#METABOLOMICS WORKBENCH torichristian_20240911_105604 DATATRACK_ID:5186 STUDY_ID:ST003512 ANALYSIS_ID:AN005766 PROJECT_ID:PR002157
VERSION             	1
CREATED_ON             	October 4, 2024, 10:46 am
#PROJECT
PR:PROJECT_TITLE                 	Exogenous L-serine supply protects against retinopathy of prematurity in a
PR:PROJECT_TITLE                 	murine model
PR:PROJECT_SUMMARY               	Pathological retinal angiogenesis with irregular and fragile vessels (also
PR:PROJECT_SUMMARY               	termed as neovascularization, a response to hypoxia and dysmetabolism) is a
PR:PROJECT_SUMMARY               	leading cause of vision loss in all age groups driven in part by unmet metabolic
PR:PROJECT_SUMMARY               	demand from retinal neurons. Sustaining neural retinal metabolism with an
PR:PROJECT_SUMMARY               	adequate nutrient supply may prevent vision-threatening neovascularization. Low
PR:PROJECT_SUMMARY               	circulating serine levels are associated with neovascularization in macular
PR:PROJECT_SUMMARY               	telangiectasia and altered serine/glycine metabolism is suggested in retinopathy
PR:PROJECT_SUMMARY               	of prematurity. Here we assessed the role of serine metabolism in suppressing
PR:PROJECT_SUMMARY               	hypoxia-driven retinal neovascularization in mice. Serine or vehicle control was
PR:PROJECT_SUMMARY               	supplemented systemically via intraperitoneal injection. Systemic serine
PR:PROJECT_SUMMARY               	supplementation decreased retinal neovascularization. Metabolomic analysis
PR:PROJECT_SUMMARY               	showed serine treatment increased metabolites involved in fatty acid oxidation
PR:PROJECT_SUMMARY               	and phospholipid synthesis.
PR:INSTITUTE                     	Boston Childrens Hospital
PR:LAST_NAME                     	Fu
PR:FIRST_NAME                    	Zhongjie
PR:ADDRESS                       	1 Blackfan Circle, Boston, MA 02114
PR:EMAIL                         	Zhongjie.Fu@childrens.harvard.edu
PR:PHONE                         	617-919-2534
#STUDY
ST:STUDY_TITLE                   	Exogenous L-serine supply protects against retinopathy of prematurity in a
ST:STUDY_TITLE                   	murine model
ST:STUDY_SUMMARY                 	Pathological retinal angiogenesis with irregular and fragile vessels (also
ST:STUDY_SUMMARY                 	termed as neovascularization, a response to hypoxia and dysmetabolism) is a
ST:STUDY_SUMMARY                 	leading cause of vision loss in all age groups driven in part by unmet metabolic
ST:STUDY_SUMMARY                 	demand from retinal neurons. Sustaining neural retinal metabolism with an
ST:STUDY_SUMMARY                 	adequate nutrient supply may prevent vision-threatening neovascularization. Low
ST:STUDY_SUMMARY                 	circulating serine levels are associated with neovascularization in macular
ST:STUDY_SUMMARY                 	telangiectasia and altered serine/glycine metabolism is suggested in retinopathy
ST:STUDY_SUMMARY                 	of prematurity. Here we assessed the role of serine metabolism in suppressing
ST:STUDY_SUMMARY                 	hypoxia-driven retinal neovascularization in mice. Serine or vehicle control was
ST:STUDY_SUMMARY                 	supplemented systemically via intraperitoneal injection. Systemic serine
ST:STUDY_SUMMARY                 	supplementation decreased retinal neovascularization. Metabolomic analysis
ST:STUDY_SUMMARY                 	showed serine treatment increased metabolites involved in fatty acid oxidation
ST:STUDY_SUMMARY                 	and phospholipid synthesis.
ST:INSTITUTE                     	Boston Childrens Hospital
ST:LAST_NAME                     	Fu
ST:FIRST_NAME                    	Zhongjie
ST:ADDRESS                       	1 Blackfan Circle, Boston, MA 02114
ST:EMAIL                         	Zhongjie.Fu@childrens.harvard.edu
ST:PHONE                         	6179192534
ST:NUM_GROUPS                    	2
ST:TOTAL_SUBJECTS                	6
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10090
#FACTORS
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data
SUBJECT_SAMPLE_FACTORS           	-	PBS-1	Sample source:Retina | Treatment:PBS	RAW_FILE_NAME=S30895
SUBJECT_SAMPLE_FACTORS           	-	PBS-2	Sample source:Retina | Treatment:PBS	RAW_FILE_NAME=S30896
SUBJECT_SAMPLE_FACTORS           	-	PBS-3	Sample source:Retina | Treatment:PBS	RAW_FILE_NAME=S30897
SUBJECT_SAMPLE_FACTORS           	-	Serine-1	Sample source:Retina | Treatment:Serine	RAW_FILE_NAME=S30898
SUBJECT_SAMPLE_FACTORS           	-	Serine-2	Sample source:Retina | Treatment:Serine	RAW_FILE_NAME=S30899
SUBJECT_SAMPLE_FACTORS           	-	Serine-3	Sample source:Retina | Treatment:Serine	RAW_FILE_NAME=S30900
SUBJECT_SAMPLE_FACTORS           	-	Blank_0	Sample source:Blank | Treatment:-	RAW_FILE_NAME=SQ1427_Blank_0
SUBJECT_SAMPLE_FACTORS           	-	Blank_1	Sample source:Blank | Treatment:-	RAW_FILE_NAME=SQ1427_Blank_1
SUBJECT_SAMPLE_FACTORS           	-	Blank_2	Sample source:Blank | Treatment:-	RAW_FILE_NAME=SQ1427_Blank_2
SUBJECT_SAMPLE_FACTORS           	-	Blank_3	Sample source:Blank | Treatment:-	RAW_FILE_NAME=SQ1427_Blank_3
SUBJECT_SAMPLE_FACTORS           	-	Blank_4	Sample source:Blank | Treatment:-	RAW_FILE_NAME=SQ1427_Blank_4
SUBJECT_SAMPLE_FACTORS           	-	Blank_5	Sample source:Blank | Treatment:-	RAW_FILE_NAME=SQ1427_Blank_5
SUBJECT_SAMPLE_FACTORS           	-	ISTD_0	Sample source:Internal Std | Treatment:-	RAW_FILE_NAME=SQ1427_ISTD_0
SUBJECT_SAMPLE_FACTORS           	-	ISTD_1	Sample source:Internal Std | Treatment:-	RAW_FILE_NAME=SQ1427_ISTD_1
SUBJECT_SAMPLE_FACTORS           	-	ISTD_2	Sample source:Internal Std | Treatment:-	RAW_FILE_NAME=SQ1427_ISTD_2
#COLLECTION
CO:COLLECTION_SUMMARY            	Mouse retinas were collected at postnatal day 17 (P17) in the mouse model of
CO:COLLECTION_SUMMARY            	oxygen-induced retinopathy (OIR). The study was conducted so that there would be
CO:COLLECTION_SUMMARY            	three replicates in both the experimental and control groups.
CO:SAMPLE_TYPE                   	Retina
#TREATMENT
TR:TREATMENT_SUMMARY             	OIR mouse pups were treated with serine (0.6 ug/g) or vehicle control
TR:TREATMENT_SUMMARY             	intraperitoneally from postnatal day 12 (P12) to 16 (P16). At Postnatal day 17
TR:TREATMENT_SUMMARY             	(P17), retinas were collected for metabolomics.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Both retinas from each mouse were collected, pooled, and prepared for targeted
SP:SAMPLEPREP_SUMMARY            	MS-based metabolomics by flash-freezing harvested samples and storing at -80*C
SP:SAMPLEPREP_SUMMARY            	until processed by metabolomics core.
SP:SAMPLEPREP_PROTOCOL_ID        	SP002600
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	Solvent A was at pH 9.0; 2uL of sample were injected onto pHILIC column with a
CH:CHROMATOGRAPHY_SUMMARY        	gradient of 80% ACN dropping to 20% acetonitrile over a 30 minute period,
CH:CHROMATOGRAPHY_SUMMARY        	followed by a return and hold to 80% acetonitrile.
CH:CHROMATOGRAPHY_TYPE           	HILIC
CH:INSTRUMENT_NAME               	Thermo Ultimate 3000
CH:COLUMN_NAME                   	SeQuant ZIC-pHILIC (150 x 2.1mm, 5um)
CH:SOLVENT_A                     	100% water; 10 mM ammonium carbonate
CH:SOLVENT_B                     	100% acetonitrile
CH:FLOW_GRADIENT                 	80-20%B (0-30 min), 20-80%B (30-31 min), 80-80%B (31-42 min)
CH:FLOW_RATE                     	0.1mL/min
CH:COLUMN_TEMPERATURE            	25
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
AN:LABORATORY_NAME               	Metabolomics Core Resource Laboratory
AN:SOFTWARE_VERSION              	4.1
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	UNSPECIFIED
MS:MS_COMMENTS                   	Xcalibur, ion mode unspecified because both negative and positive ion mode were
MS:MS_COMMENTS                   	collected at the same time during the run using polarity switching.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	intensity
MS_METABOLITE_DATA_START
Samples	PBS-1	PBS-2	PBS-3	Serine-1	Serine-2	Serine-3
Factors	Sample source:Retina | Treatment:PBS	Sample source:Retina | Treatment:PBS	Sample source:Retina | Treatment:PBS	Sample source:Retina | Treatment:Serine	Sample source:Retina | Treatment:Serine	Sample source:Retina | Treatment:Serine
Citric acid	3658013	-	1964354	4974262	2887363	3440081
N-acetylaspartate	38500580	37084328	39143396	37817248	42766820	45997940
Taurine	153514176	153015232	153769376	165491520	168747232	158617712
L-Tyrosine	3969223	4779258	4851898	4431284	6204982	3520618
L-Tryptophan	17295270	17125120	19052056	31675882	18936716	14549097
L-Carnitine	693511936	697194944	721728320	724126016	749911680	742849920
DL-Octopamine	9646539	10420928	11865530	10311348	13857170	8177720
N-Acetylaspartylglutamic acid	3495474	3234271	3536773	3363555	3640054	3209002
L-Methionine	21405964	24036276	25907152	26487988	29339462	22646404
1,2-Diamino-2-methylpropane	13759627	16095055	14274282	18193934	20238786	15005520
N-Acetyl-L-glutamic acid	1713844	1804872	1567083	1951798	1943596	1769685
Guanidineacetic acid	31663922	39144156	32207020	29372170	26384796	16926016
D-Tryptophan	10259196	10268521	11262115	19664722	11359366	8448238
Acetyl-DL-carnitine	407099840	414486880	363455616	502934432	459234464	362029216
Niacinamide	206653792	149951392	193468064	215401936	180317840	199706864
.gamma.-Aminobutyric acid	119635672	110654312	115658136	115489024	136948608	125817160
DL-Phenylalanine	21198416	24661638	34172572	25868774	31217688	23484040
Butyryl-L-carnitine	20363282	23187020	24506066	28337572	24574424	20954130
Creatine	915405376	934560192	928606144	929163712	918800320	950550720
L-Histidine	6928764	8430766	7634866	9220865	7518470	5819916
Hypoxanthine	127133808	108546344	127968312	142683040	127050856	120326808
Cytosine	11966706	14786342	16403662	20902260	11174253	13081183
Phthalic anhydride	-	-	-	-	-	-
Pantothenic acid	17283972	19032396	12778536	23129662	16092307	12667673
4-Imidazoleacrylic acid	6915904	5161433	4696932	4708762	8236838	9039664
L-.gamma.-Glutamyl-L-glutamic Acid	1152557	1148404	1416083	1221433	1676554	1864824
myo-Inositol	3032947	2616927	2997594	2789603	3273373	3140673
Uridine diphosphate-N-acetylglucosamine	2565352	2085511	2276562	2654063	2583236	2127772
Phosphocholine	188598832	138431248	160750560	168549744	200285200	174111056
Glutathione, oxidized	4655982	2800455	2981309	4290840	4711289	3717019
2-Mercaptobenzothiazole	21088324	9737528	-	9165340	15161351	-
Carnosine	989027	1386704	1244862	1251337	1246986	1088976
DL-Tryptophan	10259196	10268521	11262115	19664722	11359366	8448238
L-Glutamine	24368812	23933154	22190474	26463112	23452488	21208524
Uridine monophosphate (UMP)	2142843	-	-	407222	1595202	859877
L-Carnosine	2599175	3144647	2013578	3406853	2941030	1814561
Adenosine 5'-monophosphate	5132476	423946	-	576754	4649339	1830722
Adenine	15329888	17699562	22394924	23496180	2147837	3234813
Choline	24315830	12171432	21286150	28967698	17159994	23686994
trans-4-Hydroxy-L-proline	34683912	39446552	21520506	39158452	28942328	22058104
UDP-D-galactose	1238450	1149571	1038116	1585638	1035679	1086824
L-Arginine	-	-	-	-	-	-
2-Methylbutyroylcarnitine	13635755	14608428	13676575	17334826	13868780	13361050
Pyrazinamide	1363554	1018353	1257658	1333897	1206816	1355329
N-.alpha.-Acetyl-L-arginine	4683968	3528621	4557164	3689970	5838181	4896414
L-Aspartic acid	6462524	5368412	4895078	6491144	7038032	6612028
Glycerophosphocholine	108233048	107124560	100101776	119723752	138112464	124021728
Xylazine	50523956	48159824	26238530	30970630	26242926	18844582
Choline cation	16421659	9057405	13513059	17443410	11751809	14460716
L-Malic acid	12823643	12639366	10691595	15202342	14489353	12422207
1-Octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine	4930574	8314187	5075121	4596117	3198634	4128633
1-Palmitoyl-2-docosahexaenoyl-sn-glycero-3-phosphocholine	8002330	16800764	9295873	9698396	5680975	7454290
Gluconic acid	1690920	1968380	1754258	2477257	2670040	2185618
1,2-Didocosahexaenoyl-sn-glycero-3-phosphocholine	1976674	6096774	3157084	2749296	1395515	2201088
N-Acetyl-L-aspartic acid	9359022	10409382	11519466	10595315	11642939	12964812
Trigonelline	49817248	50898956	72045896	40046716	111176320	79294320
Phosphocreatine	1063958	2268003	4880478	3743438	3061328	4011448
(.+/-.)-Propionylcarnitine	14199217	12464205	15292290	20908902	16683966	14090066
Lyso-PC(16:0)	4116412	17569702	3541348	5802378	1042715	1324616
Guanidylic acid (guanosine monophosphate)	6246987	-	-	1398337	5579650	3030839
Pyrophosphate	2751501	-	1822174	3202145	2409424	3018916
L-Citrulline	6724075	7180648	6523814	7595352	6474258	6309754
.gamma.-D-Glutamylglycine	2749167	4455266	4792112	3826452	2792867	4468754
Betaine	180602448	130700824	192771712	164539088	184575840	153474480
DL-2-Aminoadipic acid	952509	968220	396150	1400966	830344	457803
1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine	5962441	14467155	5146076	7175200	2870416	3916798
Betaine aldehyde cation	3968992	4265408	4233801	4364829	4732960	4371729
Galactonic acid	1690920	1968380	1754258	2477257	2670040	2185618
Inosine	25803926	31299048	29060628	35926668	38861852	38827920
2-Butenoic acid, 3-methyl-	650721	660053	-	3327215	-	-
1-Oleoyl-2-palmitoyl-sn-glycero-3-phosphocholine	6784068	11604644	5383012	6495648	4259702	5508329
L-Glutamic acid	90742560	75356488	78552856	98005696	89628432	84292040
Guanine	41341212	41478472	46777516	31669180	40845792	43560060
Vitamin C	37945268	34450324	41489432	44943444	46303428	52527620
Uracil	1994334	2132055	2897056	2922827	2269459	2713549
L-Alanine, N-acetyl-	34683912	37811188	19974670	36679896	24119904	20433602
3-hydroxy-3-methyl-Glutaric acid	875417	1079138	976279	1302058	1014034	979970
Sodium lauryl sulfate	-	-	-	-	-	-
D-myo-Inositol-4-phosphate	830335	484979	619949	385998	766335	1160710
Trimethylamine N-oxide	269186	301344	368399	481211	1046242	768224
Ergothioneine	1485537	1656742	1684485	1460248	2833532	1546584
1-Octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine	2077027	3562892	1980632	1912881	1248737	1728572
Threonic acid	4938556	4642557	4971324	5101224	6183268	4639380
1-Methylnicotinamide cation	43380	50652	80941	63593	118840	69526
Uridine	1580066	1589301	1914780	2219462	1533190	1647077
2-Amino-1-phenylethanol	22033280	25647626	35064376	27407694	33265506	24807460
Adenosine	156457712	167885600	200932096	214082944	38373084	56796816
Uric acid	1096820	1997144	2181373	1326310	2195100	1025125
Thioguanine	-	-	-	-	-	-
5-L-Glutamyl-L-alanine	1309117	2468170	2197417	1630262	1848135	1676464
N.epsilon.-Acetyl-L-lysine	1709586	1758427	1431379	1967309	2288651	1441552
L-Proline	165785920	153837280	140468720	188550448	149292688	135376512
4-Guanidinobutanoic acid	75888416	242284096	34392812	376421216	48997612	37868628
2,2'-Thiodiethanol	-	-	-	-	-	-
1-Methyladenosine	3275714	5425410	6577906	4309907	6350696	4341666
(4E,7E,10Z,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoic acid	2063135	18055232	1769556	3524549	628262	859020
Isoquinoline N-oxide	682786	2006399	273698	2580802	425075	278533
(3-Carboxypropyl)trimethylammonium cation	31726778	30776378	32075676	39620068	34742840	31540738
Arachidonic Acid (peroxide free)	1871565	16473472	1697159	3240560	727570	879522
(S)-2-Hydroxyglutarate	2840272	2990009	2698952	4259438	2839129	2579462
Oxypurinol	3651762	3121037	2745071	4392652	3373016	1971372
Mebendazole metabolite (2-Amino-5-benzoylbenzimidazole)	245423552	261026128	442661984	428304928	272475904	181627328
L-Histidine, 1-methyl-	1301260	1323724	796542	2172959	1234696	840860
Xanthine	3651762	3121037	2745071	4392652	3373016	1971372
8,11-eicosadiynoic acid	1871565	16473472	1697159	3240560	727570	879522
4-Hydroxybenzaldehyde	4295390	4848494	5479096	4685230	6508016	3915529
Phosphoric acid, trimethyl ester	12491	-	-	18142	-	-
trans-3-Hydroxycinnamic acid	2057415	2211108	2579598	2262046	3188024	1896418
1-Stearoyl-2-hydroxy-sn-glycero-3-phosphocholine	1233455	3928473	1021976	1821788	380420	447952
L-.beta.-Homoserine	6408232	5636512	5145736	6557165	6349352	5662146
1,5-Pentanediamine	1661713	1319248	1379850	1586681	1755803	1533742
Cytidine 5'-diphosphocholine	799646	1305990	1695226	996525	1487798	1592530
Bethanechol cation	115674	79861	100779	153102	111510	103199
3,4-Dihydroxymandelic acid	-	-	-	-	-	-
Isonicotinic acid	-	3639997	-	-	-	-
Biopterin	10099	-	11401	-	-	10910
DL-Methionine sulfoxide	810429	745933	1198325	856468	1650079	1251985
Succinic acid	2164551	2047693	1503714	2068833	2980818	1406621
p-Coumaric acid	2057415	2211108	2579598	2262046	3188024	1896418
L-Threonine	6408232	5636512	5145736	6557165	6349352	5662146
1-Octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine	480085	920222	433359	561250	362922	544496
2-Aminoisobutyric acid	25394004	20914368	10190460	34663400	17755418	11804922
Guanosine	8863404	16127390	16640549	17148146	12488549	13751853
1H-Indole-4-carboxaldehyde	1456847	1458404	1574058	2750384	1617918	1214597
L-Serine	4729295	5769865	4763294	6396305	4468349	4281820
(N-(-2-Acetamido))-2-aminoethanesulfonic acid	892321	797241	957741	1216863	1097878	1152755
4-Methyl-1H-pyrazole	2188039	2601132	2231596	2990274	2517073	1854324
Busan	74463776	-	-	-	55503536	-
p-Phenetidine	-	-	-	-	-	-
Cytidine	2787012	3887065	4138073	5333512	2684088	3126911
L-Lysine	82544	80749	98881	128015	97208	81130
DL-2-Methylglutamic acid	2007732	1900647	1088617	2317169	1828912	1063458
4-Pyrimidine Methanamine (hydrochloride)	2342051	2757385	2583361	3346832	2598017	1996032
2(5H)-Furanone	8583606	9087485	7639698	10443355	9453107	7543002
Ethyl imidazole-2-carboxylate	1320173	1617361	713715	2852949	1252843	1030352
NG,NG-Dimethyl-L-arginine	1030335	-	-	1178413	839806	-
D-Lactic acid	-	-	6432374	-	-	-
Ala Gly Glu	7243220	11040646	12661651	7533106	6656583	8903753
1,2-Dilinoleoyl-sn-glycero-3-phosphocholine	3136304	6037182	3469116	3880906	1973669	2550762
Benzyl alcohol	2357278	2653381	2929941	2626787	3447839	2116660
Ethionamide	-	-	-	-	-	-
Ectoine	3091453	5455870	10570506	2263346	15428553	9527375
D-Pyroglutamic acid	1138578	1055946	1118462	1314943	1388961	1381624
Benzamidine	62565	71043	107477	73058	99075	73000
Nonanoic acid	-	-	-	-	-	-
Creatinine	8401548	8257974	8523860	7955874	8177838	8896584
Adenylosuccinic acid	543026	192513	268606	1017016	548173	466172
1-Myristoyl-2-stearoyl-sn-glycero-3-phosphocholine	3298788	4645278	2265551	3408433	3333537	4090484
N-.alpha.-Acetyl-L-ornithine	2269490	3050166	4180449	1964682	5650978	3925598
Anthranilic acid	71792	75051	40856	104078	53376	-
D-Proline	165785920	153837280	140468720	188550448	149292688	135376512
4-Chlorobenzene-1,2-diamine	-	-	-	-	-	-
DL-.beta.-Homoleucine	31726778	30776378	32075676	39620068	34742840	31540738
3-Acetoxypyridine	-	-	-	-	32644	-
Tris(hydroxymethyl)aminomethane	-	-	-	-	-	-
.beta.-Nicotinamide adenine dinucleotide	2353080	2192213	1592794	2274696	2811367	2024268
2-Pyridylacetic acid	71792	75051	40856	104078	53376	-
1-(9Z-Octadecenoyl)-2-tetradecanoyl-sn-glycero-3-phosphocholine	2859022	5179009	2771890	2753623	1489038	2090210
N-Acetyl-L-alanine	2571358	2480813	2738730	2570557	2879902	3102352
1,2-Dihexadecanoyl-sn-glycero-3-phosphocholine	3247849	6983366	2518171	4225721	2152547	3637489
2-Aminobenzamide	-	-	-	-	-	-
resorcinol	-	-	-	-	-	-
N,N-Diacetyl-O-methylhydroxylamine	34683912	37811188	21520506	36679896	27698306	22058104
3'-Hydroxy-D-sepiapterin	-	-	-	-	-	-
INDOLE-3-CARBINOL	-	-	-	-	-	-
(.+/-.)-Hexanoylcarnitine	821963	1428815	855055	1403127	761613	780378
O-Acetyl-L-serine	1138578	1055946	1118462	1314943	1388961	1381624
1-Myristoyl-sn-glycero-3-phosphocholine	260183	1070550	194457	517338	69270	70291
Acetylcholine cation	6725724	3440022	6805316	4579867	4856656	9567536
Phenylacetaldehyde	2491890	2989769	4195115	3108269	3884860	2909473
Carbofuran	6603142	6045166	3274364	3935718	3330340	2531102
3-Pyridylacetic acid	71792	75051	40856	104078	53376	-
1-(9Z-Octadecenoyl)-sn-glycero-3-phosphocholine	436753	1779178	385903	792950	104312	152120
Allopurinol	1071618	-	-	184403	657040	346110
D-Mannosamine	5487796	6093162	5094552	5677750	6453938	5951800
Triethanolamine	-	-	-	-	-	-
Malic acid	1937098	1627163	1696554	2481610	1980727	2032774
6,7-Dimethylesculetin	-	-	-	-	-	-
Lactose	-	-	-	-	-	-
Dimethylglycine	2273851	1902184	1676358	2633997	2161707	2055074
Adenine, N6-methyl	598353	1043747	1085183	785419	1159043	818230
L-Isoleucine	2036211	2725795	2155112	2551279	2896680	2224318
Morantel	25652	20119	-	-	36900	-
Linoleic Acid-d4	-	-	-	-	-	-
1-Octadecanoyl-2-octadecenoyl-sn-glycero-3-phosphocholine	2165321	4608160	1858070	2740079	1009555	1538455
Embelin	-	-	-	-	-	-
Ammeline	-	-	-	-	-	-
TUBERSTEMONINE	-	-	-	-	-	-
Vaccenic acid	1256878	7327264	834886	2020394	334105	457172
L-2-Hydroxyglutaric acid	2840272	2990009	2698952	4259438	2839129	2579462
(R)-(+)-2-Pyrrolidone-5-carboxylic acid	2602688	2083339	1991906	2899300	2457912	2347045
2-Hexyldecanoic acid	-	-	-	-	-	-
8-methyl Nonanoic acid	-	-	-	-	-	-
Myristic acid	626787	2167137	417561	884713	373186	378220
Linoleic acid	394057	1672922	231476	580524	90496	144033
thio-m-Toluthioamide	-	-	-	-	-	-
2-Benzoylbenzoic acid	47040	-	-	-	-	-
Normorphine	1165999	1833895	1556377	2042980	4070827	3809441
3,5-Dicarbethoxy-1,4-dihydrocollidine	-	-	-	-	-	-
Ile Glu His Lys	469859	1612875	487137	701894	124266	138127
7-ketocholesterol	268850	1876093	246800	613137	107438	122511
TRIPTOPHENOLIDE	-	-	-	-	-	-
2-Methyl-1-Pyrroline	7290274	8358286	5606117	10605285	7724166	6547124
Phenylpiperazine	-	-	-	-	-	-
D-myo-Inositol-1,3-diphosphate	-	-	-	-	-	-
Diethylstilbestrol	9037850	5693920	19627610	-	4253922	14928202
Nicotinamide N-oxide	124074	144272	190209	151678	339357	215065
4-Hydroxybenzyl cyanide	-	-	-	-	-	-
1,2-Benzenedicarboxylic acid	-	-	-	-	-	-
Glutathione	-	-	462930	-	422465	1041904
4-formyl Indole	828717	811671	934126	1784022	1705424	340423
Isolauric acid	-	-	-	-	-	-
Methyl 1-aminocyclopropanecarboxylate	3887158	2905046	3435001	4361719	3649599	3374602
Lauric acid	-	-	-	-	-	-
CMPF	-	-	-	-	-	-
7-Methylguanine	1681930	2054750	1673905	3487176	1750087	1403732
L-Valine	962750	973017	988371	2100828	1260826	877816
1-Hydroxy-2-naphthoic acid	1166566	1427309	2457035	1794917	1506214	1164784
TG003	459583	720335	905505	451164	1010246	792980
Sarcosine	-	-	1696488	350014	-	-
Tyr-Ser	-	-	-	-	-	-
Aminoguanidine	-	-	-	-	-	-
L-Fucitol	2041866	1955696	2221694	3821026	2159997	1666911
Propiolic acid	-	-	-	-	-	-
4-Methylmethcathinone	10691	-	13771	-	-	-
Glycine	-	-	-	-	-	-
S(-)-Cathinone	-	-	-	-	-	-
ISOEUGENITOL	-	-	-	-	-	-
EUGENITOL	-	-	-	-	-	-
Nicergoline	236350	-	156963	96106	-	202053
Cumylamine	-	-	-	-	-	-
(2S,3S)-(-)-3-Phenylglycidol	-	-	-	-	-	-
L-Homoserine	10936953	10445410	9654547	10939614	12335336	10917950
6-Aminocaproic acid	7199210	8380272	8922668	8404316	6696540	8677127
Benzaldehyde, 2-hydroxy-4-methoxy-	592626	965888	1127480	1058435	799286	912686
Allopurinol riboside	11461996	13322607	12685841	12511927	12576489	14613732
PPOH	-	-	-	-	-	-
2-Linoleoylglycerol	-	-	-	-	-	-
o-Cresol	-	-	-	-	-	-
Tetramethylammonium cation	-	-	-	-	-	-
Glu-Met	328575	1207023	781288	337498	428510	336392
Dimethylmalonic acid	-	-	-	-	-	-
2-Hydroxy-4-methylbenzoic acid	667277	661071	789480	497750	639315	738572
METHACHOLINE	44878460	32819840	40352392	52897916	40099080	43386532
Pyridoxal	-	14436	22119	21536	15543	17100
L-Leucine	17637118	21982202	19039534	21613088	25043636	19791278
5-Aminovaleric acid	5224188	5458302	8324060	4552608	10183447	7236274
2-Amino-m-cresol	535225	2006399	273698	2477248	369071	272787
diethyl 2,6-dimethyl-4-oxo-4h-pyran-3,5-dicarboxylate	18063900	18949090	24257632	23986876	4503030	6299952
1,2-Di-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine	968298	2200358	1064918	1120824	678040	846234
Eflornithine	-	-	-	-	-	-
DL-.beta.-Leucine	7199210	8380272	8922668	8404316	6696540	8677127
Diethyl phthalate	-	-	-	1788038	-	1889555
3-Hydroxykynurenine	3391840	785026	1835142	1624637	2131710	1799017
1-Stearoyl-2-myristoyl-sn-glycero-3-phosphocholine	3197117	3894918	2034084	2929086	3333537	4090484
DEA	-	-	-	-	-	-
DIHYDRO TANSHINONE	-	46938	-	-	-	-
(R)-Butaprost, free acid	-	-	-	-	-	-
O-Phosphorylethanolamine	6981953	4782024	5214176	7821664	7254936	6912492
S-(5'-Adenosyl)-L-homocysteine	1859051	1546423	1328781	1327847	2175337	1803340
Dipicolinic acid	-	-	-	-	17944	-
N-Methyl-2-pyrrolidinone	977996	1087282	1807573	943970	2328677	1500620
1,5-Diaminonaphthalene	588166	531390	634998	1023480	567210	435975
4-Ethynylaniline	-	-	-	-	-	-
2-Pyrrolidinone	4196365	4566494	2637345	4931280	3390097	2635042
Dihydralazine	1166554	1128112	700485	1500078	919000	760608
3-(Cyclohexylamino)-2-hydroxy-1-propanesulfonic acid	691117	649259	1035744	1297528	1749878	1646352
Crotonic acid	45751296	41554264	45184812	44730252	50892200	48920700
Pyruvate	108734	144829	530106	127028	65249	143103
4-Hydroxybutanoic acid lactone	45751296	41554264	45184812	44730252	50892200	48920700
DL-Norleucine methyl ester	5938334	5155473	6671826	6766028	6605226	5906971
Phospho(enol)pyruvic acid	883697	-	-	-	637842	-
6-Methoxychromanone	-	-	-	-	-	-
Lidocaine	-	-	-	-	-	-
Ureidosuccinic acid	100190	87501	99560	98909	103459	124895
2,2-Dimethylsuccinic acid	-	-	-	-	-	-
Phosphoric acid	-	-	-	5005015	-	-
APIOLE	-	-	-	1788038	-	1889555
trans-2-Phenylcyclopropylamine	-	-	-	-	-	-
4-Ethoxy-6-fluorocoumarin	138470	64371	150852	149746	114786	55285
Benzhydrol	43859	53180	87741	57677	75296	56274
4,6-Diamino-5-formamidopyrimidine	1011576	707307	1075189	531205	870928	839122
Psilocybin	910978	1739252	1762240	1880951	1324918	1482184
Perchloric acid	-	-	-	-	-	-
4-Aminomethylindole	-	-	-	-	-	-
N.epsilon.-Methyl-L-lysine	1765932	2130160	4411300	2056377	5154846	4359108
12-HYDROXY-4,4-BISNOR-4,8,11,13-PODOCARPATETRAEN-3-ONE	26015	19110	-	-	18653	-
5-Nitro-2-toluidine	-	-	-	-	-	-
Coniferyl alcohol	-	-	-	-	-	-
Tramadol	-	-	-	-	-	-
L-Lactic acid	-	-	6598110	-	-	-
(2-Aminothiazol-4-yl)acetic acid	-	-	-	-	-	-
Phenol, o-amino-	-	-	-	-	-	-
Tyr-Val-Lys	41590264	42021240	36785244	51410060	46489152	37229244
7-Methoxychromanone	-	-	-	-	-	-
O-Methyl-DL-serine	10936953	10445410	9654547	10939614	12335336	10917950
DL-2,3-Diaminopropionic acid	2087589	2323016	2591881	2463230	2628182	3099368
L-Pipecolic acid	1566139	2098298	1671708	2570199	2192201	2099425
Tetramethylthiuram disulfide	-	-	-	-	-	-
Mexiletine	-	-	-	-	-	1232762
trans-4-(Aminomethyl)cyclohexanecarboxylic acid	589237	692764	1263056	649549	1309867	1150684
1-Palmitoyl-2-myristoyl-sn-glycero-3-phosphocholine	1808033	2662056	1529974	1795032	1102826	1466940
Argininosuccinic acid	840458	825323	710605	656320	889257	893637
Sulfuric acid	-	-	-	-	-	-
Tryptamine	706904	751646	830953	1361485	864545	610546
Palmitoyl-L-carnitine cation	1212381	8397073	944131	2496933	482056	474012
4-Nitrobenzoic acid	3647376	3057738	3288683	3864228	3708246	3664787
Eseroline	-	-	-	-	-	-
Thiazolidine-2-carboxylic acid	3136433	4900305	7741500	3520920	14434196	14515376
Nicotinuric acid	1761681	1349808	2820276	2378859	1720446	1190820
Hypotaurine	5574180	6889871	9839808	8694406	5434046	4663480
4-Hydroxy-2-methoxybenzaldehyde	667277	661071	789480	497750	639315	738572
1,2-dipalmitoyl-sn-glycero-3-PC	323791	1544042	249827	496710	173529	315672
D-Glucosamine	5487796	6093162	5094552	5677750	6453938	5951800
Piracetam	-	-	-	49368	42010	-
1-Aminocyclohexanecarboxylic acid	1765932	2130160	4411300	2056377	5154846	4359108
Pindolol	-	-	-	-	-	-
Lauroyl L-carnitine	4370545	13307891	1843118	8818833	1455969	1469187
N-Methylnicotinic acid cation	-	-	-	-	32644	-
L-Norleucine	7199210	8380272	8922668	8404316	6696540	8677127
N-HISTIDYL-2-AMINONAPHTHALENE (.beta.NA)	1065568	382268	3540152	-	1012282	2982244
Citraconic acid	1115194	1164143	1177982	1375445	1022921	901972
Benzaldehyde	1057501	1276662	1464980	1228011	1817258	992733
1-Hexadecanoyl-2-octadecanoyl-sn-glycero-3-phosphocholine	589300	1294819	443632	708815	427427	685719
1-Myristoyl-2-palmitoyl-sn-glycero-3-phosphocholine	1808033	2662056	1529974	1795032	1102826	1466940
L-Asparagine	1043123	1162698	947939	1084524	1000081	867412
cyclobenzaprine	-	-	-	-	-	-
(.+/-.)-Myristoylcarnitine	3434191	19574206	1337199	7141946	566789	792848
3-(N-Morpholino)-2-hydroxypropane sulfonic acid	-	-	-	-	-	-
Gly-Pro	786812	588554	628405	1079381	720098	698091
Tetramethylthiourea	42232828	42753132	41519868	41794528	40718592	43426052
5'-Deoxy-5'-<WBR>(methylthio)adenosine	2353991	1399430	2139058	493010	1562158	2039779
Pyrrole-2-carboxylic acid	1120261	977746	928002	1146220	1059276	1039347
5-Methoxytryptophol	-	-	-	-	-	-
N-Methyl-L-glutamate	5487796	6093162	5094552	5677750	6453938	5951800
trans-Cinnamic acid	-	-	-	-	-	-
3-Furoic acid	1639013	895114	841843	1781635	1146607	1297823
.delta.-Valerolactam	977996	1087282	1807573	943970	2328677	1500620
2-Ketobutyric acid	1178464	1012756	1122174	1006088	1202220	1096119
AL 34662	-	-	-	-	-	-
.epsilon.-Caprolactam	-	-	-	-	-	-
AS-1269574	520112	421001	578680	659344	1475906	1254634
7-chlorothieno[2,3-c]Pyridine	-	-	-	-	-	-
L-Homocitrulline	-	-	-	-	-	-
Benzoic acid, 2,6-dihydroxy-	31121	36603	35385	27939	35176	30739
(R)-3-Hydroxybutyric acid	2048975	2127045	517161	2945649	627142	418112
Pyrocatechol	-	-	-	-	-	-
Methylsuccinic acid	-	-	-	-	-	-
D(-)-.beta.-hydroxy butyric acid	2048975	2127045	517161	2945649	627142	418112
1H-1,2,4-Triazol-3-amine	30094	17658	21239	31616	32809	22770
Ser-Pro-Lys	-	-	-	-	-	-
beta-D-Glucosamine	1968150	1523172	1630369	1934990	1991059	2004722
N.alpha.-Acetyl-L-glutamine	1049874	1102376	1270107	1244122	2000851	1139544
DL-Ornithine	1640529	-	-	-	1604622	-
N-Acetylpyrrolidine	-	-	-	-	-	-
1,2-Dipalmitoyl-sn-glycero-3-phosphoethanolamine-N-methyl	1808033	2662056	1529974	1795032	1102826	1466940
Isonicotinamide	1707823	2777574	1394337	4837606	1675885	1490916
L-Histidinol	812183	-	-	880684	978736	-
Clomazone	5129735	244969	677878	302479	890719	1378532
2,6-Diaminopimelic acid	1166554	1128112	700485	1500078	919000	760608
4-Aminobenzoic acid	-	-	-	-	32644	-
3-Sulfinoalanine	1430841	310814	110999	712640	746939	384741
N-Methyl-.alpha.-aminoisobutyric acid	5224188	5458302	8324060	4552608	10183447	7236274
2-Aminobenzenecarbohydroxamic acid	1879321	2311288	808028	2416649	1228972	1122164
AICAR	275747	267192	298757	303909	370980	297708
.beta.-D-Glucopyranose, 1,6-anhydro-	2803709	2066816	2339251	3103312	2547334	2421580
Maleic acid	1407162	1373990	1202539	1766413	1606462	1338298
(3-amino-1H-1,2,4-triazol-5-yl)methanol	124853	149176	160179	144867	207957	175842
Oxymatrine	-	-	-	-	-	-
Cyanuric acid	750690	231314	1721164	-	799380	1855517
Aconitic acid	1386334	668247	774165	1194012	1146200	1182833
Palmitoylcarnitine	1212381	8397073	944131	2496933	482056	474012
5-Methyl-5,6-Dihydrouracil	95140	-	64200	-	-	-
DMPO	-	-	-	-	-	-
N-Ethylmaleimide	-	-	-	49368	42010	-
S-Methylisothiourea	-	-	-	-	-	-
4-Nitroquinoline-1-oxide	910551	14869210	14741059	8235305	10114588	13881123
4-(2-Hydroxyethyl)piperazine-1-ethanesulfonic acid	-	-	-	-	-	-
Thiosulfuric acid	2893363	1284270	1567594	1624125	4363160	984038
Pyrimidin-4-yl-Methanol	-	-	-	-	-	-
4-(Dimethylamino)cinnamaldehyde	-	-	-	-	-	-
Diisopropylethylamine	51937136	96206848	34097968	84974496	69243560	35583264
p-Hydroxytriamterene	954240	911736	1283326	1225841	217891	296554
2'-Hydroxy-5'-methylchalcone	-	-	-	-	-	-
1,3-Dicyclohexylurea	-	-	-	-	-	-
Mesaconic acid	1115194	1164143	1177982	1375445	1022921	901972
Oleoyl L-carnitine	510289	2695023	339638	633275	162207	157144
Thifensulfuron-methyl	-	-	-	-	-	-
D-Saccharic acid 1,4-lactone	1003820	819656	866812	1198974	524964	713609
2,3-Pyridinedicarboxylic anhydride	-	-	-	-	17944	-
N,N-Bis(2-hydroxyethyl)glycine	28371	38948	41015	39550	32194	43941
2-Aminoethyl dihydrogen phosphate	1049228	560506	805012	1232047	985872	978823
Ethyl hydrogen sulfate	2595721	2615232	2519944	2851167	3294416	3085539
Pyruvic acid	-	-	-	-	-	-
Diethyl methylphosphonate	1879321	2311288	808028	2416649	1228972	1122164
6-Hydroxy-4-methylcoumarin	-	-	-	4844076	-	5436540
Dodecanoylcarnitine	4370545	13307891	1843118	8818833	1455969	1469187
Trifluoroacetic acid	14317586	15353408	-	12557464	13638090	14223289
Resveratrol 3-O-D-glucuronide	1166062	574034	738197	611928	1050698	458775
Allantoic acid	-	-	-	-	-	-
Pralidoxime cation	997639	807484	1019918	1119417	918054	1059646
Butanoic acid, 2-amino-, (S)-	5633648	5942859	4462448	7985022	5453893	4459544
Ala-Glu	589467	1157163	1118664	899219	1074502	822377
5-Methoxytryptamine	-	-	-	-	-	-
1,2-Di(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine	498745	1091696	962840	604783	472777	719138
4,4'-Sulfonylbisphenol	2576292	2453742	2921700	3270867	3097608	2987411
7-Azaindole	997639	807484	1019918	1119417	918054	1059646
(4-Aminobutyl)phosphonic acid	-	-	-	-	-	-
Ala-Ala-Lys	1930412	1539152	2005084	1921843	1781305	1992754
Medazepam	1541958	71765	205579	98140	262142	393157
Benzylphosphonic acid	978078	1067911	966030	1062486	1135628	1072812
Phe4Cl-Tyr-OH	-	-	-	-	-	11995
3-Dehydroquinic acid	-	-	-	-	-	-
3-(2,3-Dichlorophenyl)-1,1-dimethylurea	-	-	-	-	-	-
6-Methoxychromone	-	-	-	4844076	-	5436540
2-methyl-3-Pyrimidin-2-yl-Propionic Acid	51758	53180	87741	58334	92167	60949
Ile Thr	68794	68479	47553	84647	66720	51697
2-Benzothiazole	6878658	5169034	8364742	10416507	10733489	18447796
Ile-Thr	68794	68479	47553	84647	66720	51697
Carbamoyl phosphate	-	-	-	-	-	-
Dapsone	1065462	883506	2117093	-	576481	1925724
3-Hexyne-2,5-diol, 2,5-dimethyl-	-	-	-	-	-	-
Drazoxolon	205719	387985	254040	423049	233307	245701
2,3-Dihydroxy-3-methylbutyric acid	-	-	-	-	-	-
Fluopicolide	-	-	-	-	-	-
DL-.beta.-Homophenylalanine	-	-	-	-	-	-
Thr-Leu	68794	68479	47553	84647	66720	51697
Thr Leu	68794	68479	47553	84647	66720	51697
Benzoic acid, 2-fluoro-	37455	30164	33180	40014	35951	43373
Acetyl-L-tyrosine	-	-	-	-	-	-
3-Hydroxy-4-methoxycinnamic acid	-	-	-	4844076	-	5436540
Desmethylketamine	31855278	6662388	17896010	14738893	19109904	16125735
Butylphosphonic acid	182020	159613	195052	-	199056	161668
N-Methyl-D-aspartic acid	90742560	75356488	78552856	98005696	89628432	84292040
Cys-Pro-Lys	-	-	-	-	-	-
Phaclofen	482669	314418	344208	943989	318058	307977
meso-Erythritol	-	-	-	-	-	-
Ser Gly	109000	94004	89889	145365	114838	104320
2,2'-Diaminodiphenyldisulfide	556325	1006178	663416	2707572	740975	512866
Pyroquilon	-	-	-	-	-	-
D-Lyxose	1097307	1217460	1330273	1439622	1550946	1174470
Uridine 5'-monophosphate	-	-	-	-	-	-
3-METHOXYCATECHOL	-	-	-	-	-	-
.alpha.-Methyl cinnamic acid	-	-	-	-	-	-
(S)-Desoxy-D2PM	32485	187573	285182	158017	124818	223768
17-Phenyl trinor prostaglandin F2.alpha. cyclohexylamide	1086707	1618453	914519	6607796	6006808	1912176
(2-Mercaptopropionylamino)acetic acid	1185254	1291922	925648	1632363	865124	714367
EPIGALLOCATECHIN	1534985	733744	810617	1459275	1490126	1210797
Seleno-L-methionine	1998361	486418	160202	1074200	1029369	564175
N-[Tris(hydroxymethyl)methyl]-3-amino-2-hydroxypropanesulfonic acid	-	-	-	-	-	-
Clofarabine	1717215	1550677	1374913	2074667	1918268	1737756
Benzeneacetic acid, .alpha.-ethyl-	-	-	-	16658	-	-
1-(4-Methoxyphenyl)-2-propanone	-	-	-	-	-	-
Ala-Trp-OH	850513	2435772	1001176	1938461	649436	781024
ALBIZZIINE	362255	419474	316238	400139	389927	296595
PyroGlu-Phe	770677	1065697	943238	686285	571905	741061
1-Butyl-3-methylimidazolium	-	112513	-	-	-	-
Pro-Ala-Arg	30805	-	-	-	-	-
Tropic acid	-	-	-	-	-	-
Isopentenyl pyrophosphate	-	-	-	-	-	-
S-(5'-Adenosyl)-L-methionine cation	887481	-	-	-	-	-
Thiacloprid	957070	1001648	1017986	1045855	1076448	1029853
(.+/-.)-Clopidogrel	-	-	-	-	-	-
Gly Asp Asp	29081	29572	38340	31178	50812	23923
DIHYDROROBINETIN	893844	694164	646915	862687	846444	763496
N-formylanthranilic acid	68890	-	85157	72626	62726	39438
Syringic acid	-	-	-	-	-	-
2-Mercaptoethanesulfonic acid	-	-	-	-	-	-
Gly-Val	852378	675145	775330	825057	790127	747935
N-Nitrosopyrrolidine	-	-	1095462	-	-	-
4-Formylbenzonitrile	240843	177316	286554	221296	222737	176982
S-Methyl-L-thiocitrulline	53203	50670	55297	126236	75312	43893
Pro Asp Arg	-	-	-	-	-	25929
1-ACETYLPIPERIDINE	-	-	-	-	-	-
5-Bromouracil	-	-	-	-	-	-
4-HYDROXYPHENYL-2-BUTANONE	-	-	-	-	-	-
Ornithine	60733	66205	73421	164459	83234	67221
Retinaldehyde	719678	1784612	607333	761577	283396	318702
Paraoxon	-	-	-	-	-	-
1-Nitro-2-phenoxybenzene	1855715	1523315	1660570	2025452	1973377	1761246
3-Cyano-7-ethoxycoumarin	1855715	1523315	1660570	2025452	1973377	1761246
Glu Thr Thr	1301362	1234641	1694195	1376476	1316911	1011853
His Gly His	1301362	1234641	1694195	1376476	1316911	1011853
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	Formula	FDR	Ion Type	m/z	mass error(ppm)	RT
Citric acid	C6H8O7	0	[M-H]-	191.0197	-8	14.63
N-acetylaspartate	C6H9NO5	0	[M-H]-	174.0408	-9.8	10.5
Taurine	C2H7NO3S	0	[M-H]-	124.0074	-13.6	11.42
L-Tyrosine	C9H11NO3	0	[M-H]-	180.0666	-8.4	9.92
L-Tryptophan	C11H12N2O2	0	[M+H-NH3]+	188.0706	-3.8	8.4
L-Carnitine	C7H15NO3	0	[M+H]+	162.1125	-4.8	11.8
DL-Octopamine	C8H11NO2	0	[M+H-H2O]+	136.0757	-2.9	9.93
N-Acetylaspartylglutamic acid	C11H16N2O8	0	[M-H-H2O]-	285.0728	-4.7	12.55
L-Methionine	C5H11NO2S	0	[M+H]+	150.0583	-2.8	8.67
1,2-Diamino-2-methylpropane	C4H12N2	0	[M+H-NH3]+	72.0808	5.9	9.83
N-Acetyl-L-glutamic acid	C7H11NO5	0	[M-H]-	188.0564	-7.7	10.28
Guanidineacetic acid	C3H7N3O2	0	[M+H]+	118.0611	0	12.88
D-Tryptophan	C11H12N2O2	0	[M+H]+	205.0972	-4.2	8.4
Acetyl-DL-carnitine	C9H17NO4	0	[M+H]+	204.123	-4.1	9.53
Niacinamide	C6H6N2O	0	[M+H]+	123.0553	-3.2	4.64
.gamma.-Aminobutyric acid	C4H9NO2	0	[M+H]+	104.0706	-0.1	13.22
DL-Phenylalanine	C9H11NO2	0	[M+H]+	166.0863	-3.3	7.34
Butyryl-L-carnitine	C11H21NO4	0	[M+H]+	232.1543	-4	7.11
Creatine	C4H9N3O2	0	[M+H]+	132.0768	-4.2	12.08
L-Histidine	C6H9N3O2	0	[M+H]+	156.0768	-3.5	12.43
Hypoxanthine	C5H4N4O	0	[M+H]+	137.0458	-3.6	7.15
Cytosine	C4H5N3O	0	[M+H]+	112.0505	0.5	8.82
Phthalic anhydride	C8H4O3	0	[M+H]+	149.0233	-3.5	2.92
Pantothenic acid	C9H17NO5	0	[M+H]+	220.118	-4.3	6.58
4-Imidazoleacrylic acid	C6H6N2O2	0	[M+H]+	139.0502	-2.9	8.78
L-.gamma.-Glutamyl-L-glutamic Acid	C10H16N2O7	0	[M-H]-	275.0885	-4.6	12.8
myo-Inositol	C6H12O6	0	[M-H]-	179.0561	-7.9	13.75
Uridine diphosphate-N-acetylglucosamine	C17H27N3O17P2	0	[M-H]-	606.0743	-2	10.68
Phosphocholine	C5H14NO4P	0	[M+H]+	184.0733	-4.5	13.67
Glutathione, oxidized	C20H32N6O12S2	0	[M-H]-	611.1447	-2.1	13.68
2-Mercaptobenzothiazole	C7H5NS2	0	[M+H]+	167.9936	-3.7	3.62
Carnosine	C9H14N4O3	0	[M-H]-	225.0993	-5.8	13.83
DL-Tryptophan	C11H12N2O2	0	[M+H]+	205.0972	-4.2	8.4
L-Glutamine	C5H10N2O3	0	[M-H]-	145.0619	-11.5	12.14
Uridine monophosphate (UMP)	C9H13N2O9P	0	[M-H]-	323.0286	-4.3	11.1
L-Carnosine	C9H14N4O3	0	[M+H]+	227.1139	-4.3	13.81
Adenosine 5'-monophosphate	C10H14N5O7P	0	[M-H]-	346.0558	-4.4	10.24
Adenine	C5H5N5	0	[M-H]-	134.0472	-12.1	6.08
Choline	C5H13NO	0	[M+H]+	104.107	0.1	18.83
trans-4-Hydroxy-L-proline	C5H9NO3	0	[M+H]+	132.0655	-2.4	11.7
UDP-D-galactose	C15H24N2O17P2	0	[M-H]-	565.0478	-2.4	11.59
L-Arginine	C6H14N4O2	0	[M+H]+	175.119	-3.2	22.58
2-Methylbutyroylcarnitine	C12H23NO4	0	[M+H]+	246.17	-3.2	6.18
Pyrazinamide	C5H5N3O	0	[M+H]+	124.0505	12.6	4.68
N-.alpha.-Acetyl-L-arginine	C8H16N4O3	0	[M+H]+	217.1295	-4.2	12.36
L-Aspartic acid	C4H7NO4	0	[M-H]-	132.0302	-12.4	11.55
Glycerophosphocholine	C8H20NO6P	0	[M+H]+	258.1101	-4.3	12.56
Xylazine	C12H16N2S	0	[M+H]+	221.1107	-3.1	3.36
Choline cation	C5H14NO	0	[Cat]+	104.107	0.1	19.01
L-Malic acid	C4H6O5	0	[M-H]-	133.0142	-12.4	11.65
1-Octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine	C48H84NO8P	0	[M+H]+	834.6007	-3.4	2.82
1-Palmitoyl-2-docosahexaenoyl-sn-glycero-3-phosphocholine	C46H80NO8P	0	[M+H]+	806.5694	-2.9	2.78
Gluconic acid	C6H12O7	0	[M-H]-	195.051	-7.8	9.77
1,2-Didocosahexaenoyl-sn-glycero-3-phosphocholine	C52H80NO8P	0	[M+H]+	878.5694	-3.1	2.72
N-Acetyl-L-aspartic acid	C6H9NO5	0	[M+H]+	176.0554	-3.7	10.52
Trigonelline	C7H7NO2	1	[M+H]+	138.055	-4	9.78
Phosphocreatine	C4H10N3O5P	1	[M+H]+	212.0431	-3.7	11.54
(.+/-.)-Propionylcarnitine	C10H19NO4	1	[M+H]+	218.1387	-4.5	8.26
Lyso-PC(16:0)	C24H50NO7P	1	[M+H]+	496.3398	-2.8	3.29
Guanidylic acid (guanosine monophosphate)	C10H14N5O8P	1	[M-H]-	362.0507	-4.2	12.66
Pyrophosphate	H4O7P2	1	[M-H]-	176.936	-8.8	12.33
L-Citrulline	C6H13N3O3	2	[M+H-NH3]+	159.0764	-3.3	13.09
.gamma.-D-Glutamylglycine	C7H12N2O5	2	[M+H]+	205.0819	-3.4	11.89
Betaine	C5H11NO2	2	[M+H]+	118.0863	-0.5	9.56
DL-2-Aminoadipic acid	C6H11NO4	2	[M-H]-	160.0615	-9.6	11.76
1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine	C42H82NO8P	2	[M+H]+	760.5851	-2.9	3.51
Betaine aldehyde cation	C5H12NO	2	[Cat]+	102.0913	1.6	11.78
Galactonic acid	C6H12O7	2	[M-H]-	195.051	-7.8	9.77
Inosine	C10H12N4O5	2	[M-H]-	267.0735	-5.2	7.74
2-Butenoic acid, 3-methyl-	C5H8O2	2	[M+H]+	101.0597	1.9	13.45
1-Oleoyl-2-palmitoyl-sn-glycero-3-phosphocholine	C42H82NO8P	2	[M+H]+	760.5851	-2.6	3.07
L-Glutamic acid	C5H9NO4	2	[M+H]+	148.0604	-3.6	11.31
Guanine	C5H5N5O	2	[M+H]+	152.0567	-3.9	8.6
Vitamin C	C6H8O6	2	[M-H]-	175.0248	-9.8	10.07
Uracil	C4H4N2O2	2	[M+H]+	113.0346	0.4	6.75
L-Alanine, N-acetyl-	C5H9NO3	2	[M+H]+	132.0655	-2.4	11.72
3-hydroxy-3-methyl-Glutaric acid	C6H10O5	2	[M-H]-	161.0455	-9	10.15
Sodium lauryl sulfate	C12H25NaO4S	2	[M-H]-	287.1299	-14.8	2.56
D-myo-Inositol-4-phosphate	C6H13O9P	2	[M-H]-	259.0224	-4.8	12.75
Trimethylamine N-oxide	C3H9NO	2	[M+H]+	76.0757	5.4	11.71
Ergothioneine	C9H15N3O2S	2	[M+H]+	230.0958	-3.8	11.89
1-Octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine	C46H84NO8P	2	[M+H]+	810.6007	-3	3.01
Threonic acid	C4H8O5	2	[M-H]-	135.0299	-11.8	8.92
1-Methylnicotinamide cation	C7H9N2O	2	[Cat]+	137.0709	15	7.05
Uridine	C9H12N2O6	2	[M-H]-	243.0623	-5.2	6.72
2-Amino-1-phenylethanol	C8H11NO	2	[M+H-H2O]+	120.0808	-0.6	7.34
Adenosine	C10H13N5O4	2	[M+H]+	268.104	-4.6	6.03
Uric acid	C5H4N4O3	2	[M-H]-	167.0211	-9.4	8.73
Thioguanine	C5H5N5S	2	[M+H]+	168.0338	15.2	12.35
5-L-Glutamyl-L-alanine	C8H14N2O5	2	[M+H]+	219.0975	-4.3	11.2
N.epsilon.-Acetyl-L-lysine	C8H16N2O3	2	[M+H]+	189.1234	-3.5	10.55
L-Proline	C5H9NO2	2	[M+H]+	116.0706	-1.8	10.79
4-Guanidinobutanoic acid	C5H11N3O2	2	[M+H]+	146.0924	-4.1	12.77
2,2'-Thiodiethanol	C4H10O2S	2	[M+H]+	123.0474	0	0
1-Methyladenosine	C11H15N5O4	2	[M+H]+	282.1197	-4.2	9.82
(4E,7E,10Z,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoic acid	C22H32O2	2	[M-H]-	327.233	-3.8	2.83
Isoquinoline N-oxide	C9H7NO	2	[M+H]+	146.06	2.5	12.8
(3-Carboxypropyl)trimethylammonium cation	C7H16NO2	2	[Cat]+	146.1176	-4.5	12.64
Arachidonic Acid (peroxide free)	C20H32O2	2	[M-H]-	303.233	-4.1	2.83
(S)-2-Hydroxyglutarate	C5H8O5	2	[M-H]-	147.0299	-10.2	10.8
Oxypurinol	C5H4N4O2	2	[M-H]-	151.0261	-10.3	8.08
Mebendazole metabolite (2-Amino-5-benzoylbenzimidazole)	C14H11N3O	2	[M+H]+	238.0975	3.8	3.07
L-Histidine, 1-methyl-	C7H11N3O2	2	[M+H]+	170.0924	-4.1	10.64
Xanthine	C5H4N4O2	2	[M-H]-	151.0261	-10.3	8.08
8,11-eicosadiynoic acid	C20H32O2	2	[M-H]-	303.233	-4.1	2.83
4-Hydroxybenzaldehyde	C7H6O2	2	[M+H]+	123.0441	-1.3	9.91
Phosphoric acid, trimethyl ester	C3H9O4P	2	[M+H-CH3OH+H2O]+	127.0155	14.4	11.31
trans-3-Hydroxycinnamic acid	C9H8O3	2	[M+H-H2O]+	147.0441	-3.8	9.93
1-Stearoyl-2-hydroxy-sn-glycero-3-phosphocholine	C26H54NO7P	2	[M+H]+	524.3711	-2.4	3.23
L-.beta.-Homoserine	C4H9NO3	2	[M+H-H2O]+	102.055	1.4	11.36
1,5-Pentanediamine	C5H14N2	2	[M+H-NH3]+	86.0964	4.4	13.7
Cytidine 5'-diphosphocholine	C14H26N4O11P2	2	[M+H]+	489.1146	-2.7	12.42
Bethanechol cation	C7H17N2O2	2	[Cat]+	161.1285	8.4	13.01
3,4-Dihydroxymandelic acid	C8H8O5	2	[M-H-H2O]-	165.0193	-9.3	9.75
Isonicotinic acid	C6H5NO2	2	[M+H]+	124.0393	-0.8	6.06
Biopterin	C9H11N5O3	2	[M+H]+	238.0935	-1.1	2.85
DL-Methionine sulfoxide	C5H11NO3S	2	[M+H]+	166.0532	-3.9	10.96
Succinic acid	C4H6O4	2	[M-H]-	117.0193	-13.1	11.15
p-Coumaric acid	C9H8O3	2	[M+H-H2O]+	147.0441	-3.8	9.93
L-Threonine	C4H9NO3	2	[M+H-H2O]+	102.055	1.4	11.36
1-Octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine	C45H78NO8P	2	[M+H]+	792.5538	-2.8	3.6
2-Aminoisobutyric acid	C4H9NO2	2	[M+H]+	104.0706	0.9	10.21
Guanosine	C10H13N5O5	2	[M-H]-	282.0844	-4.9	9.15
1H-Indole-4-carboxaldehyde	C9H7NO	2	[M+H]+	146.06	-3	8.42
L-Serine	C3H7NO3	2	[M+H]+	106.0499	1.2	12.67
(N-(-2-Acetamido))-2-aminoethanesulfonic acid	C4H10N2O4S	2	[M-H]-	181.0289	-8	9.68
4-Methyl-1H-pyrazole	C4H6N2	2	[M+H]+	83.0604	5.1	12.34
Busan	C9H6N2S3	2	[M-CH2SCN]-	165.9791	-10.6	3.61
p-Phenetidine	C8H11NO	2	[M+H]+	138.0913	-2.5	9.68
Cytidine	C9H13N3O5	2	[M+H]+	244.0928	-3.7	8.8
L-Lysine	C6H14N2O2	2	[M+H]+	147.1128	8.1	12.64
DL-2-Methylglutamic acid	C6H11NO4	2	[M+H-H2O]+	144.0655	-2.9	11.68
4-Pyrimidine Methanamine (hydrochloride)	C5H7N3	2	[M+H]+	110.0713	0.2	12.41
2(5H)-Furanone	C4H4O2	2	[M+H]+	85.0284	4.6	9.53
Ethyl imidazole-2-carboxylate	C6H8N2O2	2	[M+H]+	141.0659	-3.2	7.93
NG,NG-Dimethyl-L-arginine	C8H18N4O2	2	[M+H]+	203.1503	-3.7	19.63
D-Lactic acid	C3H6O3	2	[M-H]-	89.0244	-14.8	7.27
Ala Gly Glu	C10H17N3O6	2	[M+H]+	276.119	-3.7	11.91
1,2-Dilinoleoyl-sn-glycero-3-phosphocholine	C44H80NO8P	2	[M+H]+	782.5694	-2.7	2.82
Benzyl alcohol	C7H8O	2	[M+H-H2O]+	91.0542	3	9.93
Ethionamide	C8H10N2S	2	[M-H]-	165.0492	-5.4	3.09
Ectoine	C6H10N2O2	2	[M+H]+	143.0815	-3.5	11.12
D-Pyroglutamic acid	C5H7NO3	2	[M+H]+	130.0499	-1.3	10.33
Benzamidine	C7H8N2	2	[M+H]+	121.076	13.8	7.38
Nonanoic acid	C9H18O2	2	[M-H]-	157.1234	-9.6	3.17
Creatinine	C4H7N3O	2	[M+H]+	114.0662	0.1	12.1
Adenylosuccinic acid	C14H18N5O11P	2	[M+H]+	464.0813	-3.1	14.81
1-Myristoyl-2-stearoyl-sn-glycero-3-phosphocholine	C40H80NO8P	2	[M+H]+	734.5694	-1.8	3.2
N-.alpha.-Acetyl-L-ornithine	C7H14N2O3	2	[M+H]+	175.1077	-4.1	11.09
Anthranilic acid	C7H7NO2	2	[M+H]+	138.055	-5.5	7.04
D-Proline	C5H9NO2	2	[M+H]+	116.0706	-1.8	10.79
4-Chlorobenzene-1,2-diamine	C6H7ClN2	2	[M+H-NH3]+	126.0105	0	0
DL-.beta.-Homoleucine	C7H15NO2	2	[M+H]+	146.1176	-4.5	12.64
3-Acetoxypyridine	C7H7NO2	2	[M+H]+	138.055	-2.6	8.36
Tris(hydroxymethyl)aminomethane	C4H11NO3	2	[M+H]+	122.0812	0.2	7.15
.beta.-Nicotinamide adenine dinucleotide	C21H27N7O14P2	2	[M+H]+	664.1164	-2.9	11
2-Pyridylacetic acid	C7H7NO2	2	[M+H]+	138.055	-5.5	7.04
1-(9Z-Octadecenoyl)-2-tetradecanoyl-sn-glycero-3-phosphocholine	C40H78NO8P	2	[M+H]+	732.5538	-2.6	2.82
N-Acetyl-L-alanine	C5H9NO3	2	[M-H]-	130.051	-12.1	10.5
1,2-Dihexadecanoyl-sn-glycero-3-phosphocholine	C40H80NO8P	2	[M+H]+	734.5694	-2.5	3.51
2-Aminobenzamide	C7H8N2O	2	[M+H]+	137.0709	-2.5	5.99
resorcinol	C6H6O2	2	[M-H]-	109.0295	-12.9	1.84
N,N-Diacetyl-O-methylhydroxylamine	C5H9NO3	2	[M+H]+	132.0655	-2.4	11.72
3'-Hydroxy-D-sepiapterin	C9H11N5O4	2	[M+H]+	254.0884	12.3	3.13
INDOLE-3-CARBINOL	C9H9NO	2	[M-H]-	146.0611	0	0
(.+/-.)-Hexanoylcarnitine	C13H25NO4	2	[M+H]+	260.1856	-3.6	5.09
O-Acetyl-L-serine	C5H9NO4	2	[M+H-H2O]+	130.0499	-1.3	10.33
1-Myristoyl-sn-glycero-3-phosphocholine	C22H46NO7P	2	[M+H]+	468.3085	-2.5	3.34
Acetylcholine cation	C7H16NO2	2	[Cat]+	146.1176	-2.4	11.85
Phenylacetaldehyde	C8H8O	2	[M+H-H2O]+	103.0542	1.7	7.36
Carbofuran	C12H15NO3	2	[M+H]+	222.1125	3.3	3.36
3-Pyridylacetic acid	C7H7NO2	2	[M+H]+	138.055	-5.5	7.04
1-(9Z-Octadecenoyl)-sn-glycero-3-phosphocholine	C26H52NO7P	2	[M+H]+	522.3554	-2.3	3.23
Allopurinol	C5H4N4O	2	[M+H]+	137.0458	-2.8	11.61
D-Mannosamine	C6H13NO5	2	[M+H-H2O]+	162.0761	-10.4	11.8
Triethanolamine	C6H15NO3	3	[M+H]+	150.1125	-3.1	7.15
Malic acid	C4H6O5	3	[M-H]-	133.0142	-11.6	12.68
6,7-Dimethylesculetin	C11H10O4	3	[M+H]+	207.0652	-1.9	3.05
Lactose	C12H22O11	3	[M+Na]+	365.1054	-2.6	12.18
Dimethylglycine	C4H9NO2	3	[M-H]-	102.0561	-14.2	11.32
Adenine, N6-methyl	C6H7N5	3	[M+H]+	150.0774	-3.5	9.78
L-Isoleucine	C6H13NO2	3	[M-H]-	130.0874	-11.9	8.04
Morantel	C12H16N2S	3	[M+H]+	221.1107	14.9	6.39
Linoleic Acid-d4	C18H28D4O2	3	[M-H]-	283.2559	0	0
1-Octadecanoyl-2-octadecenoyl-sn-glycero-3-phosphocholine	C44H86NO8P	3	[M+H]+	788.6164	-2.9	3.51
Embelin	C17H26O4	4	[M-H]-	293.1758	-4.2	2.99
Ammeline	C3H5N5O	4	[M+H]+	128.0567	-0.7	2.71
TUBERSTEMONINE	C22H33NO4	4	[M+H]+	376.2482	0	0
Vaccenic acid	C18H34O2	4	[M-H]-	281.2486	-4.6	2.83
L-2-Hydroxyglutaric acid	C5H8O5	5	[M-H]-	147.0299	-10.2	10.8
(R)-(+)-2-Pyrrolidone-5-carboxylic acid	C5H7NO3	5	[M-H]-	128.0353	-12.6	11.32
2-Hexyldecanoic acid	C16H32O2	5	[M-H]-	255.233	-4.5	4.16
8-methyl Nonanoic acid	C10H20O2	5	[M-H]-	171.1391	-8.5	3.07
Myristic acid	C14H28O2	5	[M-H]-	227.2017	-5.5	2.89
Linoleic acid	C18H32O2	5	[M-H]-	279.233	-4.1	2.86
thio-m-Toluthioamide	C8H9NS	6	[M+H]+	152.0528	0	0
2-Benzoylbenzoic acid	C14H10O3	6	[M+H-H2O]+	209.0597	14.8	3.01
Normorphine	C16H17NO3	7	[M+H]+	272.1281	7.6	3.2
3,5-Dicarbethoxy-1,4-dihydrocollidine	C14H21NO4	7	[M-H]-	266.1398	0	0
Ile Glu His Lys	C23H39N7O7	7	[M+H]+	526.2984	-12.5	3.2
7-ketocholesterol	C27H44O2	7	[M+H]+	401.3414	7.2	3.15
TRIPTOPHENOLIDE	C20H24O3	7	[M-H]-	311.1653	7.8	2.33
2-Methyl-1-Pyrroline	C5H9N	7	[M+H]+	84.0808	5	10.1
Phenylpiperazine	C10H14N2	7	[M+H]+	163.123	-2.3	11.76
D-myo-Inositol-1,3-diphosphate	C6H14O12P2	8	[M-H+2Na]+	384.9672	3.3	2.69
Diethylstilbestrol	C18H20O2	8	[M-H]-	267.1391	12.9	2.78
Nicotinamide N-oxide	C6H6N2O2	8	[M+H]+	139.0502	10	9.78
4-Hydroxybenzyl cyanide	C8H7NO	8	[M-H]-	132.0455	-11.3	6.76
1,2-Benzenedicarboxylic acid	C8H6O4	8	[M+H-H2O]+	149.0233	-3.5	2.92
Glutathione	C10H17N3O6S	8	[M-H]-	306.0765	-3.7	10.95
4-formyl Indole	C9H7NO	8	[M-H]-	144.0455	13.3	4.29
Isolauric acid	C12H24O2	8	[M-H]-	199.1704	-7.3	2.94
Methyl 1-aminocyclopropanecarboxylate	C5H9NO2	8	[M+H]+	116.0706	0	8.4
Lauric acid	C12H24O2	8	[M-H]-	199.1704	-7.3	2.94
CMPF	C12H16O5	9	[M+H]+	241.1071	-3.5	2.97
7-Methylguanine	C6H7N5O	9	[M+H]+	166.0723	-3.8	6.69
L-Valine	C5H11NO2	9	[M+H]+	118.0863	-2.2	10.73
1-Hydroxy-2-naphthoic acid	C11H8O3	9	[M-H]-	187.0401	2.3	7.02
TG003	C13H15NO2S	9	[M+H]+	250.0896	10.7	4.54
Sarcosine	C3H7NO2	9	[M-H]-	88.0404	-14.8	11.94
Tyr-Ser	C12H16N2O5	9	[M+H]+	269.1132	-5.9	6.03
Aminoguanidine	CH6N4	9	[M+H]+	75.0665	-9.6	10.68
L-Fucitol	C6H14O5	10	[M+Na]+	189.0733	-0.8	8.4
Propiolic acid	C3H2O2	10	[M-H]-	68.9982	-4.4	3.45
4-Methylmethcathinone	C11H15NO	10	[M+H-H2O]+	160.1121	0.2	13.05
Glycine	C2H5NO2	10	[M-H]-	74.0248	-15.6	12.72
S(-)-Cathinone	C9H11NO	10	[M+H-H2O]+	132.0808	-2.8	13.2
ISOEUGENITOL	C11H10O4	11	[M+H]+	207.0652	-1.9	3.05
EUGENITOL	C11H10O4	11	[M+H]+	207.0652	-1.9	3.05
Nicergoline	C24H26BrN3O3	11	[M+H]+	484.123	-14.3	12.55
Cumylamine	C9H13N	11	[M+H-NH3]+	119.0855	-0.2	9.4
(2S,3S)-(-)-3-Phenylglycidol	C9H10O2	11	[M+H-H2O]+	133.0648	-11.2	11.8
L-Homoserine	C4H9NO3	11	[M+H]+	120.0655	-0.2	11.56
6-Aminocaproic acid	C6H13NO2	11	[M+H]+	132.1019	14.3	12.05
Benzaldehyde, 2-hydroxy-4-methoxy-	C8H8O3	11	[M+H]+	153.0546	-8.6	9.12
Allopurinol riboside	C10H12N4O5	11	[M+H]+	269.088	-4.3	7.8
PPOH	C15H18O3	12	[M+Na]+	269.1148	-12	6.03
2-Linoleoylglycerol	C21H38O4	12	[M+Na]+	377.2662	-12.5	2.92
o-Cresol	C7H8O	12	[M-H]-	107.0502	4.3	0.93
Tetramethylammonium cation	C4H12N	12	[Cat]+	74.0964	6.4	25.22
Glu-Met	C10H18N2O5S	12	[M+H]+	279.1009	-3.7	9.12
Dimethylmalonic acid	C5H8O4	12	[M-H]-	131.035	-3.7	2.56
2-Hydroxy-4-methylbenzoic acid	C8H8O3	12	[M+H]+	153.0546	-8.6	8.6
METHACHOLINE	C8H17NO2	12	[M+H]+	160.1332	-4.4	13.01
Pyridoxal	C8H9NO3	12	[M+H]+	168.0655	-3.1	8.27
L-Leucine	C6H13NO2	12	[M+H]+	132.1019	-3.1	8.06
5-Aminovaleric acid	C5H11NO2	12	[M+H]+	118.0863	-0.5	12.51
2-Amino-m-cresol	C7H9NO	12	[M+Na]+	146.0576	14.8	12.73
diethyl 2,6-dimethyl-4-oxo-4h-pyran-3,5-dicarboxylate	C13H16O6	13	[M+H]+	269.102	15	6.1
1,2-Di-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine	C44H84NO8P	13	[M+Na]+	808.5827	-7.3	2.78
Eflornithine	C6H12F2N2O2	14	[M+H-NH3]+	166.0674	0	0
DL-.beta.-Leucine	C6H13NO2	14	[M+H]+	132.1019	14.3	12.05
Diethyl phthalate	C12H14O4	14	[M+H]+	223.0965	-4	2.95
3-Hydroxykynurenine	C10H12N2O4	14	[M+H]+	225.087	-3.5	3.12
1-Stearoyl-2-myristoyl-sn-glycero-3-phosphocholine	C40H80NO8P	14	[M+H]+	734.5694	-2.8	3.06
DEA	C4H11N	14	[M+H]+	74.0964	6.4	24.14
DIHYDRO TANSHINONE	C18H14O3	14	[M+H]+	279.1016	-2.8	2.9
(R)-Butaprost, free acid	C23H38O5	14	[M+H-H2O]+	377.2686	0	0
O-Phosphorylethanolamine	C2H8NO4P	14	[M-H]-	140.0118	-11.6	13.08
S-(5'-Adenosyl)-L-homocysteine	C14H20N6O5S	14	[M+H]+	385.1289	-4.6	10.46
Dipicolinic acid	C7H5NO4	14	[M+H-H2O]+	150.0186	-7.1	3.13
N-Methyl-2-pyrrolidinone	C5H9NO	14	[M+H]+	100.0757	2.1	12.51
1,5-Diaminonaphthalene	C10H10N2	14	[M+H]+	159.0917	-2.4	8.38
4-Ethynylaniline	C8H7N	15	[M-H]-	116.0506	14.9	3.13
2-Pyrrolidinone	C4H7NO	15	[M+H]+	86.06	4.2	11.68
Dihydralazine	C8H10N6	15	[M+H]+	191.104	-11.4	11.49
3-(Cyclohexylamino)-2-hydroxy-1-propanesulfonic acid	C9H19NO4S	15	[M-H]-	236.0962	-5.5	2.96
Crotonic acid	C4H6O2	15	[M+H]+	87.0441	2.8	13.22
Pyruvate	C3H4O3	15	[M-H]-	87.0088	-14.6	9.99
4-Hydroxybutanoic acid lactone	C4H6O2	15	[M+H]+	87.0441	2.8	13.22
DL-Norleucine methyl ester	C7H15NO2	15	[M+H]+	146.1176	-8.6	12.85
Phospho(enol)pyruvic acid	C3H5O6P	15	[M-H]-	166.9751	12	3.61
6-Methoxychromanone	C10H10O3	15	[M+H]+	179.0703	-1.5	3.23
Lidocaine	C14H22N2O	15	[M+H]+	235.1805	-3.4	2.99
Ureidosuccinic acid	C5H8N2O5	15	[M-H]-	175.036	3.2	10.5
2,2-Dimethylsuccinic acid	C6H10O4	15	[M-H]-	145.0506	-0.2	0.73
Phosphoric acid	H3O4P	15	[M-H]-	96.9696	-14.7	12.22
APIOLE	C12H14O4	15	[M+H]+	223.0965	-4	2.95
trans-2-Phenylcyclopropylamine	C9H11N	15	[M+H-NH3]+	117.0699	-4.1	10.79
4-Ethoxy-6-fluorocoumarin	C11H9FO3	15	[M+H]+	209.0608	9.8	3.07
Benzhydrol	C13H12O	15	[M+H-H2O]+	167.0855	-14.5	7.3
4,6-Diamino-5-formamidopyrimidine	C5H7N5O	15	[M+H]+	154.0723	10.1	11.25
Psilocybin	C12H17N2O4P	15	[M-H]-	283.0853	3.5	9.15
Perchloric acid	ClHO4	15	[M-H]-	98.9491	0	0
4-Aminomethylindole	C9H10N2	15	[M+H]+	147.0917	-2.5	12.68
N.epsilon.-Methyl-L-lysine	C7H16N2O2	16	[M+H-NH3]+	144.1019	-2.1	9.26
12-HYDROXY-4,4-BISNOR-4,8,11,13-PODOCARPATETRAEN-3-ONE	C15H16O2	16	[M+H]+	229.1223	-4.8	13.21
5-Nitro-2-toluidine	C7H8N2O2	16	[M+H]+	153.0659	-2.3	8.42
Coniferyl alcohol	C10H12O3	16	[M+H-H2O]+	163.0754	-3.4	8.21
Tramadol	C16H25NO2	16	[M+H-H2O]+	246.1852	0	0
L-Lactic acid	C3H6O3	17	[M-H]-	89.0244	-14.8	6.76
(2-Aminothiazol-4-yl)acetic acid	C5H6N2O2S	17	[M+H]+	159.0223	0	0
Phenol, o-amino-	C6H7NO	17	[M+H]+	110.06	1.4	12.47
Tyr-Val-Lys	C20H32N4O5	17	[M+2H]2+	205.1259	-2	9.53
7-Methoxychromanone	C10H10O3	17	[M+H]+	179.0703	-1.5	3.23
O-Methyl-DL-serine	C4H9NO3	17	[M+H]+	120.0655	-0.2	11.56
DL-2,3-Diaminopropionic acid	C3H8N2O2	17	[M+H-NH3]+	88.0393	3.3	10.52
L-Pipecolic acid	C6H11NO2	17	[M+H]+	130.0863	-2	9.33
Tetramethylthiuram disulfide	C6H12N2S4	17	[M+H]+	240.9956	-3.8	2.98
Mexiletine	C11H17NO	17	[M+H-NH3]+	163.1117	-15	11.89
trans-4-(Aminomethyl)cyclohexanecarboxylic acid	C8H15NO2	17	[M+H]+	158.1176	-3.5	8.77
1-Palmitoyl-2-myristoyl-sn-glycero-3-phosphocholine	C38H76NO8P	17	[M+H]+	706.5381	-2.5	2.87
Argininosuccinic acid	C10H18N4O6	17	[M+H]+	291.1299	-4.5	13.44
Sulfuric acid	H2O4S	17	[2M-3H+2Na]-	238.8914	-3.3	16.77
Tryptamine	C10H12N2	17	[M+H-NH3]+	144.0808	-2.6	8.4
Palmitoyl-L-carnitine cation	C23H46NO4	17	[Cat]+	400.3421	-3.1	3.15
4-Nitrobenzoic acid	C7H5NO4	17	[M-H]-	166.0146	10.9	6.13
Eseroline	C13H18N2O	17	[M+H]+	219.1492	-4.1	8.03
Thiazolidine-2-carboxylic acid	C4H7NO2S	17	[M+H]+	134.027	-3.2	5.96
Nicotinuric acid	C8H8N2O3	17	[M+H]+	181.0608	-12.5	3.07
Hypotaurine	C2H7NO2S	17	[M+H]+	110.027	0.7	12.33
4-Hydroxy-2-methoxybenzaldehyde	C8H8O3	17	[M+H]+	153.0546	-8.6	8.6
1,2-dipalmitoyl-sn-glycero-3-PC	C40H80NO8P	17	[M+H]+	734.5694	-2.1	4.21
D-Glucosamine	C6H13NO5	17	[M+H-H2O]+	162.0761	-10.4	11.8
Piracetam	C6H10N2O2	17	[M+H-NH3]+	126.055	-6	11.36
1-Aminocyclohexanecarboxylic acid	C7H13NO2	17	[M+H]+	144.1019	-2.1	9.26
Pindolol	C14H20N2O2	17	[M+H]+	249.1598	-6.2	9.57
Lauroyl L-carnitine	C19H37NO4	17	[M+H]+	344.2795	-3.3	3.34
N-Methylnicotinic acid cation	C7H8NO2	17	[Cat]+	138.055	-2.6	8.36
L-Norleucine	C6H13NO2	17	[M+H]+	132.1019	14.3	12.05
N-HISTIDYL-2-AMINONAPHTHALENE (.beta.NA)	C16H16N4O	17	[M-H]-	279.1251	2.7	2.89
Citraconic acid	C5H6O4	17	[M-H]-	129.0193	-11.9	10.82
Benzaldehyde	C7H6O	17	[M+H-CO-H2+H2O]+	95.0491	2.7	9.91
1-Hexadecanoyl-2-octadecanoyl-sn-glycero-3-phosphocholine	C42H84NO8P	17	[M+H]+	762.6007	-1.6	3.8
1-Myristoyl-2-palmitoyl-sn-glycero-3-phosphocholine	C38H76NO8P	17	[M+H]+	706.5381	-2.5	2.87
L-Asparagine	C4H8N2O3	17	[M-H]-	131.0462	-11.6	12.17
cyclobenzaprine	C20H21N	17	[M+H]+	276.1747	0	0
(.+/-.)-Myristoylcarnitine	C21H41NO4	17	[M+H]+	372.3108	-3.9	3.23
3-(N-Morpholino)-2-hydroxypropane sulfonic acid	C7H15NO5S	17	[M+H-H2O]+	208.0638	-8.2	2.99
Gly-Pro	C7H12N2O3	17	[M+H]+	173.0921	-3.3	10.04
Tetramethylthiourea	C5H12N2S	17	[M+H]+	133.0794	1.5	12.12
5'-Deoxy-5'-<WBR>(methylthio)adenosine	C11H15N5O3S	17	[M+H]+	298.0968	-3.5	3.91
Pyrrole-2-carboxylic acid	C5H5NO2	17	[M-H]-	110.0248	-13.2	15.58
5-Methoxytryptophol	C11H13NO2	17	[M+H]+	192.1019	-4.2	9.85
N-Methyl-L-glutamate	C6H11NO4	17	[M+H]+	162.0761	-10.4	11.8
trans-Cinnamic acid	C9H8O2	18	[M+H]+	149.0597	-3.4	11.08
3-Furoic acid	C5H4O3	18	[M-H]-	111.0088	-13.2	13.73
.delta.-Valerolactam	C5H9NO	18	[M+H]+	100.0757	2.1	12.51
2-Ketobutyric acid	C4H6O3	18	[M+H]+	103.039	2.2	11.8
AL 34662	C10H13N3O	18	[M-H]-	190.0986	-8.9	9.92
.epsilon.-Caprolactam	C6H11NO	18	[M+H]+	114.0913	1.4	0.28
AS-1269574	C13H14BrN3O	18	[M+H]+	308.0393	10.4	2.78
7-chlorothieno[2,3-c]Pyridine	C7H4ClNS	18	[M+H]+	169.9826	13.1	3.43
L-Homocitrulline	C7H15N3O3	18	[M-H]-	188.1041	-15.2	3.31
Benzoic acid, 2,6-dihydroxy-	C7H6O4	18	[M+H-H2O]+	137.0233	8.6	7.8
(R)-3-Hydroxybutyric acid	C4H8O3	18	[M-H]-	103.0401	-14.3	7.01
Pyrocatechol	C6H6O2	18	[M-H]-	109.0295	-12	4.37
Methylsuccinic acid	C5H8O4	18	[M-H]-	131.035	0.1	12.17
D(-)-.beta.-hydroxy butyric acid	C4H8O3	18	[M-H]-	103.0401	-14.3	7.01
1H-1,2,4-Triazol-3-amine	C2H4N4	18	[M+H]+	85.0509	14.4	11.48
Ser-Pro-Lys	C14H26N4O5	18	[M+H]+	331.1976	-11.8	2.99
beta-D-Glucosamine	C6H13NO5	18	[M+Cl]-	214.0488	-7.8	12.89
N.alpha.-Acetyl-L-glutamine	C7H12N2O4	18	[M+H]+	189.087	-4.1	8.1
DL-Ornithine	C5H12N2O2	18	[M+H]+	133.0972	-2.7	20.46
N-Acetylpyrrolidine	C6H11NO	19	[M+H]+	114.0913	-0.4	3.75
1,2-Dipalmitoyl-sn-glycero-3-phosphoethanolamine-N-methyl	C38H76NO8P	19	[M+H]+	706.5381	-2.5	2.87
Isonicotinamide	C6H6N2O	20	[M+H]+	123.0553	-1.5	8.98
L-Histidinol	C6H11N3O	20	[M+H-H2O]+	124.0869	-1.8	8.77
Clomazone	C12H14ClNO2	20	[M+H]+	240.0786	-3.3	3.46
2,6-Diaminopimelic acid	C7H14N2O4	20	[M+H]+	191.1026	-4.4	11.49
4-Aminobenzoic acid	C7H7NO2	20	[M+H]+	138.055	-2.6	8.36
3-Sulfinoalanine	C3H7NO4S	20	[M-H]-	152.0023	-10.6	10.87
N-Methyl-.alpha.-aminoisobutyric acid	C5H11NO2	20	[M+H]+	118.0863	-0.5	12.51
2-Aminobenzenecarbohydroxamic acid	C7H8N2O2	20	[M+H]+	153.0659	-3.6	5.05
AICAR	C9H14N4O5	21	[M+H]+	259.1037	9.3	12.58
.beta.-D-Glucopyranose, 1,6-anhydro-	C6H10O5	21	[M+H-H2O]+	145.0495	-3	8.4
Maleic acid	C4H4O4	22	[M-H]-	115.0037	-12.9	11.65
(3-amino-1H-1,2,4-triazol-5-yl)methanol	C3H6N4O	22	[M+H]+	115.0614	14.4	7.14
Oxymatrine	C15H24N2O2	22	[M+H-H2O]+	247.1805	0	0
Cyanuric acid	C3H3N3O3	22	[M-H]-	128.0102	-11.4	7.58
Aconitic acid	C6H6O6	22	[M-H]-	173.0092	-9	13.17
Palmitoylcarnitine	C23H45NO4	22	[M+H]+	400.3421	-3.1	3.15
5-Methyl-5,6-Dihydrouracil	C5H8N2O2	22	[M+H]+	129.0659	-2	2.99
DMPO	C6H11NO	22	[M+H]+	114.0913	-0.4	3.75
N-Ethylmaleimide	C6H7NO2	22	[M+H]+	126.055	-6	11.36
S-Methylisothiourea	C2H6N2S	22	[M+H]+	91.0324	0	0
4-Nitroquinoline-1-oxide	C9H6N2O3	22	[M+H]+	191.0451	13.5	5.79
4-(2-Hydroxyethyl)piperazine-1-ethanesulfonic acid	C8H18N2O4S	22	[M+H]+	239.106	-2.5	3.03
Thiosulfuric acid	H2O3S2	22	[M-H]-	112.9373	-13.8	14.99
Pyrimidin-4-yl-Methanol	C5H6N2O	22	[M-H]-	109.0407	-14.1	5.8
4-(Dimethylamino)cinnamaldehyde	C11H13NO	22	[M+H]+	176.107	-3.9	12.76
Diisopropylethylamine	C8H19N	22	[M+H]+	130.159	-3.3	6.6
p-Hydroxytriamterene	C12H11N7O	22	[M+H]+	270.1098	-9.2	6.1
2'-Hydroxy-5'-methylchalcone	C16H14O2	22	[M+H]+	239.1067	-5.3	3.03
1,3-Dicyclohexylurea	C13H24N2O	22	[M+Na]+	247.1781	0	0
Mesaconic acid	C5H6O4	22	[M-H]-	129.0193	-11.9	10.82
Oleoyl L-carnitine	C25H47NO4	23	[M+H]+	426.3578	-3.2	3.15
Thifensulfuron-methyl	C12H13N5O6S2	23	[M-H]-	386.0235	0.4	13.29
D-Saccharic acid 1,4-lactone	C6H8O7	23	[M-H]-	191.0197	-8	6.99
2,3-Pyridinedicarboxylic anhydride	C7H3NO3	23	[M+H]+	150.0186	-7.1	3.13
N,N-Bis(2-hydroxyethyl)glycine	C6H13NO4	23	[M+Na]+	186.0737	-4.2	13.67
2-Aminoethyl dihydrogen phosphate	C2H8NO4P	23	[2M+H]+	283.0455	-3.8	13.07
Ethyl hydrogen sulfate	C2H6O4S	23	[M-H]-	124.9914	-12.8	7.24
Pyruvic acid	C3H4O3	23	[M+H]+	89.0233	0	0
Diethyl methylphosphonate	C5H13O3P	23	[M+H]+	153.0675	-14.4	5.05
6-Hydroxy-4-methylcoumarin	C10H8O3	23	[M+H]+	177.0546	-2.9	2.92
Dodecanoylcarnitine	C19H37NO4	23	[M+H]+	344.2795	-3.3	3.34
Trifluoroacetic acid	C2HF3O2	23	[M-H]-	112.9856	-14.1	3.36
Resveratrol 3-O-D-glucuronide	C20H20O9	24	[M+Na]+	427.1	-14.2	13.39
Allantoic acid	C4H8N4O4	24	[M+H]+	177.0618	-10.9	2.73
Pralidoxime cation	C7H9N2O	24	[Cat-H2O]+	119.0604	-0.6	4.62
Butanoic acid, 2-amino-, (S)-	C4H9NO2	24	[M+H]+	104.0706	0.9	11.68
Ala-Glu	C8H14N2O5	25	[M+H]+	219.0975	-3.9	7.5
5-Methoxytryptamine	C11H14N2O	25	[M+H-NH3]+	174.0913	-4.3	9.91
1,2-Di(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine	C49H74NO8P	25	[M+H]+	836.5225	-3	2.72
4,4'-Sulfonylbisphenol	C12H10O4S	25	[2M-H]-	499.0527	-5.2	11.39
7-Azaindole	C7H6N2	26	[M+H]+	119.0604	-0.6	4.62
(4-Aminobutyl)phosphonic acid	C4H12NO3P	26	[M-H]-	152.0482	0	11.01
Ala-Ala-Lys	C12H24N4O4	26	[M+2H]2+	145.0972	14.1	9.92
Medazepam	C16H15ClN2	26	[M+H-CH3N]+	242.0731	6.6	3.48
Benzylphosphonic acid	C7H9O3P	26	[2M+H]+	345.0651	-12.6	15.63
Phe4Cl-Tyr-OH	C23H19ClN2O7	26	[M+H]+	471.0954	-6.3	2.86
3-Dehydroquinic acid	C7H10O6	26	[M-H]-	189.0405	1.8	5.92
3-(2,3-Dichlorophenyl)-1,1-dimethylurea	C9H10Cl2N2O	26	[M+H]+	233.0243	13.3	4.57
6-Methoxychromone	C10H8O3	26	[M+H]+	177.0546	-2.9	2.92
2-methyl-3-Pyrimidin-2-yl-Propionic Acid	C8H10N2O2	26	[M+H]+	167.0815	7.8	7.27
Ile Thr	C10H20N2O4	26	[M+H]+	233.1496	5.6	7.07
2-Benzothiazole	C7H5NS	26	[M+H]+	136.0215	-2.6	3.74
Ile-Thr	C10H20N2O4	26	[M+H]+	233.1496	5.6	7.07
Carbamoyl phosphate	CH4NO5P	26	[M-H]-	139.9754	-9.5	10.03
Dapsone	C12H12N2O2S	26	[M-H+H2O]-	265.0652	7	2.78
3-Hexyne-2,5-diol, 2,5-dimethyl-	C8H14O2	26	[M+Na]+	165.0886	-7.3	13.43
Drazoxolon	C10H8ClN3O2	26	[M+H]+	238.0378	-15	3.14
2,3-Dihydroxy-3-methylbutyric acid	C5H10O4	26	[M-H]-	133.0506	-1.8	0.89
Fluopicolide	C14H8Cl3F3N2O	26	[M+H]+	382.9727	15.1	2.86
DL-.beta.-Homophenylalanine	C10H13NO2	26	[M+H-NH3]+	163.0754	-4	8.64
Thr-Leu	C10H20N2O4	26	[M+H]+	233.1496	5.6	7.07
Thr Leu	C10H20N2O4	26	[M+H]+	233.1496	5.6	7.07
Benzoic acid, 2-fluoro-	C7H5FO2	26	[M+H-H2O]+	123.0241	-5.4	4.62
Acetyl-L-tyrosine	C11H13NO4	26	[M+H]+	224.0917	11.9	3.06
3-Hydroxy-4-methoxycinnamic acid	C10H10O4	26	[M+H-H2O]+	177.0546	-2.9	2.92
Desmethylketamine	C12H14ClNO	26	[M+H]+	224.0837	-3.4	3.12
Butylphosphonic acid	C4H11O3P	26	[M-H]-	137.0373	13.8	11.5
N-Methyl-D-aspartic acid	C5H9NO4	26	[M+H]+	148.0604	-3.6	11.31
Cys-Pro-Lys	C14H26N4O4S	26	[M+2H]2+	174.091	-2.4	9.91
Phaclofen	C9H13ClNO3P	26	[M-H-NH3]-	230.9983	-11.8	2.99
meso-Erythritol	C4H10O4	26	[M-H]-	121.0506	-1.1	0.6
Ser Gly	C5H10N2O4	26	[M+H]+	163.0713	7.8	8.44
2,2'-Diaminodiphenyldisulfide	C12H12N2S2	26	[M+H]+	249.0515	6.1	10.25
Pyroquilon	C11H11NO	26	[M+H]+	174.0913	-4.3	9.91
D-Lyxose	C5H10O5	26	[M+H]+	151.0601	7.3	8.7
Uridine 5'-monophosphate	C9H13N2O9P	26	[M+H-H2O]+	307.0326	-3.2	7.37
3-METHOXYCATECHOL	C7H8O3	26	[M-H]-	139.0401	-10.6	9.11
.alpha.-Methyl cinnamic acid	C10H10O2	26	[M+H]+	163.0754	-3.4	8.21
(S)-Desoxy-D2PM	C17H19N	26	[M+H]+	238.159	12.9	3.1
17-Phenyl trinor prostaglandin F2.alpha. cyclohexylamide	C29H43NO4	26	[M+H-H2O]+	452.3159	10.1	2.86
(2-Mercaptopropionylamino)acetic acid	C5H9NO3S	26	[M+H-H2O]+	146.027	-2.9	10.34
EPIGALLOCATECHIN	C15H14O7	26	[M-H]-	305.0667	2.4	13.67
Seleno-L-methionine	C5H11NO2Se	26	[M-H]-	195.9882	11.6	10.87
N-[Tris(hydroxymethyl)methyl]-3-amino-2-hydroxypropanesulfonic acid	C7H17NO7S	26	[M-H-H2O]-	240.0547	2.8	15.75
Clofarabine	C10H11ClFN5O3	26	[M+H]+	304.0607	14.4	15.59
Benzeneacetic acid, .alpha.-ethyl-	C10H12O2	26	[M+H]+	165.091	-7.3	13.65
1-(4-Methoxyphenyl)-2-propanone	C10H12O2	26	[M+H]+	165.091	0	0
Ala-Trp-OH	C19H17N3O6	26	[M+H]+	384.119	-14.6	10.57
ALBIZZIINE	C4H9N3O3	26	[M+H]+	148.0717	9	12.22
PyroGlu-Phe	C14H16N2O4	26	[M+H]+	277.1183	10.2	11.95
1-Butyl-3-methylimidazolium	C8H15N2	26	[Cat]+	139.123	-5.6	7.98
Pro-Ala-Arg	C14H26N6O4	26	[M+2H]2+	172.1081	-3.8	2.93
Tropic acid	C9H10O3	26	[M+H-H2O]+	149.0597	-3.4	11.08
Isopentenyl pyrophosphate	C5H12O7P2	26	[M-H-H2O]-	226.988	0	0
S-(5'-Adenosyl)-L-methionine cation	C15H23N6O5S	26	[Cat]+	399.1445	-3.3	14.05
Thiacloprid	C10H9ClN4S	26	[M+H]+	253.0309	1.5	11.35
(.+/-.)-Clopidogrel	C16H16ClNO2S	26	[M+H]+	322.0663	0	0
Gly Asp Asp	C10H15N3O8	26	[M+H]+	306.0932	2.6	12.53
DIHYDROROBINETIN	C15H12O7	27	[M-H]-	303.051	9.5	15.6
N-formylanthranilic acid	C8H7NO3	27	[M+H]+	166.0499	-3.4	3.07
Syringic acid	C9H10O5	27	[M+H-H2O]+	181.0495	-4.1	3.07
2-Mercaptoethanesulfonic acid	C2H6O3S2	27	[M-H]-	140.9686	-15.3	22.31
Gly-Val	C7H14N2O3	27	[M+H]+	175.1077	11.3	7.35
N-Nitrosopyrrolidine	C4H8N2O	27	[M+H]+	101.0709	1.6	0.89
4-Formylbenzonitrile	C8H5NO	28	[M+H]+	132.0444	12.2	12.05
S-Methyl-L-thiocitrulline	C7H15N3O2S	28	[M+H]+	206.0958	-8.6	8.4
Pro Asp Arg	C15H26N6O6	28	[M+H]+	387.1987	-14.6	3.12
1-ACETYLPIPERIDINE	C7H13NO	28	[M+H]+	128.107	-2.3	7.18
5-Bromouracil	C4H3BrN2O2	28	[M-H]-	188.9305	0	0
4-HYDROXYPHENYL-2-BUTANONE	C10H12O2	28	[M+H]+	165.091	-3.1	12.16
Ornithine	C5H12N2O2	29	[M+H]+	133.0972	11.6	8.04
Retinaldehyde	C20H28O	29	[M+H]+	285.2213	-3.1	2.84
Paraoxon	C10H14NO6P	29	[M+H]+	276.0632	11	15.68
1-Nitro-2-phenoxybenzene	C12H9NO3	29	[M+H]+	216.0655	-14.9	12.89
3-Cyano-7-ethoxycoumarin	C12H9NO3	29	[M+H]+	216.0655	-14.9	12.89
Glu Thr Thr	C13H23N3O8	29	[M+H]+	350.1558	-3.7	12.48
His Gly His	C14H19N7O4	29	[M+H]+	350.1571	-7.5	12.48
METABOLITES_END
#END