose	C5 H10 O5	150.05233	1.007	Not the top hit	Full match	No results	6683311.47999	10913519.3717	6868058.31483	8414227.89374	9984912.74685	7603215.34541	19528058.3062	15748289.7034	15288064.7628	15412725.0511	17351100.5958	16971272.9473	0.503165413917717	-0.990895335795	0.000102424894854271	1	0.773914936011769
Com_912_neg	1-Hydroxyhexane-1,2,6-tricarboxylate	C9 H14 O7	234.07306	1.174	Full match	No results	No results	264883.370358	312020.506237	192200.045172	247693.017939	313218.094902	236381.152928	430283.798599	426859.877171	338285.991202	333898.494269	287278.45823	312441.837768	0.73572594471022	-0.442759627296	0.0123512192563068	0.916666666666667	0.342829982562689
Com_915_neg	N-Acetyl-L-aspartic acid	C6 H9 N O5	175.04751	0.948	Full match	No results	No results	175315.147161	225126.053079	249732.092458	270340.542909	256462.822879	254944.164425	244982.458329	238948.214763	279038.594263	224773.588591	201851.846736	241769.641777	1.00038877484559	0.000560774541299	0.953466958429372	0.611111111111111	0.0292573919168225
Com_91_neg	D-Gluconic acid	C6 H12 O7	196.05777	1.003	Full match	No results	No results	4676904.73711	8642494.88559	6440726.25898	2376600.87662	7939525.3099	5680657.36406	20076355.5795	13940144.2707	14426012.5095	12888029.994	12514613.6137	13094172.9154	0.411285777009651	-1.28178691314	0.0029207216677386	1	1.0541626544091
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	271406.913513	297117.941178	298831.73654	286959.132512	290469.073276	309870.881711	192028.469811	125572.320795	146519.344971	219803.505722	233721.831281	204218.635731	1.56405367257153	0.645290021484	0.00481790588054835	1	0.519905444270173
Com_92_neg	DL-β-Leucine	C6 H13 N O2	131.09438	1.795	Not the top hit	Full match	No results	10722734.8033	10618060.7651	10005528.1156	11988807.526	11019493.7987	10859253.2029	14270292.1609	12355179.0602	15962522.4023	12899196.9691	12687701.0175	16764569.2042	0.767768921376267	-0.381255932571	0.00277756468942981	1	0.286123788983748
Com_933_neg	4-Methylbenzaldehyde	C8 H8 O	120.05724	0.602	Full match	Invalid mass	No results	199954.517217	178038.132372	195470.577116	216180.751774	172597.790514	179261.177666	327622.340117	247356.01864	304674.819754	180376.797531	244386.906145	212505.908675	0.752512226420129	-0.41021307268	0.0306147483621707	0.888888888888889	0.29619117157491
Com_935_neg	Formylkynurenine	C11 H12 N2 O4	236.07896	6.177	Full match	No results	No results	267287.050386	264507.938288	268030.419807	272003.478555	245775.343292	285320.190492	238823.618087	216113.055339	214567.634456	230782.935868	218928.780679	222545.816117	1.194641532038	0.25657778345	5.19087868758841e-05	1	0.196264679360925
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	7415249.89867	7680026.83973	7683955.53129	7636935.09033	7544584.68651	7316146.40369	18105400.1234	16004671.3109	15923667.1413	16793083.5386	16889824.9167	15971424.8304	0.454185717557217	-1.13864575549	8.50596459709358e-09	1	0.871198623958379
Com_942_neg	fenalamide	C19 H30 N2 O3	334.22658	13.253	Full match	No results	No results	182574.665854	147255.735513	161720.9131	162011.981776	184460.466751	163378.834701	4756.65842914	5697.43624898	6277.2326895	5288.01354441	3778.78892327	3465.83083892	34.2196536156906	5.09675325128	1.9053552519373e-08	1	3.92506988855876
Com_944_neg	L-(-)-methionine	C5 H11 N O2 S	149.05075	1.227	Full match	No results	No results	236960.405795	206010.403537	214144.241002	239392.936702	242999.969644	236622.29137	360002.663824	396034.634721	382668.84289	381298.413565	360198.778026	367885.942353	0.612133273852304	-0.708082303745	3.89094373904665e-07	1	0.5438211218995
Com_951_neg	3-phosphoglyceric acid	C3 H7 O7 P	185.99255	0.912	Full match	No results	No results	150178.727607	176281.395025	147532.417759	187463.761551	147654.527385	157216.943488	122474.863922	69587.33079	78223.4969756	75529.8560756	72960.35416	70291.2662216	1.97585901437754	0.982480008403	0.000160496154880116	1	0.771527359716034
Com_952_neg	Acetylcarnitine	C9 H17 N O4	203.11528	6.457	Full match	No results	No results	278024.341467	286348.449361	292669.04176	333824.071225	300909.591722	308454.294788	16097.2520674	9973.86431628	10749.6068224	11911.0742489	10719.2085204	9238.69311331	26.2081478621503	4.71194349646	1.5132981171894e-08	1	3.62574806884729
Com_95_neg	Phenylacetaldehyde	C8 H8 O	120.05726	10.307	Not the top hit	Full match	No results	1989549.74149	12733905.6334	11402829.6611	11747667.6777	10736682.1016	11669812.6985	576881.325764	537949.080148	511491.288575	545075.361974	559880.753389	479822.879342	18.7725186309739	4.23055031845	0.000210150469254599	1	3.08047797689015
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	184691.130811	199913.022684	183623.259516	139717.884802	156194.585792	161598.715237	331341.177296	293920.597011	293423.784872	259581.208861	398054.68256	355081.469071	0.531084730376574	-0.912986044889	2.05321405531463e-05	1	0.696472746757303
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	266737.45672	227679.254106	268350.63646	259509.116954	239482.347804	238512.985695	268371.457376	286767.877259	285220.037196	287683.925916	263604.386164	250462.31286	0.913624422656882	-0.130326878102	0.0317014697879797	0.861111111111111	0.100513423776164
Com_971_neg	Methyl undecenate	C12 H22 O2	198.16151	12.712	Full match	No results	No results	304705.178427	287534.636459	301364.805546	323629.077488	262419.713947	260875.30623	116992.901846	97606.5869795	98097.2421605	85395.5795658	113114.745228	84772.8150002	2.92044883297661	1.54619010861	1.0076635423328e-07	1	1.18937443997525
Com_972_neg	sultiame	C10 H14 N2 O4 S2	290.03911	0.938	Full match	No results	No results	131854.918932	125502.225725	124557.759699	134388.968483	124691.306125	96631.8944544	409555.530863	216349.995466	201584.07055	377228.846679	343374.585863	357393.005933	0.387107047615473	-1.36919552152	0.000319622653007929	1	1.0152378822382
Com_973_neg	2-METHYLTHIOETHANOL	C3 H8 O S	92.02924	12.891	Full match	No results	No results	37500.940748	33672.7731286	36856.7449166	74634.7171125	33324.8163419	32585.0461872	42452.6368348	42997.050404	38916.0594402	46932.4801226	34289.321242	37517.5126789	1.02250046829977	0.0321015039138	0.881135391901653	0.777777777777778	0.0319315987175227
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	287714.414957	274110.577501	212290.765238	234677.990505	232637.753152	232911.85737	328696.695352	285026.868776	271326.66136	270053.632568	300066.794035	309483.777078	0.835485596699683	-0.259313137635	0.0106790674473273	0.861111111111111	0.202039202377062
Com_97_neg	N-glycoloyl-D-mannosaminolactone	C8 H13 N O7	235.06833	0.971	Full match	No results	No results	8666791.91724	8336024.27126	8692580.40623	8321480.75428	8009874.22269	8393585.7781	17505117.6141	14448746.6798	13873780.1564	14423668.0773	13286499.023	12701475.9965	0.58465623712699	-0.774339488593	3.82370322374518e-05	1	0.587802945900718
Com_984_neg	Abietic acid	C20 H30 O2	302.22366	14.591	Partial match	Full match	No results	216112.065543	189497.529081	217829.161936	198256.141433	181726.448255	196653.378033	286155.346992	226943.402576	249145.070241	217544.123374	225279.681631	208272.73775	0.84910525169174	-0.235984699316	0.0189001200372467	0.916666666666667	0.177066460272482
Com_987_neg	2-METHYL-2-THIOPSEUDOUREA	C2 H6 N2 S	90.02519	1.034	Full match	No results	No results	34032.4878117	80406.5467132	69507.510108	76588.1041711	40878.5864173	74213.9090074	239407.796536	369186.728558	321602.797793	247743.853195	229630.932775	270592.916807	0.22383206566951	-2.15951136658	2.83824298761554e-05	1	1.69473550915435
Com_989_neg	Syringaldehyde	C9 H10 O4	182.05752	0.597	Full match	No results	No results	175381.390755	176439.146633	241770.821195	189665.323067	190673.730059	205151.244677	229992.426546	209051.682346	215337.427178	213554.556179	242327.762305	214190.600851	0.890239488095839	-0.167734599471	0.058972220734261	0.861111111111111	0.133786179061174
Com_991_neg	trimethobenzamide	C21 H28 N2 O5	388.19827	10.823	Full match	No results	No results	197337.009991	255891.845646	259386.653998	262119.806077	180090.832819	231627.255798	180487.22903	214470.849863	221845.559326	205064.516851	167548.478328	275730.87295	1.09588281000621	0.132093529628	0.350572716609679	0.638888888888889	0.104165250925413
Com_992_neg	2,5-di-tert-Butylhydroquinone	C14 H22 O2	222.1614	11.308	Partial match	Full match	No results	231104.719618	240542.984554	253394.913918	237031.523611	256358.105428	232499.302405	269835.767346	205638.979378	228543.289676	241828.905851	242714.769426	243791.321409	1.01297062666735	0.0185923405993	0.716033004405937	0.5	0.0179230987972377
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	270962.10128	261307.963361	280625.176069	289923.277851	226310.620892	224401.100712	348887.164284	286658.02237	325956.749792	318434.870835	330590.92802	298995.121008	0.813569858581262	-0.297661864169	0.00381718220551565	0.972222222222222	0.231114791167449
Com_999_neg	D-Ribulose 5-phosphate	C5 H11 O8 P	230.01819	0.963	Full match	No results	No results	139860.23643	124921.532981	119468.421156	148054.98341	128853.458753	122923.71719	399327.308798	327951.692504	258876.019558	351263.123452	335152.563494	345676.74101	0.388496638695111	-1.36402597852	6.2349076296328e-07	1	1.03902825574414
Com_99_neg	D-(-)-Glutamine	C5 H10 N2 O3	146.06885	1.029	Full match	Full match	No results	683234.683975	823780.416426	844368.385232	608934.945336	647256.262305	873403.161864	17172489.3284	14795045.2497	14533520.5712	14485828.4423	15204580.0952	14283117.2646	0.049527478414573	-4.33562701866	1.11101804495869e-09	1	3.3295483658402