#METABOLOMICS WORKBENCH anderbra_20230502_093501 DATATRACK_ID:3996 STUDY_ID:ST003302 ANALYSIS_ID:AN005411 PROJECT_ID:PR002052
VERSION 1
CREATED_ON July 7, 2024, 6:25 pm
#PROJECT
PR:PROJECT_TITLE Untargeted Dialysate Metabolomics Identification and Detection of Novel
PR:PROJECT_TITLE Neurochemicals via Benzoyl Chloride Derivatization
PR:PROJECT_SUMMARY This study combines these strategies to obtain in-depth untargeted chemical
PR:PROJECT_SUMMARY identification of dialysate. We target the rat dorsal and ventral striatum,
PR:PROJECT_SUMMARY given its importance in motivation, movement, and reward processing and identify
PR:PROJECT_SUMMARY 489 compounds. Despite the depth of analysis, many well-known neurochemicals,
PR:PROJECT_SUMMARY such as all neurotransmitters, were not identified in the untargeted method.
PR:PROJECT_SUMMARY These compounds could be detected using BzCl derivation in a targeted method
PR:PROJECT_SUMMARY though. By tracking isotopic BzCl feature pair detection and filtering of MS/MS
PR:PROJECT_SUMMARY spectra by known benzoyl fragment ions, we found 872 unique features in
PR:PROJECT_SUMMARY dialysate suggesting many unknown compounds remain to be identified in
PR:PROJECT_SUMMARY dialysate.
PR:INSTITUTE University of Michigan
PR:LAST_NAME Anderson
PR:FIRST_NAME Brady
PR:ADDRESS 930 N. University Ann Arbor, MI 48109
PR:EMAIL anderbra@umich.edu
PR:PHONE 6519256798
PR:FUNDING_SOURCE NIH (NINDD,NIEHS)
PR:PUBLICATIONS to be updated later
PR:CONTRIBUTORS Brady Anderson, Pavlo Popov, Amanda Cicali, Adana Nwamba, Charles R. Evans,
PR:CONTRIBUTORS Robert T. Kennedy
#STUDY
ST:STUDY_TITLE Untargeted Dialysate Metabolomics Identification and Detection of Novel
ST:STUDY_TITLE Neurochemicals via Benzoyl Chloride Derivatization
ST:STUDY_SUMMARY This study combines these strategies to obtain in-depth untargeted chemical
ST:STUDY_SUMMARY identification of dialysate. We target the rat dorsal and ventral striatum,
ST:STUDY_SUMMARY given its importance in motivation, movement, and reward processing and identify
ST:STUDY_SUMMARY 489 compounds. Despite the depth of analysis, many well-known neurochemicals,
ST:STUDY_SUMMARY such as all neurotransmitters, were not identified in the untargeted method.
ST:STUDY_SUMMARY These compounds could be detected using BzCl derivation in a targeted method
ST:STUDY_SUMMARY though. By tracking isotopic BzCl feature pair detection and filtering of MS/MS
ST:STUDY_SUMMARY spectra by known benzoyl fragment ions, we found 872 unique features in
ST:STUDY_SUMMARY dialysate suggesting many unknown compounds remain to be identified in
ST:STUDY_SUMMARY dialysate.
ST:INSTITUTE University of Michigan
ST:LAST_NAME Anderson
ST:FIRST_NAME Brady
ST:ADDRESS 930 N. University Ann Arbor, MI, 48109, USA
ST:EMAIL anderbra@umich.edu
ST:PHONE 734-615-4376
ST:NUM_GROUPS 1
ST:TOTAL_SUBJECTS 6
ST:NUM_MALES 6
ST:STUDY_COMMENTS Sprague Dawley Rats
ST:PUBLICATIONS to be updated later
#SUBJECT
SU:SUBJECT_TYPE Mammal
SU:SUBJECT_SPECIES Rattus norvegicus
SU:TAXONOMY_ID 10116
SU:AGE_OR_AGE_RANGE 75 days (average)
SU:WEIGHT_OR_WEIGHT_RANGE 340-375 g
SU:GENDER Male
SU:ANIMAL_ANIMAL_SUPPLIER Charles River Laboratory
SU:ANIMAL_HOUSING Group housed (3 per cage)
SU:ANIMAL_LIGHT_CYCLE Reversed light cycle (12 h on, 12 h off)
SU:ANIMAL_FEED Lab diet 5LOD rat chow
SU:SPECIES_GROUP Sprague Dawley
#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 - RPLC_1x_Dialysate_Pos Sample type:Dialysate | Dialysate concentration:1x Chromatography=Reversed phase; Ionization mode=Positive; RAW_FILE_NAME=2023_0128_RPLC_1x_Dialysate_Pos_MS1_01.mzML
SUBJECT_SAMPLE_FACTORS - RPLC_10x_Dialysate_Pos Sample type:Dialysate | Dialysate concentration:10x Chromatography=Reversed phase; Ionization mode=Positive; RAW_FILE_NAME=2023_0128_RPLC_10x_Dialysate_Pos_MS1_01.mzML
SUBJECT_SAMPLE_FACTORS - RPLC_aCSF_Pos Sample type:aCSF | Dialysate concentration:N/A Chromatography=Reversed phase; Ionization mode=Positive; RAW_FILE_NAME=2023_0128_RPLC_aCSF_Pos_MS1_01.mzML
SUBJECT_SAMPLE_FACTORS - RPLC_Blank_Pos_01 Sample type:Blank | Dialysate concentration:N/A Chromatography=Reversed phase; Ionization mode=Positive; RAW_FILE_NAME=2023_0128_RPLC_Blank_Pos_MS1_01.mzML
SUBJECT_SAMPLE_FACTORS - RPLC_Blank_Pos_02 Sample type:Blank | Dialysate concentration:N/A Chromatography=Reversed phase; Ionization mode=Positive; RAW_FILE_NAME=2023_0128_RPLC_Blank_Pos_MS1_02.mzML
SUBJECT_SAMPLE_FACTORS - RPLC_1x_Dialysate_Neg Sample type:Dialysate | Dialysate concentration:1x Chromatography=Reversed phase; Ionization mode=Negative; RAW_FILE_NAME=2023_0128_RPLC_1x_Dialysate_Neg
SUBJECT_SAMPLE_FACTORS - RPLC_10x_Dialysate_Neg Sample type:Dialysate | Dialysate concentration:10x Chromatography=Reversed phase; Ionization mode=Negative; RAW_FILE_NAME=2023_0128_RPLC_10x_Dialysate_Neg
SUBJECT_SAMPLE_FACTORS - RPLC_aCSF_Neg Sample type:aCSF | Dialysate concentration:N/A Chromatography=Reversed phase; Ionization mode=Negative; RAW_FILE_NAME=2023_0128_RPLC_aCSF_Neg
SUBJECT_SAMPLE_FACTORS - RPLC_Blank_Neg_01 Sample type:Blank | Dialysate concentration:N/A Chromatography=Reversed phase; Ionization mode=Negative; RAW_FILE_NAME=2023_0128_RPLC_Blank_Neg_01
SUBJECT_SAMPLE_FACTORS - RPLC_Blank_Neg_02 Sample type:Blank | Dialysate concentration:N/A Chromatography=Reversed phase; Ionization mode=Negative; RAW_FILE_NAME=2023_0128_RPLC_Blank_Neg_02
SUBJECT_SAMPLE_FACTORS - HILIC_1x_Dialysate_Pos Sample type:Dialysate | Dialysate concentration:1x Chromatography=Hydrophilic interaction liquid chromatography; Ionization mode=Positive; RAW_FILE_NAME=2023_0130_HILIC_1x_Dialysate_Pos_MS1_01.mzML
SUBJECT_SAMPLE_FACTORS - HILIC_10x_Dialysate_Pos Sample type:Dialysate | Dialysate concentration:10x Chromatography=Hydrophilic interaction liquid chromatography; Ionization mode=Positive; RAW_FILE_NAME=2023_0130_HILIC_10x_Dialysate_Pos_MS1_01.mzML
SUBJECT_SAMPLE_FACTORS - HILIC_Blank_Pos_01 Sample type:Blank | Dialysate concentration:N/A Chromatography=Hydrophilic interaction liquid chromatography; Ionization mode=Positive; RAW_FILE_NAME=2023_0130_HILIC_Blank_Pos_MS1_01.mzML
SUBJECT_SAMPLE_FACTORS - HILIC_Blank_Pos_02 Sample type:Blank | Dialysate concentration:N/A Chromatography=Hydrophilic interaction liquid chromatography; Ionization mode=Positive; RAW_FILE_NAME=2023_0130_HILIC_Blank_Pos_MS1_02.mzML
SUBJECT_SAMPLE_FACTORS - HILIC_1x_Dialysate_Neg Sample type:Dialysate | Dialysate concentration:1x Chromatography=Hydrophilic interaction liquid chromatography; Ionization mode=Negative; RAW_FILE_NAME=2023_0130_HILIC_1x_Dialysate_Neg_MS1_01.mzML
SUBJECT_SAMPLE_FACTORS - HILIC_10x_Dialysate_Neg Sample type:Dialysate | Dialysate concentration:10x Chromatography=Hydrophilic interaction liquid chromatography; Ionization mode=Negative; RAW_FILE_NAME=2023_0130_HILIC_10x_Dialysate_Neg_MS1_01.mzML
SUBJECT_SAMPLE_FACTORS - HILIC_Blank_Neg_01 Sample type:Blank | Dialysate concentration:N/A Chromatography=Hydrophilic interaction liquid chromatography; Ionization mode=Negative; RAW_FILE_NAME=2023_0130_HILIC_Blank_Neg_MS1_01.mzML
SUBJECT_SAMPLE_FACTORS - HILIC_Blank_Neg_02 Sample type:Blank | Dialysate concentration:N/A Chromatography=Hydrophilic interaction liquid chromatography; Ionization mode=Negative; RAW_FILE_NAME=2023_0130_HILIC_Blank_Neg_MS1_02.mzML
#COLLECTION
CO:COLLECTION_SUMMARY For this study, animal treatment was approved by the University Committee on Use
CO:COLLECTION_SUMMARY and Care of Animals (UCUCA) at the University of Michigan, the National
CO:COLLECTION_SUMMARY Institute of Health (NIH) Guidelines for the Care and Use of Laboratory Animals.
CO:COLLECTION_SUMMARY For dialysate sample collection, we used six male Sprague-Dawley rats (Charles
CO:COLLECTION_SUMMARY River Laboratories; Wilmington, MA), approximately 75 days old and weighing 340
CO:COLLECTION_SUMMARY to 375 g. Rats were group-housed before and after stereotaxic surgery in a
CO:COLLECTION_SUMMARY reverse light cycle vivarium (12 h on/12 h off; lights off 6 AM) with ad libitum
CO:COLLECTION_SUMMARY access to food and water. Before dialysate collection, a single microdialysis
CO:COLLECTION_SUMMARY cannula was implanted using stereotaxic surgery targeting the striatum with
CO:COLLECTION_SUMMARY coordinates from bregma: +1.8 AP, ±1.8 ML, -4.0 DV. Animals recovered for 36 to
CO:COLLECTION_SUMMARY 48 h before microdialysis probe placement. On the day of sample collection (at
CO:COLLECTION_SUMMARY the beginning of the rat dark cycle), a microdialysis probe was inserted under
CO:COLLECTION_SUMMARY isoflurane anesthesia. CMA 12 Elite microdialysis probes with a 4 mm long
CO:COLLECTION_SUMMARY membrane (0.5 mm O.D.) and 20,000-dalton molecular weight cutoff were used
CO:COLLECTION_SUMMARY (Harvard Apparatus; Holliston, MA). After insertion, the microdialysis probe
CO:COLLECTION_SUMMARY membrane spanned the rostral areas of the dorsomedial striatum, the nucleus
CO:COLLECTION_SUMMARY accumbens core, and the lateral nucleus accumbens shell.Before sample
CO:COLLECTION_SUMMARY collection, aCSF solution was perfused at a flow rate of 2 uL/min for 45 min,
CO:COLLECTION_SUMMARY followed by 30 min at 1 uL/min. After probe conditioning, all samples were
CO:COLLECTION_SUMMARY collected at a 1 uL/min perfusion rate and 30-min fractions for 12 continuous
CO:COLLECTION_SUMMARY hours. The collected dialysate fractions were kept in a -20 ºC freezer during
CO:COLLECTION_SUMMARY the 12-h sampling period and stored in a -80 ºC freezer after.
CO:SAMPLE_TYPE Brain
CO:COLLECTION_METHOD Microdialysate
CO:COLLECTION_LOCATION Dorsal and ventral striatum
CO:COLLECTION_FREQUENCY Continuous
CO:COLLECTION_DURATION 12 h
CO:VOLUMEORAMOUNT_COLLECTED 4 mL
CO:STORAGE_CONDITIONS -80℃
CO:COLLECTION_TUBE_TEMP 0 C
#TREATMENT
TR:TREATMENT_SUMMARY No treatment was administered. Rats were freely moving with access to food and
TR:TREATMENT_SUMMARY water.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY For underivatized experiments, aliquots of pooled dialysate were transferred to
SP:SAMPLEPREP_SUMMARY tapered glass HPLC vials (Thermo Fisher Scientific; Waltham, MA) and dried in an
SP:SAMPLEPREP_SUMMARY EZ-2 vacuum centrifuge (GeneVac; Ipswich, United Kingdom) for three hours.
SP:SAMPLEPREP_SUMMARY Samples were then preconcentrated 10-fold by volume in 9:1 water:methanol or
SP:SAMPLEPREP_SUMMARY 85:15 acetonitrile:water for RPLC and HILIC analyses.
SP:PROCESSING_STORAGE_CONDITIONS On ice
SP:EXTRACT_STORAGE -80℃
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY Hydrophilic interaction liquid chromatography (HILIC)
CH:CHROMATOGRAPHY_TYPE HILIC
CH:INSTRUMENT_NAME Thermo Vanquish
CH:COLUMN_NAME Waters ACQUITY UPLC BEH Amide (100 x 2.1mm,1.7um)
CH:SOLVENT_A 95:5 water:acetonitrile with 0.125% v/v formic acid and 10 mM ammonium formate
CH:SOLVENT_B 5:95 acetonitrile:water with 0.125% v/v formic acid and 10 mM ammonium formate
CH:FLOW_GRADIENT 0-0.5 min, 100%B; 0.5-7, 100-85%B; 7-9, 85%B; 9-16, 85-50%B; 16-16.1, 50-100%B;
CH:FLOW_GRADIENT 16.1-20, 100%B
CH:FLOW_RATE 0.300 mL/min
CH:COLUMN_TEMPERATURE 55 C
CH:SAMPLE_INJECTION 2 uL
CH:WASHING_BUFFER 85:15 acetonitrile:water
CH:TARGET_SAMPLE_TEMPERATURE 4 C
#ANALYSIS
AN:ANALYSIS_TYPE MS
#MS
MS:INSTRUMENT_NAME Thermo Orbitrap ID-X tribrid
MS:INSTRUMENT_TYPE Orbitrap
MS:MS_TYPE ESI
MS:ION_MODE POSITIVE
MS:MS_COMMENTS Mass spectrometer settings for all full scan (MS1) methods were set as follows:
MS:MS_COMMENTS sheath gas, 40; aux gas, 10; sweep gas, 1; ion transfer tube temp, 325 ºC;
MS:MS_COMMENTS vaporizer temp, 300 ºC; orbitrap resolution. 120000; scan range, 70-800 m/z; RF
MS:MS_COMMENTS lens, 45%; normalized AGC target, 25%; maximum injection time, auto; microscans,
MS:MS_COMMENTS 1; data type, profile; internal mass calibration, EASY-ICTM. Spray voltages were
MS:MS_COMMENTS set to 3200 V and -3200 V for positive and negative ionization modes. For MS/MS
MS:MS_COMMENTS methods, the instrument settings above were maintained except for full scan
MS:MS_COMMENTS orbitrap resolution, which was lowered to maximize MS/MS spectra collection. The
MS:MS_COMMENTS data-dependent acquisition methods utilized the following settings: full scan
MS:MS_COMMENTS orbitrap resolution, 60000; intensity threshold, 1.0x104; dynamic exclusion
MS:MS_COMMENTS properties; exclusion duration 3 seconds (exclude after one time with +/- 5
MS:MS_COMMENTS ppm); isolation mode, quadrupole; isolation window, 1.2 m/z; activation type,
MS:MS_COMMENTS HCD; collision energy mode, assisted; collision energies, 20, 40, and 80%;
MS:MS_COMMENTS detector type, orbitrap; orbitrap resolution, 30000; normalized AGC target, 20%;
MS:MS_COMMENTS maximum injection time, 54 ms; microscans, 1; data type, centroid; cycle time,
MS:MS_COMMENTS 1.2 s. Five iterative injections (i.e., rolling precursor ion exclusion) were
MS:MS_COMMENTS performed for underivatized samples to better collect MS/MS spectra of lower
MS:MS_COMMENTS abundance metabolites.
MS:CAPILLARY_TEMPERATURE 325 C
MS:DRY_GAS_FLOW Sheath 40, Auxiliary 10, Sweep 1
MS:ION_SOURCE_TEMPERATURE 300 C
MS:ION_SPRAY_VOLTAGE +3200
MS:IONIZATION_ENERGY positive
MS:MASS_ACCURACY 120,000 resolution
MS:AUTOMATIC_GAIN_CONTROL 45%
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS Peak area
MS_METABOLITE_DATA_START
Samples HILIC_1x_Dialysate_Pos HILIC_10x_Dialysate_Pos HILIC_Blank_Pos_01 HILIC_Blank_Pos_02
Factors Sample type:Dialysate | Dialysate concentration:1x Sample type:Dialysate | Dialysate concentration:10x Sample type:Blank | Dialysate concentration:N/A Sample type:Blank | Dialysate concentration:N/A
ORNITHINE 8583536 12756452 27290 24738
DL-THREONINE 21807546 23400562 26649 220533
PHENYLALANINE 39922332 154708800 102408 109234
CARNOSINE 60921572 75661808 181313 44940
CREATINE 106090480 111962592 6492.6 5241.7
D-ASPARAGINE 15174262 15427777 3160 5780
CREATININE 208255296 277125824 87923 32853
HYPOXANTHINE 3841671680 3325436672 68787 279436
ADENINE 19718258 43841788 298879 9280374
1-METHYLADENOSINE 93519872 124913368 6492.6 5241.7
3-[(2,4-DIHYDROXY-3,3-DIMETHYL-BUTANOYL)AMINO]PROPANOIC ACID 396383616 367968992 100065 108399
HISTIDINE 127674944 135521904 214978 93387
2-AZANIUMYL-3-(1-METHYL-1H-IMIDAZOL-5-YL)PROPANOATE 25657956 25411610 140776 133307
LYSINE 464295456 249150448 52158 137744
1-METHYL NICOTINAMIDE 689520000 901723392 97510 86222
UROCANIC ACID 80886376 54986684 147549 171301
5-METHYLCYTOSINE 209194560 233452192 74512 26608
ARGININE 617039360 598339904 160160 54178
(2S,3R,4S,5R)-2-ADENIN-9-YL-5-METHYLOL-TETRAHYDROFURAN-3,4-DIOL 2408891904 3149217280 6592 62414
DEOXYADENOSINE 10912478 33157022 6492.6 6780
CYTOSINE 2430604288 2343411200 509970 5241.7
QUINOLIN-4-OL 3148924 21303270 142295 39852
PILOCARPINE 2830232 13120826 70589 49498
TRYPTOPHAN 18342922 26075222 34500 56462
PYRIDOXAL 149479696 241621792 65171 17211
CITRULLINE 10965788 12339621 95511 371048
N-ACETYLARGININE 93749288 101993408 5863 6217
SN-GLYCERO-3-PHOSPHOCHOLINE 220119328 239784912 961169 600432
CAR(3:0) 222127616 235853456 50293 95769
INOSINE 35532048 116369488 6492.6 3807
4-ACETAMIDOBUTANOIC ACID 29333922 26942934 45508 173897
GLUTAMIC ACID 7090517 7077329 37963 11430
TRIGONELLINE 1221081 150864352 68685 80205
D-GLUTAMINE 1722776960 1812262528 73152 14353
(2R)-7,13-DIAZATETRACYCLO[7.7.1.02,7.013,17]HEPTADEC-4-EN-6-ONE 323634 2360334 4222307 4045647
4-[(2-CHLOROACETYL)AMINO]BENZOIC ACID ISOPROPYL ESTER 377401 3485262 22458 15702
3-METHOXY-2-(3-METHYLBUT-2-ENYL)-5-PHENETHYL-PHENOL 137253 7201581 126700 28156
1-(2,4-DIMETHYLPHENYL)-3-PROPYL-THIOUREA 6756652 22541048 23285220 22777874
N-PHENYLCARBAMIC ACID [2-(ETHYLAMINO)-2-KETO-1-METHYL-ETHYL] ESTER 13195242 33739984 1324750 380249
4-KETO-6-METHYL-1H-PYRIDINE-3-CARBOXYLIC ACID 370626720 686781632 106562 34005
2-(DIETHYLAMINO)ETHAN-1-OL 891278592 203694640 5060163 4086349
3-AMINO-2-METHYL-N-THIAZOL-2-YL-BENZAMIDE 74391 41750540 6492.6 5241.7
2-(2-METHYLCOUMARAN-5-YL)ACETIC ACID 365451 10621900 376738 162154
PHENACYL(TRIPHENYL)PHOSPHONIUM 28669032 23571512 6492.6 6721
2,3-DIMETHYL-4-NITRO-1-OXIDO-PYRIDIN-1-IUM 377401 6830558 41976 18221
2-DIPHENYLPHOSPHORYL-N-ETHYL-ACETAMIDE 2582011 59772768 3117 859
N,N'-BIS(P-TOLYL)MALONAMIDE 553682 8084574 2869377 3144904
3-(2-HYDROXYPHENYL)PROPANOIC ACID 1262797 2385903 27628 29970
BENALAXYL 157000 1073831 209120 157161
1,1-DIMETHYLPYRROLIDIN-1-IUM-2-CARBOXYLATE 257736112 417609600 79271 94864
2-BENZAMIDO-4,5,6,7-TETRAHYDROBENZOTHIOPHENE-3-CARBOXYLIC ACID 321685 27601338 44446 11971
2-[2-(2-BUTOXYETHOXY)ETHOXY]ETHANOL 97435248 60885784 246273 2214627
2,2-DIMETHYL-3-(2-METHYLPROP-1-ENYL)CYCLOPROPANECARBOXYLIC ACID (1,3-DIKETO-4,5,6,7-TETRAHYDROISOINDOL-2-YL)METHYL ESTER 345493 12138203 80895 72576
2-AMINOETHYL-[2-[4-(2-AMINOETHYL)PIPERAZINO]ETHYL]AMINE 1103025 1080281 27966 145591
1-METHYL-4-(1-METHYLPYRROLIDIN-2-YL)-9H-BETA-CARBOLINE 11508 3781454 6887 8015
PRAMOCAINE 2233329 6437363 104788 38970
ONDANSETRON 200896 7142992 75220 92065
(E)-3,10-DIHYDROXY-4,9-DIMETHYL-DODEC-6-ENEDIOIC ACID 1608190 8843254 6836 12294
2-(TRIBROMOMETHYLSULFONYL)PYRIDINE 9430118 18098464 39333 160486
2-(2-AMINO-3-METHYLBUTANAMIDO)-3-PHENYLPROPANOIC ACID 39922332 154708800 102408 109234
5-CYCLOPROPYLISOXAZOLE-3-CARBOXYLIC ACID METHYL ESTER 35313760 69007920 30717 42738
1-AMYLINDOLE-3-CARBOXYLIC ACID 3476684 10362940 676674 7745190
4-(METHYLAMINO)-1-(3-PYRIDYL)BUTAN-1-OL 5152669 2539989 1599034 3601455
1-PHENYLHEX-1-YN-3-OL 38412 7822643 6492.6 5241.7
ADIPIC ACID DIHEXYL ESTER 424701216 566833088 11373 64352
(2S)-2-{[(2S)-2-AMINO-1-HYDROXYPROPYLIDENE]AMINO}-4-(C-HYDROXYCARBONIMIDOYL)BUTANOIC ACID 9662519 10875370 4292 5241.7
(2E,6E,11E)-18-[2,6-BIS(OXIDANYLIDENE)PIPERIDIN-4-YL]-8-METHOXY-10,12,14-TRIMETHYL-9,13-BIS(OXIDANYL)-15-OXIDANYLIDENE-OCTADECA-2,6,11-TRIENOIC ACID 668541 8741514 115083 164359
2,4-DITERT-BUTYL-6-[(DIMETHYLAMINO)METHYL]PHENOL 156578 35113844 16918 24786
8-HYDROXY-2,10,10-TRIMETHYL-TRICYCLO[6.3.0.01,5]UNDEC-6-ENE-6-CARBOXYLIC ACID 1873387 4626491 345550 118861
2-BENZYLMALONIC ACID DIETHYL ESTER 11013 5458230 16309 18080
CAR(4:0(3ME)) 108154328 135880272 54945 7770
N,N-BIS(PHENYLMETHYL)-N'-PROP-2-ENYLCARBAMIMIDOTHIOIC ACID 1224130 291753216 13531 18831
4-AMINO-2-METHYL-BENZAMIDE 120201 6012082 84810 60337
1-(BUTYLAMINO)-3-PHENOXY-PROPAN-2-OL 146583 3558362 215661 65193
(3Z)-HEX-3-EN-1-YL (2E)-2-METHYLBUT-2-ENOATE 153963296 251793584 19330 64352
N-(4-METHOXY-2-NITRO-PHENYL)ISONICOTINAMIDE 27739518 89232888 17253 5241.7
N-ACETYLORNITHINE 11057631 11745567 62441 243568
4-(4-BROMOPHENYL)-2,5-DIMETHYL-THIAZOLE 149157 12593674 6492.6 5293
(4S,5R,6R,7S,8R)-4,6,7,8,9-PENTAHYDROXY-5-[(1-HYDROXYETHYLIDENE)AMINO]-2-OXONONANOIC ACID 44655856 44338884 2844 2794
EDETIC ACID 25173442 22093592 1421 5241.7
5-DIPHENYLPHOSPHORYLVALERIC ACID 2014616 8543453 6492.6 8884
2,3,4,5-TETRAHYDRO-1-BENZOXEPIN-3-ONE 2245799 3230215 174823 136078
N-METHYLISOLEUCINE 5751 5751 6492.6 5751
HORDENINE 189377 6178664 128705 181261
2,6-DITERT-BUTYL-4-(MORPHOLINOMETHYL)PHENOL 71384 35470316 59234 471111
PPG.3 18904092 42696692 2265517 2342718
2-HYDROXYQUINOLINE 3150680 6067473 142295 61546
2-(2-ETHYLPHENYL)ACETONITRILE 1099088 6037225 234446 200430
2-DIPHENYLPHOSPHORYLHYDROQUINONE 977180 40662108 5243 11331
INDAN-2-YLAMINE 133981 5503245 6492.6 5241.7
(3R)-3-[(2-METHYLPROPANOYL)OXY]-4-(TRIMETHYLAZANIUMYL)BUTANOATE 169003520 199868944 29418 68898
ACETIC ACID (5',7,9,13-TETRAMETHYLSPIRO[5-OXAPENTACYCLO[10.8.0.02,9.04,8.013,18]EICOSANE-6,2'-TETRAHYDROPYRAN]-16-YL) ESTER 234297 114541192 117576 104984
2-[2-[2-[2-[2-[2-[2-[2-[2-(2-OXIDANYLPROPOXY)PROPOXY]PROPOXY]PROPOXY]PROPOXY]PROPOXY]PROPOXY]PROPOXY]PROPOXY]PROPAN-1-OL 7755807 81722760 2776789 2648378
N-(1-ADAMANTYL)-1-AMYL-INDOLE-3-CARBOXAMIDE 98803 13966336 19084 5548
2,6-DIMETHYL-4-(METHYLTHIO)PHENOL 676788 54614944 1186829 1462256
3,6,9,12,15-PENTAOXATRICOSAN-1-OL 2040278 32408154 648517 176276
2-[3-(LAUROYLAMINO)PROPYL-DIMETHYL-AMMONIO]ACETATE 593825 3815416 20756 1044687
1-(4-PIPERIDYL)ETHANOL 360688 624094 30659866 22784658
CYCLOHEXYL-(2-NITROPHENYL)AMINE 31451240 27582044 231574 796986
2-CHLORO-1-PHENOTHIAZIN-10-YL-PROPAN-1-ONE 108437 4921271 6492.6 5241.7
(Z)-2-OCTYLPENT-2-ENEDIOIC ACID 2245799 3236602 174823 136078
ACETIC ACID [(1S,3R)-1-[(2R)-3,3-DIMETHYLOXIRAN-2-YL]-3-[(5R,8S,9S,10S,11S,14R)-11-HYDROXY-3-KETO-4,4,8,10,14-PENTAMETHYL-1,2,5,6,7,9,11,12,15,16-DECAHYDROCYCLOPENTA[A]PHENANTHREN-17-YL]BUTYL] ESTER 181156 19342330 12929 6296
3-DIPHENYLPHOSPHORYLPROPIONIC ACID 1480530 12872834 9689 3393
2-(DIBENZYLCARBAMOYL)BENZOIC ACID 1224130 291956576 35605 18241
(2R,3R,5S)-2-(6-AMINO-9H-PURIN-9-YL)-5-(HYDROXYMETHYL)OXOLAN-3-OL 268993504 353236320 6492.6 6521
4-({[1-(2-AMINOPHENYL)-3-METHYLBUTYL]-C-HYDROXYCARBONIMIDOYL}METHYL)-2-ETHOXYBENZOIC ACID 74391 41750540 6492.6 5241.7
SPHINGANINE 803468 1127807 30659866 22784658
(2-METHYL-3,4-DIHYDRO-1H-ISOQUINOLIN-5-YL)AMINE 1628584 73775 676674 2537211
[7,7,12,16-TETRAMETHYL-15-(6-METHYLHEPT-5-EN-2-YL)-6-PENTACYCLO[9.7.0.01,3.03,8.012,16]OCTADECANYL] ETHANOATE 105507 30120158 12531 21989
(3S,4AR,6AR,6BS,8AS,12AS,14AR,14BR)-8A-(HYDROXYMETHYL)-4,4,6A,6B,11,11,14B-HEPTAMETHYL-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,14,14A,14B-ICOSAHYDROPICEN-3-OL 984880 114613976 12590 117672
CATHINONE 1628584 250712 1550903 2537211
L-METHIONINE S-OXIDE 4600374 4351524 3350 3015
(E)-3-PHENYLACRYLIC ACID (10-HYDROXY-9-ISOPROPYL-1,6-DIMETHYL-5,12-DIOXATRICYCLO[9.1.0.04,6]DODECAN-8-YL) ESTER 185914 9328578 229159 59631
(3R,5R,8R,9S,10S,13S,14S,17S)-10,13,17-TRIMETHYL-1,2,3,4,5,6,7,8,9,11,12,14,15,16-TETRADECAHYDROCYCLOPENTA[A]PHENANTHRENE-3,17-DIOL 5482650 93138520 24265 82842
6-AMINO-1-BENZYL-PYRIMIDINE-2,4-QUINONE 3476684 10360284 676674 7745190
2-(ETHYLAMINO)-1-PHENYL-PENTAN-1-ONE 3476684 861414 676674 7745190
NICOFIBRATE 9424967 18098700 39333 74096
METHYL(1-PHENYLETHYL)AMINE 202685 3190842 38629 100990
SKF 91581 3017203 10516880 1086260 1987853
3-CHLORO-5,5-DIKETO-6-METHYL-BENZO[C][2,1]BENZOTHIAZEPIN-11-ONE 411845 3478353 70361 129619
TRIPHENYLPHOSPHINE 1290774 35378268 6838 4810
(1R,3AR,8S,8AS)-1-ISOPROPYL-3A,6-DIMETHYL-2,3,4,7,8,8A-HEXAHYDROAZULENE-1,8-DIOL 312845 13016669 9200 5709
TERT-BUTYL 2-OXOPIPERIDINE-1-CARBOXYLATE 2948393 198579440 405808 546403
2-(2,6-DIMETHYLMORPHOLINO)ETHANOL 39077536 83592344 551546 597277
(2S,3S,4S,5R,6R)-3,4,5-TRIHYDROXY-6-[[(3S,5S,8R,9S,10S,13S,14S)-17-KETO-10,13-DIMETHYL-1,2,3,4,5,6,7,8,9,11,12,14,15,16-TETRADECAHYDROCYCLOPENTA[A]PHENANTHREN-3-YL]OXY]TETRAHYDROPYRAN-2-CARBOXYLIC ACID 9210 3150556 6450 6527
1-DIPHENYLPHOSPHORYLCYCLOBUTANECARBOXYLIC ACID 3807781 33927524 6492.6 7178
CAR(6:0) 31577612 20575780 26848 33725
ACEXAMIC ACID 72716824 688020608 7126404 8097478
5-(2-AMINOETHYL)-2-METHOXYPHENOL 9755963 28484086 80163 64600
4-[ACETYL(METHYL)AMINO]BENZOIC ACID 54854068 62856500 158468 276397
TRIS(2-BUTOXYETHYL) PHOSPHATE 311519 61161288 1749236 1858452
3,4-DIMETHYLBESYLIC ACID 1378860 146005024 2693170 3235225
DICYCLOHEXYLAMINE 506769 47615628 782647 1525295
(E)-3-[(1R,4S,7R,7AR)-1-HYDROXY-3,7-DIMETHYL-2,4,5,6,7,7A-HEXAHYDRO-1H-INDEN-4-YL]-2-METHYLPROP-2-ENOIC ACID 325091 1584542 332225 315827
1-PHENYL-2-(PROPYLAMINO)PENTAN-1-ONE 103008 3442756 69437 59219
(9Z,14Z)-12,13,16-TRIHYDROXYOCTADECA-9,14-DIENOIC ACID METHYL ESTER 1304866 7914464 50434 68778
TRIPHENYL PHOSPHATE 20240208 11800492 1332406 1876777
7-OXABICYCLO[4.1.0]HEPTANE-3-CARBOXYLIC ACID 7-OXABICYCLO[4.1.0]HEPTAN-3-YLMETHYL ESTER 98803 13966336 19084 5548
1-(2-HYDROXY-4,5-DIMETHYL-PHENYL)ETHANONE 113658 52684504 118249 21313
[1-METHYL-2-(P-TOLYL)ETHYL]AMINE 154009 712174 263902 260950
2,6-DIAMINO-4-(PIPERIDIN-1-YL)PYRIMIDIN-1-IUM-1-OLATE 708975 364883 361357 102081
(3R,7S,8R,9S,10S,13S,14S,17S)-7,10,13,17-TETRAMETHYL-1,2,3,4,5,6,7,8,9,11,12,14,15,16-TETRADECAHYDROCYCLOPENTA[A]PHENANTHRENE-3,17-DIOL 105507 30120158 12531 11081
3-(1H-INDOL-3-YL)-2-(TRIMETHYLAMMONIO)PROPIONATE 51055768 68941720 54904 17357
N,N-BIS(2-HYDROXYETHYL)DODECANAMIDE 1854239 680906 6492.6 445124
1-(2,6-DIMETHYLPHENYL)-3-ETHYL-THIOUREA 1048296 1002949 366493 146678
5-(2-HYDROXYETHYL)-4-METHYLTHIAZOLE 12298152 25534708 16648 11269
2-(O-TOLYL)AZEPANE 1378860 146005024 2693170 3235225
4-AMINO-1-[(2S,4S,5R)-4-HYDROXY-5-METHYLOL-TETRAHYDROFURAN-2-YL]PYRIMIDIN-2-ONE 2527606016 2360482048 6492.6 495
2-ACETAMIDO-2-DEOXY-D-GALACTITOL 22280046 6347537 6492.6 5241.7
VINYLPYRAZINE 27889124 52958316 10916935 15065170
7-METHYLGUANINE 178879664 262283504 21727 6402
(4-METHYL-2,3,4,5-TETRAHYDROPYRIDIN-6-YL)AMINE 6065968 27114498 159277328 230617600
4-TERT-BUTYL-N-ISOPROPYL-BENZAMIDE 103080 24329120 151629 70766
6-METHOXY-1H-BENZIMIDAZOLE-2-CARBOXYLIC ACID 3743799 38161864 15892 26401
HEXAETHYLENE GLYCOL 6155131 167281216 3743550 839081
NICOTINAMIDE RIBOSIDE 390691520 1277213696 80932 2226230
PENTAETHYLENE GLYCOL 13996231 295055040 6120132 812414
N1-METHYL-2-PYRIDONE-5-CARBOXAMIDE 370608352 15836892 82852 41085
~{N}-METHYLOLNICOTINAMIDE 390550112 1276524544 203482 2226230
METHYL[(3E)-4-(PYRIDIN-3-YL)BUT-3-EN-1-YL]AMINE 3476684 10360284 676674 7745190
(3S,5R)-3-(METHYLAMINO)-2,3,4,5-TETRAHYDRO-1-BENZOXEPIN-5-OL 242097 883705 496880 597822
THIAMINE 57377608 119894208 124288 158349
N-ACETYL-BETA-ALANINE 67174256 45882164 550443 77557
4-AMINOBUTYRIC ACID ETHYL ESTER 712266 391340 2056190 696340
SERINE 18473834 19623156 6492.6 3303
2-AMINO-9-[(2S,5S)-3,4-DIHYDROXY-5-METHYLOL-TETRAHYDROFURAN-2-YL]-7-METHYL-PURIN-9-IUM-6-OLATE 178493968 262139536 21727 6402
3-(1-HYDROXY-4-METHYL-PENTYL)-5-METHYLOL-TETRAHYDROFURAN-2-ONE 21833 3443769 92626 62045
(2-AMINO-1,1-DIMETHYL-ETHYL)AMINE 678088 461985 98961 516174
[(2R)-2-(METHYLCARBAMOYLOXY)-3-OCTOXY-PROPYL] 2-(TRIMETHYLAMMONIO)ETHYL PHOSPHATE 404444416 404073600 36889 5241.7
N-ACETYLTHREONINE 85125304 93091984 26378 43603
SPERMINE 114882 114882 114882 549981
2,2-DIMETHYLPIPERAZINE 28004924 53126800 12567958 14990860
(2S,3R)-2-AMINO-3-HYDROXY-BUTYRAMIDE 39925756 41150176 130144 48960
3-CYCLOHEXYL-1,1-DIMETHYL-UREA 55986448 126544928 1956148 1952484
6,8,9-TRIBENZOXY-2,4,10-TRIOXATRICYCLO[3.3.1.13,7]DECANE 25180 13943829 6492.6 5122
(3R)-3-(ACETYLOXY)-4-(TRIMETHYLAZANIUMYL)BUTANOATE 196078304 398293504 188469 195977
N-NITROSOMETHYLETHYLAMINE 175682 7533441 563786 427656
DIETHYLHEXYL ADIPATE 638650 17841232 2313058 2595622
2,3,4,5-TETRAHYDRO-1H-2-BENZAZEPINE 1378860 146005024 2693170 3235225
(1R,5R)-6-HYDROXY-8-METHYL-8-AZABICYCLO[3.2.1]OCTAN-3-ONE 2801808 7149789 9933249 3993116
TETRAETHYLENE GLYCOL 54213980 339204512 7237180 559183
(3R,5R,6S,7S,9R,11E,13S,14R)-6-[(3R,4S,6R)-4-(DIMETHYLAMINO)-3-HYDROXY-6-METHYL-TETRAHYDROPYRAN-2-YL]OXY-14-ETHYL-13-HYDROXY-3,5,7,9,13-PENTAMETHYL-1-OXACYCLOTETRADEC-11-ENE-2,4,10-TRIONE 108776216 182867072 32698 34279
1-ETHYLPIPERAZINE 248395 398209 6492.6 845309
[4-(AMINOMETHYL)PHENYL]METHANOL 47644732 185026720 11965 140416
5'-METHYLTHIOADENOSINE 55039 12341302 6492.6 5241.7
DECAMETHYL-1,3,5,7,9,2,4,6,8,10-PENTAOXAPENTASILECANE 4470473 41049584 29974336 24427678
5-AMINOHEXYLAMINE 1406299 5004159 1736834 16072224
2-[(2-AMMONIOACETYL)AMINO]HEXANOATE 128380712 132315520 6402163 1317276
3-AMINOHEXANOIC ACID 128372256 132424632 6328351 1311979
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name ID.level Match.type Retention.time Precursor.M.Z Adduct Collision.energy Entropy Total.intensity Prec.Purity Compound.name IUPAC.or.systematic.name RefMet.name Database.ID Source.database Formula InChIKey SMILES Score MSMS.entropy.score Dot.product Reverse.dot.product MSMS.library.name CF.Kingdom CF.Superclass CF.Class CF.Subclass CF.Direct.parent RTP
ORNITHINE MSI1 Regular 14.074 133.0968 [M+H]+ 20 1.125 489377 0.878 Ornithine (2S)-2,5-diaminopentanoic acid Ornithine HMDB0000214 HMDB C5H12N2O2 AHLPHDHHMVZTML-BYPYZUCNSA-N NCCC[C@H](N)C(O)=O 791 0.859 967 997 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues L-alpha-amino acids 13.3
DL-THREONINE MSI1 Regular 11.043 102.0546 [M+H-H2O]+ 20 1.308 601196 0.756 2-ammonio-3-hydroxy-butyrate 2-azaniumyl-3-oxidanyl-butanoate DL-threonine 15341575 PubChem C4H9NO3 AYFVYJQAPQTCCC-UHFFFAOYSA-N CC(C(C(=O)[O-])[NH3+])O 443 0.749 794 999 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alpha amino acids 10.93
PHENYLALANINE MSI1 Regular 7.897 166.0859 [M+H]+ 20 0.527 5116559 0.99 L-Phenylalanine (2S)-2-amino-3-phenylpropanoic acid Phenylalanine HMDB0000159 HMDB C9H11NO2 COLNVLDHVKWLRT-QMMMGPOBSA-N N[C@@H](CC1=CC=CC=C1)C(O)=O 867 0.939 982 999 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Phenylalanine and derivatives 7.52
CARNOSINE MSI1 Regular 13.978 156.0767 [M+H-C3H5ON]+ 40 2.137 1388751 0.905 Carnosine (2S)-2-(3-aminopropanamido)-3-(1H-imidazol-5-yl)propanoic acid Carnosine HMDB0000033 HMDB C9H14N4O3 CQOVPNPJLQNMDC-ZETCQYMHSA-N NCCC(=O)N[C@@H](CC1=CN=CN1)C(O)=O 899 0.876 925 998 NIST17 MSMS Organic compounds Organic acids and derivatives Peptidomimetics Hybrid peptides Hybrid peptides 13.72
CREATINE MSI1 Regular 10.58 154.0583 [M+Na]+ 20 0.477 1570368 0.922 Creatine 2-(N-methylcarbamimidamido)acetic acid Creatine HMDB0000064 HMDB C4H9N3O2 CVSVTCORWBXHQV-UHFFFAOYSA-N CN(CC(O)=O)C(N)=N 393 0.926 986 996 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alpha amino acids and derivatives 10.57
D-ASPARAGINE MSI1 Regular 12.24 133.0604 [M+H]+ 20 2.03 379405 0.843 D-Asparagine (2R)-2-amino-3-carbamoylpropanoic acid D-Asparagine HMDB0033780 HMDB C4H8N2O3 DCXYFEDJOCDNAF-UWTATZPHSA-N N[C@H](CC(N)=O)C(O)=O 867 0.841 932 991 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Asparagine and derivatives 12.62
CREATININE MSI1 Regular 4.55 227.125 [2M+H]+ 20 0 4797822 0.989 Creatinine 2-imino-1-methylimidazolidin-4-one Creatinine HMDB0000562 HMDB C4H7N3O DDRJAANPRJIHGJ-UHFFFAOYSA-N CN1CC(=O)NC1=N 598 0.679 983 999 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alpha amino acids and derivatives 5.78
HYPOXANTHINE MSI1 Regular 4.458 137.0456 [M+H]+ 80 1.906 1761672 0.983 Hypoxanthine 7H-purin-6-ol Hypoxanthine HMDB0000157 HMDB C5H4N4O FDGQSTZJBFJUBT-UHFFFAOYSA-N OC1=NC=NC2=C1NC=N2 911 0.828 920 982 NIST17 MSMS Organic compounds Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Hypoxanthines 4.71
ADENINE MSI1 Regular 3.933 136.0616 [M+H]+ 80 2.214 191536 0.89 Adenine 7H-purin-6-amine Adenine HMDB0000034 HMDB C5H5N5 GFFGJBXGBJISGV-UHFFFAOYSA-N NC1=C2NC=NC2=NC=N1 706 0.766 862 999 MONA Organic compounds Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives 6-aminopurines 4.9
1-METHYLADENOSINE MSI1 Regular 8.645 282.1193 [M+H]+ 20 0.393 3031670 0.983 1-Methyladenosine (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-imino-1-methyl-6,9-dihydro-1H-purin-9-yl)oxolane-3,4-diol 1-Methyladenosine HMDB0003331 HMDB C11H15N5O4 GFYLSDSUCHVORB-IOSLPCCCSA-N CN1C=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C1=N 585 0.982 984 990 MONA Organic compounds Nucleosides, nucleotides, and analogues Purine nucleosides NA Purine nucleosides 5.44
3-[(2,4-DIHYDROXY-3,3-DIMETHYL-BUTANOYL)AMINO]PROPANOIC ACID MSI1 Regular 3.293 220.1176 [M+H]+ 20 2.197 5952793 0.982 D-pantothenic acid 3-[(2,4-dihydroxy-3,3-dimethyl-butanoyl)amino]propanoic acid 988 PubChem C9H17NO5 GHOKWGTUZJEAQD-UHFFFAOYSA-N CC(C)(CO)C(C(=O)NCCC(=O)O)O 972 0.968 974 985 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Beta amino acids and derivatives 5.54
HISTIDINE MSI1 Regular 13.386 156.0766 [M+H]+ 20 0.755 1323254 0.95 L-Histidine (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid Histidine HMDB0000177 HMDB C6H9N3O2 HNDVDQJCIGZPNO-YFKPBYRVSA-N N[C@@H](CC1=CN=CN1)C(O)=O 722 0.791 978 996 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Histidine and derivatives 12.75
2-AZANIUMYL-3-(1-METHYL-1H-IMIDAZOL-5-YL)PROPANOATE MSI1 Regular 13.52 170.0925 [M+H]+ 40 2.189 197980 0.905 3-methylhistidine zwitterion 2-azaniumyl-3-(1-methyl-1H-imidazol-5-yl)propanoate CHEBI:133609 ChEBI C7H11N3O2 JDHILDINMRGULE-UHFFFAOYSA-N [O-]C(=O)C([NH3+])CC=1N(C=NC1)C 484 0.711 895 978 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Histidine and derivatives 10.65
LYSINE MSI1 Regular 13.95 147.1125 [M+H]+ 20 0.925 15747842 0.952 L-Lysine (2S)-2,6-diaminohexanoic acid Lysine HMDB0000182 HMDB C6H14N2O2 KDXKERNSBIXSRK-YFKPBYRVSA-N NCCCC[C@H](N)C(O)=O 778 0.913 956 974 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues L-alpha-amino acids 13.02
1-METHYL NICOTINAMIDE MSI1 Regular 6.114 137.0707 [Cat]+ 80 2.637 5149551 0.945 1-Methylnicotinamide 3-carbamoyl-1-methylpyridin-1-ium 1-methyl nicotinamide HMDB0000699 HMDB C7H9N2O LDHMAVIPBRSVRG-UHFFFAOYSA-O C[N+]1=CC=CC(=C1)C(N)=O 931 0.855 958 979 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyridinecarboxylic acids and derivatives Nicotinamides 5.88
UROCANIC ACID MSI1 Regular 3.406 139.0501 [M+H]+ 40 2.349 458584 0.872 Urocanic acid (2E)-3-(1H-imidazol-4-yl)prop-2-enoic acid Urocanic acid HMDB0000301 HMDB C6H6N2O2 LOIYMIARKYCTBW-OWOJBTEDSA-N OC(=O)C=CC1=CNC=N1 289 0.706 831 973 NIST17 MSMS Organic compounds Organoheterocyclic compounds Azoles Imidazoles Imidazolyl carboxylic acids and derivatives 5.05
5-METHYLCYTOSINE MSI1 Regular 5.454 126.066 [M+H]+ 40 1.934 147710 0.947 5-Methylcytosine 6-amino-5-methyl-1,2-dihydropyrimidin-2-one 5-Methylcytosine HMDB0002894 HMDB C5H7N3O LRSASMSXMSNRBT-UHFFFAOYSA-N CC1=C(N)NC(=O)N=C1 487 0.682 749 896 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Diazines Pyrimidines and pyrimidine derivatives Hydroxypyrimidines 4.69
ARGININE MSI1 Regular 13.762 175.1188 [M+H]+ 40 0.274 6214327 0.959 L-Arginine (2S)-2-amino-5-carbamimidamidopentanoic acid Arginine HMDB0000517 HMDB C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N N[C@@H](CCCNC(N)=N)C(O)=O 586 0.748 968 999 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues L-alpha-amino acids 12.93
(2S,3R,4S,5R)-2-ADENIN-9-YL-5-METHYLOL-TETRAHYDROFURAN-3,4-DIOL MSI1 Regular 4.356 268.1038 [M+H]+ 40 1.584 36395648 0.977 (2S,3R,4S,5R)-2-(6-Amino-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol (2S,3R,4S,5R)-2-adenin-9-yl-5-methylol-tetrahydrofuran-3,4-diol 447270 PubChem C10H13N5O4 OIRDTQYFTABQOQ-CRKDRTNXSA-N C1=NC(=C2C(=N1)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N 951 0.85 980 994 NIST17 MSMS Organic compounds Nucleosides, nucleotides, and analogues Purine nucleosides NA Purine nucleosides 6.71
DEOXYADENOSINE MSI1 Regular 3.444 252.1087 [M+H]+ 20 0.866 893923 0.899 Deoxyadenosine (2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-ol Deoxyadenosine HMDB0000101 HMDB C10H13N5O3 OLXZPDWKRNYJJZ-RRKCRQDMSA-N NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](CO)O1 573 0.777 967 993 NIST17 MSMS Organic compounds Nucleosides, nucleotides, and analogues Purine nucleosides Purine 2'-deoxyribonucleosides Purine 2'-deoxyribonucleosides 4.56
CYTOSINE MSI1 Regular 5.976 112.0504 [M+H]+ 40 1.269 3472549 0.904 Cytosine 6-amino-1,2-dihydropyrimidin-2-one Cytosine HMDB0000630 HMDB C4H5N3O OPTASPLRGRRNAP-UHFFFAOYSA-N NC1=CC=NC(=O)N1 393 0.834 857 993 MONA Organic compounds Organoheterocyclic compounds Diazines Pyrimidines and pyrimidine derivatives Pyrimidones 6.01
QUINOLIN-4-OL MSI1 Regular 1.714 146.0596 [M+H]+ 80 2.545 1429107 0.99 quinolin-4-ol quinolin-4-ol CHEBI:15815 ChEBI C9H7NO PMZDQRJGMBOQBF-UHFFFAOYSA-N Oc1ccnc2ccccc12 945 0.886 962 974 NIST17 MSMS Organic compounds Organoheterocyclic compounds Quinolines and derivatives Quinolones and derivatives Hydroquinolones 1.91
PILOCARPINE MSI1 InSource 2.05 152.0817 [M+H]+ 80 2.201 150900 0.825 Pilocarpine (3S,4R)-3-ethyl-4-[(1-methyl-1H-imidazol-5-yl)methyl]oxolan-2-one Pilocarpine HMDB0015217 HMDB C11H16N2O2 QCHFTSOMWOSFHM-WPRPVWTQSA-N CC[C@H]1[C@@H](CC2=CN=CN2C)COC1=O 504 0.674 676 770 NIST20 HighRes MSMS Organic compounds Alkaloids and derivatives NA NA Alkaloids and derivatives 1.72
TRYPTOPHAN MSI1 Regular 8.021 205.0986 [M+H]+ 20 1.664 356190 0.857 L-Tryptophan (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid Tryptophan HMDB0000929 HMDB C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N N[C@@H](CC1=CNC2=C1C=CC=C2)C(O)=O 687 0.71 907 970 MONA Organic compounds Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Indolyl carboxylic acids and derivatives 7.95
PYRIDOXAL MSI1 Regular 1.901 168.0654 [M+H]+ 40 2.876 943185 0.844 Pyridoxal 3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde Pyridoxal HMDB0001545 HMDB C8H9NO3 RADKZDMFGJYCBB-UHFFFAOYSA-N CC1=NC=C(CO)C(C=O)=C1O 462 0.723 669 889 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyridine carboxaldehydes Pyridoxals and derivatives 3.3
CITRULLINE MSI1 Regular 12.561 176.1026 [M+H]+ 20 1.602 636828 0.936 Citrulline (2S)-2-amino-5-(carbamoylamino)pentanoic acid Citrulline HMDB0000904 HMDB C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N N[C@@H](CCCNC(N)=O)C(O)=O 942 0.934 964 993 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues L-alpha-amino acids 13.36
N-ACETYLARGININE MSI1 Regular 10.963 217.1294 [M+H]+ 40 1.442 234045 0.899 N-a-Acetyl-L-arginine (2S)-5-carbamimidamido-2-acetamidopentanoic acid N-acetylarginine HMDB0004620 HMDB C8H16N4O3 SNEIUMQYRCDYCH-LURJTMIESA-N CC(=O)N[C@@H](CCCNC(N)=N)C(O)=O 434 0.661 859 912 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N-acyl-L-alpha-amino acids 12.08
SN-GLYCERO-3-PHOSPHOCHOLINE MSI1 Regular 12.099 258.1101 [M+H]+ 40 1.877 1832962 0.976 SN-glycero-3-phosphocholine [(2R)-2,3-dihydroxypropyl] 2-(trimethylammonio)ethyl phosphate sn-glycero-3-phosphocholine 657272 PubChem C8H20NO6P SUHOQUVVVLNYQR-MRVPVSSYSA-N C[N+](C)(C)CCOP(=O)([O-])OC[C@@H](CO)O 981 0.859 985 999 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines Glycerophosphocholines 11.23
CAR(3:0) MSI1 Regular 6.782 218.1386 [M+H]+ 40 1.477 621618 0.978 O-propanoyl-carnitine (3R)-3-(propanoyloxy)-4-(trimethylazaniumyl)butanoate CAR(3:0) HMDB0062514 HMDB C10H19NO4 UFAHZIUFPNSHSL-MRVPVSSYSA-N [H][C@@](CC([O-])=O)(C[N+](C)(C)C)OC(=O)CC 566 0.723 893 981 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Acyl carnitines 6.47
INOSINE MSI1 Regular 6.447 291.0704 [M+Na]+ 20 0.502 908992 0.949 Inosine 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-3H-purin-6-one Inosine HMDB0000195 HMDB C10H12N4O5 UGQMRVRMYYASKQ-KQYNXXCUSA-N OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1NC=NC2=O 591 0.855 975 999 NIST17 MSMS Organic compounds Nucleosides, nucleotides, and analogues Purine nucleosides NA Purine nucleosides 5.7
4-ACETAMIDOBUTANOIC ACID MSI1 InSource 2.1 146.0807 [M+H]+ 20 0.679 703992 0.921 4-Acetamidobutanoic acid 4-acetamidobutanoic acid 4-Acetamidobutanoic acid HMDB0003681 HMDB C6H11NO3 UZTFMUBKZQVKLK-UHFFFAOYSA-N CC(=O)NCCCC(O)=O 701 0.752 963 999 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Gamma amino acids and derivatives 4.04
GLUTAMIC ACID MSI1 Regular 12.666 148.0602 [M+H]+ 20 1.468 342119 0.819 L-Glutamic acid (2S)-2-aminopentanedioic acid Glutamic acid HMDB0000148 HMDB C5H9NO4 WHUUTDBJXJRKMK-VKHMYHEASA-N N[C@@H](CCC(O)=O)C(O)=O 844 0.896 988 999 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Glutamic acid and derivatives 13.16
TRIGONELLINE MSI1 Regular 8.472 138.0548 [M+H]+ 80 2.815 1284283 0.946 Trigonelline 1-methylpyridin-1-ium-3-carboxylate Trigonelline HMDB0000875 HMDB C7H7NO2 WWNNZCOKKKDOPX-UHFFFAOYSA-N C[N+]1=CC=CC(=C1)C([O-])=O 928 0.868 954 979 NIST17 MSMS Organic compounds Alkaloids and derivatives NA NA Alkaloids and derivatives 6.53
D-GLUTAMINE MSI1 Regular 12.013 147.076 [M+H]+ 20 1.055 60070919 0.959 D-Glutamine (2R)-2-amino-4-carbamoylbutanoic acid D-Glutamine HMDB0003423 HMDB C5H10N2O3 ZDXPYRJPNDTMRX-GSVOUGTGSA-N N[C@H](CCC(N)=O)C(O)=O 885 0.931 969 988 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues D-alpha-amino acids 13.05
(2R)-7,13-DIAZATETRACYCLO[7.7.1.02,7.013,17]HEPTADEC-4-EN-6-ONE MSI2A Regular 2.626 136.1119 [M+H-C6H9ON]+ 80 2.842 116601 0.761 1H,5H,10H-Dipyrido[2,1-f:3',2',1'-ij][1,6]naphthyridin-10-one, 2,3,6,7,7a,8,13,13a,13b,13c-decahydro-, (13aR)- (2R)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-6-one 5271988 PubChem C15H22N2O AAGFPTSOPGCENQ-PYYBWGNESA-N C1CC2CN3[C@H](CC=CC3=O)C4C2N(C1)CCC4 570 0.715 759 799 NIST17 MSMS Organic compounds Alkaloids and derivatives Lupin alkaloids Matrine alkaloids Matrine alkaloids 3.18
4-[(2-CHLOROACETYL)AMINO]BENZOIC ACID ISOPROPYL ESTER MSI2A InSource 1.335 211.0711 [M+H]+ 40 2.903 320316 0.605 Isopropyl 4-[(chloroacetyl)amino]benzoate 4-[(2-chloroacetyl)amino]benzoic acid isopropyl ester 236737 PubChem C12H14ClNO3 ACETYTFNTSLETR-UHFFFAOYSA-N CC(C)OC(=O)C1=CC=C(C=C1)NC(=O)CCl 748 0.692 799 947 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Acylaminobenzoic acid and derivatives 1.77
3-METHOXY-2-(3-METHYLBUT-2-ENYL)-5-PHENETHYL-PHENOL MSI2A InSource 0.957 226.1224 [M+H]+ 40 1.72 604908 0.524 3-Methoxy-5-(2-phenylethyl)-2-prenylphenol 3-methoxy-2-(3-methylbut-2-enyl)-5-phenethyl-phenol 14805915 PubChem C20H24O2 ADDCNOCQPWDJSR-UHFFFAOYSA-N CC(=CCC1=C(C=C(C=C1OC)CCC2=CC=CC=C2)O)C 547 0.658 885 964 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Stilbenes Stilbenes 1.18
1-(2,4-DIMETHYLPHENYL)-3-PROPYL-THIOUREA MSI2A Regular 2.111 122.0963 [M+H-C4H7NS]+ 80 2.977 104505 0.817 1-(2,4-Dimethylphenyl)-3-propylthiourea 1-(2,4-dimethylphenyl)-3-propyl-thiourea 2171125 PubChem C12H18N2S AFOQGRQJWGQCMC-UHFFFAOYSA-N CCCNC(=S)NC1=C(C=C(C=C1)C)C 675 0.659 825 891 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives N-phenylthioureas N-phenylthioureas 1.32
N-PHENYLCARBAMIC ACID [2-(ETHYLAMINO)-2-KETO-1-METHYL-ETHYL] ESTER MSI2A Regular 1.595 118.0859 [M+H-C7H5ON]+ 20 1.695 1251332 0.731 CARBETAMIDE N-phenylcarbamic acid [2-(ethylamino)-2-keto-1-methyl-ethyl] ester 27689 PubChem C12H16N2O3 AMRQXHFXNZFDCH-UHFFFAOYSA-N CCNC(=O)C(C)OC(=O)NC1=CC=CC=C1 431 0.677 554 750 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenylcarbamic acid esters Phenylcarbamic acid esters 1.83
4-KETO-6-METHYL-1H-PYRIDINE-3-CARBOXYLIC ACID MSI2A InSource 2.125 153.0658 [M+H-H2O]+ 80 1.766 3328203 0.957 4-Hydroxy-6-methylnicotinic acid 4-keto-6-methyl-1H-pyridine-3-carboxylic acid 10702014 PubChem C7H7NO3 AOJLDZLRTUWFFY-UHFFFAOYSA-N CC1=CC(=O)C(=CN1)C(=O)O 542 0.731 765 816 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyridinecarboxylic acids and derivatives Pyridinecarboxylic acids 2.64
2-(DIETHYLAMINO)ETHAN-1-OL MSI2A Regular 4.085 118.1224 [M+H]+ 40 1.097 324901 0.948 2-Diethylaminoethanol 2-(diethylamino)ethan-1-ol HMDB0033971 HMDB C6H15NO BFSVOASYOCHEOV-UHFFFAOYSA-N CCN(CC)CCO 691 0.651 871 961 NIST17 MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines 1,2-aminoalcohols 4.57
3-AMINO-2-METHYL-N-THIAZOL-2-YL-BENZAMIDE MSI2A InSource 2.55 209.1072 [M+H]+ 80 1.986 2928376 0.994 3-Amino-2-methyl-N-(1,3-thiazol-2-yl)benzamide 3-amino-2-methyl-N-thiazol-2-yl-benzamide 16773971 PubChem C11H11N3OS BKVQFZRVHJIGLA-UHFFFAOYSA-N CC1=C(C=CC=C1N)C(=O)NC2=NC=CS2 897 0.82 922 948 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Aminobenzoic acids and derivatives 2.66
2-(2-METHYLCOUMARAN-5-YL)ACETIC ACID MSI2A InSource 0.941 236.1643 [M+H]+ 40 2.822 1330598 0.86 (2-Methyl-2,3-dihydro-1-benzofuran-5-yl)acetic acid 2-(2-methylcoumaran-5-yl)acetic acid 18524794 PubChem C11H12O3 BPMMAGXJCCLHSC-UHFFFAOYSA-N CC1CC2=C(O1)C=CC(=C2)CC(=O)O 821 0.779 881 940 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Coumarans Coumarans 1.43
PHENACYL(TRIPHENYL)PHOSPHONIUM MSI2A InSource 2.877 400.1671 [Cat-C8H6]+ 40 2.812 373030 0.933 (2-Oxo-2-phenylethyl)(triphenyl)phosphonium phenacyl(triphenyl)phosphonium 197065 PubChem C26H22OP CBQRJWBLUBDHAZ-UHFFFAOYSA-N C1=CC=C(C=C1)C(=O)C[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 692 0.668 788 912 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenylphosphines and derivatives Phenylphosphines and derivatives 2.42
2,3-DIMETHYL-4-NITRO-1-OXIDO-PYRIDIN-1-IUM MSI2A InSource 1.453 211.0713 [M+H]+ 40 2.613 208216 0.578 2,3-Dimethyl-4-nitropyridine 1-oxide 2,3-dimethyl-4-nitro-1-oxido-pyridin-1-ium 148223 PubChem C7H8N2O3 CFMTVTYBZMKULI-UHFFFAOYSA-N CC1=C(C=C[N+](=C1C)[O-])[N+](=O)[O-] 690 0.654 782 920 NIST20 HighRes MSMS Organic compounds Organic 1,3-dipolar compounds Allyl-type 1,3-dipolar organic compounds Organic nitro compounds C-nitro compounds 1.77
2-DIPHENYLPHOSPHORYL-N-ETHYL-ACETAMIDE MSI2A InSource 1.196 349.1199 [M+H]+ 40 2.667 7435234 0.984 Acetamide, 2-(diphenylphosphinyl)-N-ethyl- 2-diphenylphosphoryl-N-ethyl-acetamide 796967 PubChem C16H18NO2P CGYYMVYKABNOTN-UHFFFAOYSA-N CCNC(=O)CP(=O)(C1=CC=CC=C1)C2=CC=CC=C2 939 0.852 954 975 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenylphosphines and derivatives Phenylphosphines and derivatives 1.5
N,N'-BIS(P-TOLYL)MALONAMIDE MSI2A InSource 0.967 192.1381 [M+H]+ 40 2.761 327232 0.939 p-Malonotoluidide N,N'-bis(p-tolyl)malonamide 95277 PubChem C17H18N2O2 CIGKFIJIRVGTGE-UHFFFAOYSA-N CC1=CC=C(C=C1)NC(=O)CC(=O)NC2=CC=C(C=C2)C 730 0.754 828 930 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Anilides Anilides 1.55
3-(2-HYDROXYPHENYL)PROPANOIC ACID MSI2A Regular 2.741 167.0702 [M+H]+ 40 2.195 68762 0.393 3-(2-Hydroxyphenyl)propanoic acid 3-(2-hydroxyphenyl)propanoic acid 3-(2-Hydroxyphenyl)propanoic acid HMDB0033752 HMDB C9H10O3 CJBDUOMQLFKVQC-UHFFFAOYSA-N OC(=O)CCC1=CC=CC=C1O 693 0.676 777 972 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Phenylpropanoic acids NA Phenylpropanoic acids 1.85
BENALAXYL MSI2A InSource 1.359 178.159 [M+H]+ 40 2.5 496022 0.656 Benalaxyl CHEBI:82777 ChEBI C20H23NO3 CJPQIRJHIZUAQP-UHFFFAOYSA-N COC(=O)C(C)N(C(=O)Cc1ccccc1)c1c(C)cccc1C 744 0.711 801 855 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alpha amino acid esters 1.41
1,1-DIMETHYLPYRROLIDIN-1-IUM-2-CARBOXYLATE MSI2A Regular 7.717 144.1016 [M+H]+ 80 1.399 3539444 0.962 1,1-Dimethylpyrrolidinium-2-carboxylate 1,1-dimethylpyrrolidin-1-ium-2-carboxylate 554 PubChem C7H13NO2 CMUNUTVVOOHQPW-UHFFFAOYSA-N C[N+]1(CCCC1C(=O)[O-])C 869 0.817 969 987 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Proline and derivatives 6.83
2-BENZAMIDO-4,5,6,7-TETRAHYDROBENZOTHIOPHENE-3-CARBOXYLIC ACID MSI2A InSource 1.046 242.1173 [M+H]+ 40 1.487 1153971 0.718 2-(Benzoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid 2-benzamido-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid 699462 PubChem C16H15NO3S CMYBPWJIHAYXGS-UHFFFAOYSA-N C1CCC2=C(C1)C(=C(S2)NC(=O)C3=CC=CC=C3)C(=O)O 900 0.713 935 972 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Benzamides 1.87
2-[2-(2-BUTOXYETHOXY)ETHOXY]ETHANOL MSI2A Regular 1.483 151.0961 [M+H-C4H8]+ 20 0.499 520617 0.981 TRIETHYLENE GLYCOL MONOBUTYL ETHER 2-[2-(2-butoxyethoxy)ethoxy]ethanol 8923 PubChem C10H22O4 COBPKKZHLDDMTB-UHFFFAOYSA-N CCCCOCCOCCOCCO 663 0.821 972 995 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Ethers Polyethylene glycols 2.07
2,2-DIMETHYL-3-(2-METHYLPROP-1-ENYL)CYCLOPROPANECARBOXYLIC ACID (1,3-DIKETO-4,5,6,7-TETRAHYDROISOINDOL-2-YL)METHYL ESTER MSI2A InSource 1.032 193.1334 [M+H]+ 40 2.685 531471 0.595 Tetramethrin 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylic acid (1,3-diketo-4,5,6,7-tetrahydroisoindol-2-yl)methyl ester 83975 PubChem C19H25NO4 CXBMCYHAMVGWJQ-UHFFFAOYSA-N CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C 655 0.662 729 927 NIST17 MSMS Organic compounds Organoheterocyclic compounds Isoindoles and derivatives Isoindolines Isoindolones 1.31
2-AMINOETHYL-[2-[4-(2-AMINOETHYL)PIPERAZINO]ETHYL]AMINE MSI2A Regular 8.136 156.149 [M+H-C2H8N2]+ 20 1.067 617242 0.699 1,4-Piperazinediethanamine, N-(2-aminoethyl)- 2-aminoethyl-[2-[4-(2-aminoethyl)piperazino]ethyl]amine 161703 PubChem C10H25N5 CXNQJNPKMZRHBC-UHFFFAOYSA-N C1CN(CCN1CCN)CCNCCN 335 0.742 894 980 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Diazinanes Piperazines N-alkylpiperazines 8.02
1-METHYL-4-(1-METHYLPYRROLIDIN-2-YL)-9H-BETA-CARBOLINE MSI2A Regular 3.019 183.0916 [M+H-C5H9N]+ 80 2.147 514411 0.734 9H-Pyrido(3,4-b)indole, 1-methyl-4-(1-methyl-2-pyrrolidinyl)-, (S)- 1-methyl-4-(1-methylpyrrolidin-2-yl)-9H-beta-carboline 5748597 PubChem C17H19N3 DIZAFWUMCZPYGF-UHFFFAOYSA-N CC1=NC=C(C2=C1NC3=CC=CC=C32)C4CCCN4C 484 0.671 863 908 NIST20 HighRes MSMS Organic compounds Alkaloids and derivatives Harmala alkaloids Harmala alkaloids 3.18
PRAMOCAINE MSI2A InSource 3.599 229.1546 [M+H-C10H14O2]+ 40 2.168 166478 0.706 Pramocaine 4-[3-(4-butoxyphenoxy)propyl]morpholine Pramocaine DB09345 DrugBank C17H27NO3 DQKXQSGTHWVTAD-UHFFFAOYSA-N CCCCOC1=CC=C(OCCCN2CCOCC2)C=C1 562 0.653 863 998 NIST20 HighRes MSMS Organic compounds Benzenoids Phenol ethers NA Phenol ethers 2.91
ONDANSETRON MSI2A InSource 1.009 200.1432 [M+H]+ 80 2.589 2087562 0.796 Ondansetron 9-methyl-3-[(2-methyl-1H-imidazol-1-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazol-4-one Ondansetron HMDB0005035 HMDB C18H19N3O FELGMEQIXOGIFQ-UHFFFAOYSA-N CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2 696 0.714 794 825 NIST17 MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Carbazoles Carbazoles 1.58
(E)-3,10-DIHYDROXY-4,9-DIMETHYL-DODEC-6-ENEDIOIC ACID MSI2A Regular 2.476 289.1644 [M+H]+ 40 2.636 262475 0.835 (E)-3,10-Dihydroxy-4,9-dimethyldodec-6-enedioic acid (E)-3,10-dihydroxy-4,9-dimethyl-dodec-6-enedioic acid 129008872 PubChem C14H24O6 FIDISSFBBFUTOK-ONEGZZNKSA-N CC(C/C=C/CC(C)C(CC(=O)O)O)C(CC(=O)O)O 390 0.659 687 796 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Hydroxy acids and derivatives Medium-chain hydroxy acids and derivatives Medium-chain hydroxy acids and derivatives 2.97
2-(TRIBROMOMETHYLSULFONYL)PYRIDINE MSI2A InSource 2.261 96.0442 [M+H-CBr3O]+ 40 1.363 96395 0.88 2-Pyridyl Tribromomethyl Sulfone 2-(tribromomethylsulfonyl)pyridine 11315382 PubChem C6H4Br3NO2S FRCQMXHPNJVPJC-UHFFFAOYSA-N C1=CC=NC(=C1)S(=O)(=O)C(Br)(Br)Br 364 0.798 999 999 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyridines and derivatives 2.08
2-(2-AMINO-3-METHYLBUTANAMIDO)-3-PHENYLPROPANOIC ACID MSI2A Regular 7.917 166.0859 [M+H-C5H9NO]+ 20 0.524 619132 0.914 Valyl-Phenylalanine 2-(2-amino-3-methylbutanamido)-3-phenylpropanoic acid HMDB0029134 HMDB C14H20N2O3 GJNDXQBALKCYSZ-UHFFFAOYSA-N CC(C)C(N)C(=O)NC(CC1=CC=CC=C1)C(O)=O 880 0.955 986 999 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 7.12
5-CYCLOPROPYLISOXAZOLE-3-CARBOXYLIC ACID METHYL ESTER MSI2A InSource 2.146 177.0658 [M+H]+ 20 0.591 2045880 0.989 Methyl 5-cyclopropylisoxazole-3-carboxylate 5-cyclopropylisoxazole-3-carboxylic acid methyl ester 7141936 PubChem C8H9NO3 GLVAWJNBOCMLMP-UHFFFAOYSA-N COC(=O)C1=NOC(=C1)C2CC2 591 0.676 974 980 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Azoles Isoxazoles Cyclopropylisoxazoles 1.52
1-AMYLINDOLE-3-CARBOXYLIC ACID MSI2A InSource 2.564 163.1228 [M+H]+ 40 2.816 81840 0.698 1-pentyl-1H-indole-3-carboxylic acid 1-amylindole-3-carboxylic acid 17381723 PubChem C14H17NO2 HAPJUNILBCTRIJ-UHFFFAOYSA-N CCCCCN1C=C(C2=CC=CC=C21)C(=O)O 639 0.661 763 894 NIST17 MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Indolecarboxylic acids and derivatives Indolecarboxylic acids and derivatives 1.7
4-(METHYLAMINO)-1-(3-PYRIDYL)BUTAN-1-OL MSI2A Regular 4.378 163.1228 [M+H-H2O]+ 40 2.615 1480485 0.807 rac-4-(Methylamino)-1-(3-pyridyl)-1-butanol 4-(methylamino)-1-(3-pyridyl)butan-1-ol 4071159 PubChem C10H16N2O HGDXAKRZPVKQSZ-UHFFFAOYSA-N CNCCCC(C1=CN=CC=C1)O 769 0.833 856 933 NIST17 MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines Aralkylamines 4.46
1-PHENYLHEX-1-YN-3-OL MSI2A InSource 0.978 201.196 [M+H-H2O]+ 40 3.03 556996 0.519 1-phenylhex-1-yn-3-ol 1-phenylhex-1-yn-3-ol 582987 PubChem C12H14O HGUIQUVFOYTZNC-UHFFFAOYSA-N CCCC(C#CC1=CC=CC=C1)O 780 0.789 809 957 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives NA Benzene and substituted derivatives 1.36
ADIPIC ACID DIHEXYL ESTER MSI2A InSource 1.348 187.0964 [M+H]+ 20 1.722 18323610 0.986 Dihexyl adipate adipic acid dihexyl ester 8046 PubChem C18H34O4 HHECSPXBQJHZAF-UHFFFAOYSA-N CCCCCCOC(=O)CCCCC(=O)OCCCCCC 721 0.662 925 976 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty acid esters 1.17
(2S)-2-{[(2S)-2-AMINO-1-HYDROXYPROPYLIDENE]AMINO}-4-(C-HYDROXYCARBONIMIDOYL)BUTANOIC ACID MSI2A InSource 12 293.1455 [M+H]+ 20 0.772 746936 1 Alanyl Glutamine (2S)-2-{[(2S)-2-amino-1-hydroxypropylidene]amino}-4-(C-hydroxycarbonimidoyl)butanoic acid DB11876 DrugBank C8H15N3O4 HJCMDXDYPOUFDY-WHFBIAKZSA-N [H][C@@](C)(N)C(O)=N[C@@]([H])(CCC(O)=N)C(O)=O 493 0.731 857 868 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Peptides 12.79
(2E,6E,11E)-18-[2,6-BIS(OXIDANYLIDENE)PIPERIDIN-4-YL]-8-METHOXY-10,12,14-TRIMETHYL-9,13-BIS(OXIDANYL)-15-OXIDANYLIDENE-OCTADECA-2,6,11-TRIENOIC ACID MSI2A InSource 3.332 250.1799 [M+H-C12H23NO5]+ 40 3.087 863836 0.981 (2E,6E,11E)-18-(2,6-Dioxopiperidin-4-YL)-9,13-dihydroxy-8-methoxy-10,12,14-trimethyl-15-oxooctadeca-2,6,11-trienoic acid (2E,6E,11E)-18-[2,6-bis(oxidanylidene)piperidin-4-yl]-8-methoxy-10,12,14-trimethyl-9,13-bis(oxidanyl)-15-oxidanylidene-octadeca-2,6,11-trienoic acid 9849125 PubChem C27H41NO8 HJCZOTBHYAPUHT-XHOLQODBSA-N CC(/C=C(C)/C(C(C)C(=O)CCCC1CC(=O)NC(=O)C1)O)C(C(/C=C/CC/C=C/C(=O)O)OC)O 799 0.817 858 920 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives 3.24
2,4-DITERT-BUTYL-6-[(DIMETHYLAMINO)METHYL]PHENOL MSI2A Regular 2.078 264.2321 [M+H]+ 20 0.075 7322119 0.971 2,4-Di-tert-butyl-6-dimethylaminomethyl-phenol 2,4-ditert-butyl-6-[(dimethylamino)methyl]phenol 224533 PubChem C17H29NO HKFRBBJLBRGTLM-UHFFFAOYSA-N CC(C)(C)C1=CC(=C(C(=C1)C(C)(C)C)O)CN(C)C 610 0.876 999 999 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenylpropanes Phenylpropanes 3.06
8-HYDROXY-2,10,10-TRIMETHYL-TRICYCLO[6.3.0.01,5]UNDEC-6-ENE-6-CARBOXYLIC ACID MSI2A Regular 1.125 233.1533 [M+H-H2O]+ 40 3.178 163393 0.792 8-Hydroxy-2,10,10-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carboxylic acid 8-hydroxy-2,10,10-trimethyl-tricyclo[6.3.0.01,5]undec-6-ene-6-carboxylic acid 128963627 PubChem C15H22O3 HVBQZYOWNDKXFI-UHFFFAOYSA-N CC1CCC2C13CC(CC3(C=C2C(=O)O)O)(C)C 644 0.681 757 903 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Triquinane sesquiterpenoids 1.67
2-BENZYLMALONIC ACID DIETHYL ESTER MSI2A InSource 1.412 189.1022 [M+H]+ 40 2.221 83544 0.81 Diethyl benzylmalonate 2-benzylmalonic acid diethyl ester 69090 PubChem C14H18O4 ICZLTZWATFXDLP-UHFFFAOYSA-N CCOC(=O)C(CC1=CC=CC=C1)C(=O)OCC 677 0.67 763 970 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty acid esters 1.12
CAR(4:0(3ME)) MSI2A Regular 5.022 246.1699 [M+H]+ 40 1.089 587264 0.95 isovaleryl-L-carnitine (3R)-3-[(3-methylbutanoyl)oxy]-4-(trimethylazaniumyl)butanoate CAR(4:0(3Me)) LMFA07070077 LipidMaps C12H23NO4 IGQBPDJNUXPEMT-SNVBAGLBSA-N [N+](C[C@@H](CC([O-])=O)OC(CC(C)C)=O)(C)(C)C 563 0.775 913 973 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Acyl carnitines 4.82
N,N-BIS(PHENYLMETHYL)-N'-PROP-2-ENYLCARBAMIMIDOTHIOIC ACID MSI2A Regular 2.838 198.1274 [M+H-C4H5NS]+ 20 0.825 5667468 0.96 N,N-dibenzyl-N'-prop-2-enylcarbamimidothioic acid N,N-bis(phenylmethyl)-N'-prop-2-enylcarbamimidothioic acid 306171 PubChem C18H20N2S IPNYWESNDBXTQP-UHFFFAOYSA-N C=CCN=C(N(CC1=CC=CC=C1)CC2=CC=CC=C2)S 803 0.959 985 999 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzene and substituted derivatives 2.44
4-AMINO-2-METHYL-BENZAMIDE MSI2A InSource 2.614 210.1107 [M+H-NH3]+ 80 2.804 627578 0.737 4-Amino-2-methylbenzamide 4-amino-2-methyl-benzamide 23068206 PubChem C8H10N2O IYQCSEZUPXDMGS-UHFFFAOYSA-N CC1=C(C=CC(=C1)N)C(=O)N 685 0.719 753 816 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Aminobenzoic acids and derivatives 2.86
1-(BUTYLAMINO)-3-PHENOXY-PROPAN-2-OL MSI2A Regular 3.482 206.1538 [M+H-H2O]+ 40 2.3 360381 0.738 1-(Butylamino)-3-phenoxypropan-2-ol 1-(butylamino)-3-phenoxy-propan-2-ol 137867 PubChem C13H21NO2 JCLZQRQJFXFGGK-UHFFFAOYSA-N CCCCNCC(COC1=CC=CC=C1)O 841 0.698 874 958 NIST20 HighRes MSMS Organic compounds Benzenoids Phenol ethers Phenol ethers 3.49
(3Z)-HEX-3-EN-1-YL (2E)-2-METHYLBUT-2-ENOATE MSI2A InSource 1.197 187.0963 [M+H-C6H10]+ 40 0.766 1070633 1 cis-3-Hexenyl tiglate (3Z)-hex-3-en-1-yl (2E)-2-methylbut-2-enoate HMDB0038279 HMDB C11H18O2 JNWQKXUWZWKUAY-JQEGGOPCSA-N CCC=C/CCOC(=O)C(C)=CC 322 0.693 901 999 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty acid esters 1.18
N-(4-METHOXY-2-NITRO-PHENYL)ISONICOTINAMIDE MSI2A InSource 1.617 124.0582 [M+H-C7H6N2O2]+ 80 2.127 3071035 0.856 N-(4-Methoxy-2-nitrophenyl)pyridine-4-carboxamide N-(4-methoxy-2-nitro-phenyl)isonicotinamide 2789565 PubChem C13H11N3O4 JOVGZSBPOPXXFG-UHFFFAOYSA-N COC1=CC(=C(C=C1)NC(=O)C2=CC=NC=C2)[N+](=O)[O-] 684 0.667 699 708 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Anilides Aromatic anilides 1.8
N-ACETYLORNITHINE MSI2A Regular 11.261 175.1075 [M+H]+ 20 1.665 368845 0.842 N-Acetylornithine (2S)-5-amino-2-acetamidopentanoic acid N-Acetylornithine HMDB0003357 HMDB C7H14N2O3 JRLGPAXAGHMNOL-LURJTMIESA-N CC(=O)N[C@@H](CCCN)C(O)=O 637 0.756 796 829 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N-acyl-L-alpha-amino acids 12.06
4-(4-BROMOPHENYL)-2,5-DIMETHYL-THIAZOLE MSI2A InSource 1.021 163.0574 [M+H]+ 40 2.622 408013 0.502 4-(4-Bromophenyl)-2,5-dimethylthiazole 4-(4-bromophenyl)-2,5-dimethyl-thiazole 4320274 PubChem C11H10BrNS JSTYHWXLJQUUID-UHFFFAOYSA-N CC1=C(N=C(S1)C)C2=CC=C(C=C2)Br 667 0.687 811 858 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Azoles Thiazoles 2,4,5-trisubstituted thiazoles 1.47
(4S,5R,6R,7S,8R)-4,6,7,8,9-PENTAHYDROXY-5-[(1-HYDROXYETHYLIDENE)AMINO]-2-OXONONANOIC ACID MSI2A Regular 13.005 310.1135 [M+H]+ 20 3.42 1077336 0.984 Aceneuramic acid (4S,5R,6R,7S,8R)-4,6,7,8,9-pentahydroxy-5-[(1-hydroxyethylidene)amino]-2-oxononanoic acid DB11797 DrugBank C11H19NO9 KBGAYAKRZNYFFG-BOHATCBPSA-N [H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(N=C(C)O)[C@@]([H])(O)CC(=O)C(O)=O 829 0.756 862 989 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Sugar acids and derivatives 13.28
EDETIC ACID MSI2A Regular 13.474 293.0984 [M+H]+ 20 0.902 1001085 0.969 Edetic Acid 2-({2-[bis(carboxymethyl)amino]ethyl}(carboxymethyl)amino)acetic acid Edetic Acid HMDB0015109 HMDB C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O 632 0.904 942 988 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Tetracarboxylic acids and derivatives 13.46
5-DIPHENYLPHOSPHORYLVALERIC ACID MSI2A InSource 1.382 382.1566 [M+H]+ 40 2.858 149132 0.958 5-(Diphenylphosphinyl)pentanoic acid 5-diphenylphosphorylvaleric acid 10380172 PubChem C17H19O3P KIGXMYYGQYMICF-UHFFFAOYSA-N C1=CC=C(C=C1)P(=O)(CCCCC(=O)O)C2=CC=CC=C2 683 0.68 774 894 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenylphosphines and derivatives Phenylphosphines and derivatives 1.54
2,3,4,5-TETRAHYDRO-1-BENZOXEPIN-3-ONE MSI2A InSource 1.261 252.1593 [M+H]+ 40 2.585 96597 0.954 4,5-Dihydro-1-benzoxepin-3(2H)-one 2,3,4,5-tetrahydro-1-benzoxepin-3-one HMDB0029714 HMDB C10H10O2 KKXKJOBVUSXAFR-UHFFFAOYSA-N O=C1CCC2=CC=CC=C2OC1 740 0.662 772 938 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Benzoxepines NA Benzoxepines 1.59
N-METHYLISOLEUCINE MSI2A InSource 8.098 146.1732 [M+H]+ 20 2.276 101600 0.387 N-methylisoleucine N-methylisoleucine CHEBI:64350 ChEBI C7H15NO2 KSPIYJQBLVDRRI-UHFFFAOYSA-N CCC(C)C(NC)C(O)=O 306 0.673 622 794 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Isoleucine and derivatives 7.17
HORDENINE MSI2A Regular 3.787 166.1225 [M+H]+ 40 2.254 639693 0.875 Hordenine 4-[2-(dimethylamino)ethyl]phenol Hordenine HMDB0004366 HMDB C10H15NO KUBCEEMXQZUPDQ-UHFFFAOYSA-N CN(C)CCC1=CC=C(O)C=C1 711 0.718 773 954 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenethylamines Phenethylamines 3.54
2,6-DITERT-BUTYL-4-(MORPHOLINOMETHYL)PHENOL MSI2A Regular 2.075 219.1744 [M+H-C4H9NO]+ 40 3.15 2466609 0.971 2,6-Bis(tert-butyl)-4-(4-morpholinylmethyl)phenol 2,6-ditert-butyl-4-(morpholinomethyl)phenol 76014 PubChem C19H31NO2 KWGUJRCPGGSTKB-UHFFFAOYSA-N CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CN2CCOCC2 978 0.892 980 988 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenylpropanes Phenylpropanes 3.03
PPG.3 MSI2A Regular 1.138 193.1433 [M+H]+ 20 0.922 828992 0.93 PPG.3 32611 PubChem C9H20O4 LCZVSXRMYJUNFX-UHFFFAOYSA-N CC(CO)OCC(C)OCC(C)O 323 0.761 622 999 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Alcohols and polyols Secondary alcohols 2.04
2-HYDROXYQUINOLINE MSI2A Regular 1.404 146.0597 [M+H]+ 80 2.722 442714 0.943 2-HYDROXYQUINOLINE 1H-QUINOLIN-2-ONE 2-hydroxyquinoline 6038 PubChem C9H7NO LISFMEBWQUVKPJ-UHFFFAOYSA-N C1=CC=C2C(=C1)C=CC(=O)N2 904 0.849 926 960 NIST17 MSMS Organic compounds Organoheterocyclic compounds Quinolines and derivatives Quinolones and derivatives Hydroquinolones 1.77
2-(2-ETHYLPHENYL)ACETONITRILE MSI2A Regular 0.962 119.0854 [M+H-HCN]+ 40 2.576 68517 0.905 2-(2-Ethylphenyl)acetonitrile 2-(2-ethylphenyl)acetonitrile 15112857 PubChem C10H11N LLLAUEJCYCBLPM-UHFFFAOYSA-N CCC1=CC=CC=C1CC#N 499 0.661 717 885 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzyl cyanides Benzyl cyanides 1.8
2-DIPHENYLPHOSPHORYLHYDROQUINONE MSI2A InSource 1.08 259.0882 [M+H-C6H6O2]+ 40 2.404 2063259 0.971 2,5-Dihydroxyphenyl(diphenyl)phosphine Oxide 2-diphenylphosphorylhydroquinone 2783495 PubChem C18H15O3P LLOXZCFOAUCDAE-UHFFFAOYSA-N C1=CC=C(C=C1)P(=O)(C2=CC=CC=C2)C3=C(C=CC(=C3)O)O 942 0.859 954 978 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenylphosphines and derivatives Phenylphosphines and derivatives 1.21
INDAN-2-YLAMINE MSI2A InSource 3.536 353.0397 [M+H]+ 40 2.111 320442 0.99 2-Aminoindan indan-2-ylamine 76310 PubChem C9H11N LMHHFZAXSANGGM-UHFFFAOYSA-N C1C(CC2=CC=CC=C21)N 756 0.715 895 984 NIST17 MSMS Organic compounds Benzenoids Indanes NA Indanes 3.22
(3R)-3-[(2-METHYLPROPANOYL)OXY]-4-(TRIMETHYLAZANIUMYL)BUTANOATE MSI2A Regular 5.643 232.1543 [M+H]+ 40 1.134 887532 0.988 Isobutyryl-L-carnitine (3R)-3-[(2-methylpropanoyl)oxy]-4-(trimethylazaniumyl)butanoate HMDB0000736 HMDB C11H21NO4 LRCNOZRCYBNMEP-SECBINFHSA-N CC(C)C(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C 616 0.772 932 982 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Acyl carnitines 5.51
ACETIC ACID (5',7,9,13-TETRAMETHYLSPIRO[5-OXAPENTACYCLO[10.8.0.02,9.04,8.013,18]EICOSANE-6,2'-TETRAHYDROPYRAN]-16-YL) ESTER MSI2A InSource 0.966 253.1618 [M+H]+ 40 3.472 5658136 0.805 Neotigogenin acetate acetic acid (5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]eicosane-6,2'-tetrahydropyran]-16-yl) ester 313012 PubChem C29H46O4 LVRAKYNQYKVPIK-UHFFFAOYSA-N CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC(=O)C)C)C)C)OC1 885 0.823 898 975 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids 1.76
2-[2-[2-[2-[2-[2-[2-[2-[2-(2-OXIDANYLPROPOXY)PROPOXY]PROPOXY]PROPOXY]PROPOXY]PROPOXY]PROPOXY]PROPOXY]PROPOXY]PROPAN-1-OL MSI2A InSource 1.054 309.2266 [M+H]+ 20 1.249 925330 0.906 PPG.10 2-[2-[2-[2-[2-[2-[2-[2-[2-(2-oxidanylpropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propan-1-ol 87390959 PubChem C30H62O11 MCVKSYYBBHNAFN-UHFFFAOYSA-N CC(CO)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)O 595 0.736 834 872 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Alcohols and polyols Secondary alcohols 1.38
N-(1-ADAMANTYL)-1-AMYL-INDOLE-3-CARBOXAMIDE MSI2A InSource 1.297 393.1906 [M+H-C14H18N2O]+ 40 2.912 1029422 0.809 APICA N-(1-adamantyl)-1-amyl-indole-3-carboxamide 71308155 PubChem C24H32N2O MDJYHWLDDJBTMX-UHFFFAOYSA-N CCCCCN1C=C(C2=CC=CC=C21)C(=O)NC34CC5CC(C3)CC(C5)C4 748 0.7 783 974 NIST17 MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Indolecarboxylic acids and derivatives Indolecarboxamides and derivatives 1.52
2,6-DIMETHYL-4-(METHYLTHIO)PHENOL MSI2A Regular 1.06 121.0644 [M+H-CH4S]+ 20 1.132 1727028 0.91 Phenol, 2,6-dimethyl-4-(methylthio)- 2,6-dimethyl-4-(methylthio)phenol 291784 PubChem C9H12OS MGOOYXDTXUPBTC-UHFFFAOYSA-N CC1=CC(=CC(=C1O)C)SC 837 0.914 875 896 NIST20 HighRes MSMS Organic compounds Benzenoids Phenols Cresols Ortho cresols 1.22
3,6,9,12,15-PENTAOXATRICOSAN-1-OL MSI2A InSource 1.548 240.1521 [M+H-C8H16]+ 20 1.955 1555564 0.744 3,6,9,12,15-PENTAOXATRICOSAN-1-OL 3,6,9,12,15-pentaoxatricosan-1-ol DB08249 DrugBank C18H38O6 MJELOWOAIAAUJT-UHFFFAOYSA-N CCCCCCCCOCCOCCOCCOCCOCCO 709 0.789 798 843 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Ethers Polyethylene glycols 1.44
2-[3-(LAUROYLAMINO)PROPYL-DIMETHYL-AMMONIO]ACETATE MSI2A Regular 4.505 343.2958 [M+H]+ 20 0.196 394586 1 Cocamidopropyl betaine 2-[3-(lauroylamino)propyl-dimethyl-ammonio]acetate 20280 PubChem C19H38N2O3 MRUAUOIMASANKQ-UHFFFAOYSA-N CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)[O-] 389 0.749 898 905 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 3.89
1-(4-PIPERIDYL)ETHANOL MSI2A Regular 3.747 112.1119 [M+H-H2O]+ 40 2.81 128751 0.905 1-(4-Piperidyl)ethanol 1-(4-piperidyl)ethanol 338321 PubChem C7H15NO NDJKRLGXVKYIGQ-UHFFFAOYSA-N CC(C1CCNCC1)O 725 0.665 760 845 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Piperidines Piperidines 4.62
CYCLOHEXYL-(2-NITROPHENYL)AMINE MSI2A Regular 1.673 139.0498 [M+H-C6H10]+ 20 0.553 1829789 0.755 N-cyclohexyl-2-nitroaniline cyclohexyl-(2-nitrophenyl)amine 3101179 PubChem C12H16N2O2 NENZSHGMDIEWOH-UHFFFAOYSA-N C1CCC(CC1)NC2=CC=CC=C2[N+](=O)[O-] 552 0.807 970 991 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Nitrobenzenes Nitrobenzenes 1.68
2-CHLORO-1-PHENOTHIAZIN-10-YL-PROPAN-1-ONE MSI2A InSource 1.28 216.0476 [M+H]+ 40 2.302 229538 0.767 2-Chloro-1-(10H-phenothiazin-10-yl)propan-1-one 2-chloro-1-phenothiazin-10-yl-propan-1-one 352185 PubChem C15H12ClNOS NFDHJLPQTVVBOU-UHFFFAOYSA-N CC(C(=O)N1C2=CC=CC=C2SC3=CC=CC=C31)Cl 661 0.667 857 946 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Benzothiazines Phenothiazines Phenothiazines 1.65
(Z)-2-OCTYLPENT-2-ENEDIOIC ACID MSI2A InSource 1.26 252.1592 [M+H-2H2O]+ 40 2.971 358601 0.95 (Z)-2-Octylpent-2-enedioic acid (Z)-2-octylpent-2-enedioic acid 71694435 PubChem C13H22O4 NIXDINZDFZJZHG-LUAWRHEFSA-N CCCCCCCC/C(=C/CC(=O)O)/C(=O)O 693 0.68 779 911 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 1.83
ACETIC ACID [(1S,3R)-1-[(2R)-3,3-DIMETHYLOXIRAN-2-YL]-3-[(5R,8S,9S,10S,11S,14R)-11-HYDROXY-3-KETO-4,4,8,10,14-PENTAMETHYL-1,2,5,6,7,9,11,12,15,16-DECAHYDROCYCLOPENTA[A]PHENANTHREN-17-YL]BUTYL] ESTER MSI2A InSource 1.003 269.1564 [M+H]+ 20 4.112 2163575 0.754 Alisol B 23-acetate acetic acid [(1S,3R)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-[(5R,8S,9S,10S,11S,14R)-11-hydroxy-3-keto-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]butyl] ester 14036811 PubChem C32H50O5 NLOAQXKIIGTTRE-JSWHPQHOSA-N C[C@H](C[C@@H]([C@@H]1C(O1)(C)C)OC(=O)C)C2=C3C[C@@H]([C@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@@]4([C@]3(CC2)C)C)(C)C)C)O 641 0.66 692 875 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids 1.89
3-DIPHENYLPHOSPHORYLPROPIONIC ACID MSI2A InSource 0.993 377.1662 [M+H-H2O]+ 40 3.282 720152 0.889 3-(Diphenylphosphoryl)propanoic acid 3-diphenylphosphorylpropionic acid 422589 PubChem C15H15O3P NMRMJFIEYIWRLJ-UHFFFAOYSA-N C1=CC=C(C=C1)P(=O)(CCC(=O)O)C2=CC=CC=C2 689 0.652 756 899 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenylphosphines and derivatives Phenylphosphines and derivatives 1.64
2-(DIBENZYLCARBAMOYL)BENZOIC ACID MSI2A Regular 2.764 198.1277 [M+H-C8H4O3]+ 20 0.836 15506245 0.968 2-(Dibenzylcarbamoyl)benzoic acid 2-(dibenzylcarbamoyl)benzoic acid 272861 PubChem C22H19NO3 NVRSHPQVYMJOAW-UHFFFAOYSA-N C1=CC=C(C=C1)CN(CC2=CC=CC=C2)C(=O)C3=CC=CC=C3C(=O)O 857 0.965 980 986 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Benzamides 1.77
(2R,3R,5S)-2-(6-AMINO-9H-PURIN-9-YL)-5-(HYDROXYMETHYL)OXOLAN-3-OL MSI2A InSource 4.434 269.1073 [M+NH4]+ 20 1.073 909561 0.925 Cordycepin (2R,3R,5S)-2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-ol DB12156 DrugBank C10H13N5O3 OFEZSBMBBKLLBJ-BAJZRUMYSA-N [H][C@@]1(CO)C[C@@]([H])(O)[C@@]([H])(O1)N1C=NC2=C(N)N=CN=C12 465 0.717 805 809 MONA Organic compounds Nucleosides, nucleotides, and analogues Purine nucleosides Purine 3'-deoxyribonucleosides Purine 3'-deoxyribonucleosides 5.43
4-({[1-(2-AMINOPHENYL)-3-METHYLBUTYL]-C-HYDROXYCARBONIMIDOYL}METHYL)-2-ETHOXYBENZOIC ACID MSI2A InSource 2.53 209.1072 [M+H]+ 80 2.229 343805 0.892 repaglinide aromatic amine 4-({[1-(2-aminophenyl)-3-methylbutyl]-C-hydroxycarbonimidoyl}methyl)-2-ethoxybenzoic acid HMDB0061005 HMDB C22H28N2O4 OSCVKZCOJUTUFD-UHFFFAOYSA-N CCOC1=C(C=CC(CC(O)=NC(CC(C)C)C2=CC=CC=C2N)=C1)C(O)=O 849 0.704 889 937 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenylacetamides Phenylacetamides 2.82
SPHINGANINE MSI2A InSource 3.411 112.1119 [M+H-2H2O]+ 40 3.038 290696 0.884 Sphinganine (2S,3R)-2-aminooctadecane-1,3-diol Sphinganine HMDB0000269 HMDB C18H39NO2 OTKJDMGTUTTYMP-ZWKOTPCHSA-N CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO 789 0.752 836 915 NIST17 MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines 1,2-aminoalcohols 3.58
(2-METHYL-3,4-DIHYDRO-1H-ISOQUINOLIN-5-YL)AMINE MSI2A Regular 3.151 163.1229 [M+H]+ 40 2.718 100270 0.585 2-Methyl-1,2,3,4-tetrahydroisoquinolin-5-amine (2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)amine 14171269 PubChem C10H14N2 OXWNTTVDTPIYRD-UHFFFAOYSA-N CN1CCC2=C(C1)C=CC=C2N 560 0.689 771 860 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Aminoquinolines and derivatives 3.98
[7,7,12,16-TETRAMETHYL-15-(6-METHYLHEPT-5-EN-2-YL)-6-PENTACYCLO[9.7.0.01,3.03,8.012,16]OCTADECANYL] ETHANOATE MSI2A InSource 0.973 255.1776 [M+Na]+ 40 3.003 1263091 0.715 9,19-Cyclo-9.beta.-lanost-24-en-3.beta.-ol, acetate [7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] ethanoate 518616 PubChem C32H52O2 PQNTWKDHNSWVPU-UHFFFAOYSA-N CC(CCC=C(C)C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)OC(=O)C)C)C 855 0.785 860 945 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Cycloartanols and derivatives Cycloartanols and derivatives 1.81
(3S,4AR,6AR,6BS,8AS,12AS,14AR,14BR)-8A-(HYDROXYMETHYL)-4,4,6A,6B,11,11,14B-HEPTAMETHYL-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,14,14A,14B-ICOSAHYDROPICEN-3-OL MSI2A InSource 1.008 253.1619 [M+H]+ 20 3.19 7749776 0.809 Erythrodiol (3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-ol HMDB0002360 HMDB C30H50O2 PSZDOEIIIJFCFE-OSQDELBUSA-N [H][C@@]12CC(C)(C)CC[C@]1(CO)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C 741 0.666 776 881 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids 1.34
CATHINONE MSI2A InSource 3.28 163.1229 [M+H]+ 40 2.765 105384 0.689 Cathinone (2S)-2-amino-1-phenylpropan-1-one Cathinone DB01560 DrugBank C9H11NO PUAQLLVFLMYYJJ-ZETCQYMHSA-N C[C@H](N)C(=O)C1=CC=CC=C1 615 0.66 758 891 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Alkyl-phenylketones 4.05
L-METHIONINE S-OXIDE MSI2A Regular 11.921 166.0529 [M+H]+ 20 2.162 130633 0.66 L-methionine S-oxide L-methionine S-oxide CHEBI:17016 ChEBI C5H11NO3S QEFRNWWLZKMPFJ-YGVKFDHGSA-N CS(=O)CC[C@H](N)C(O)=O 750 0.806 874 972 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues L-alpha-amino acids 12.03
(E)-3-PHENYLACRYLIC ACID (10-HYDROXY-9-ISOPROPYL-1,6-DIMETHYL-5,12-DIOXATRICYCLO[9.1.0.04,6]DODECAN-8-YL) ESTER MSI2A Regular 0.989 217.1587 [M+H-C9H12O4]+ 40 3.249 422742 0.867 (10-Hydroxy-1,6-dimethyl-9-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-8-yl) (E)-3-phenylprop-2-enoate (E)-3-phenylacrylic acid (10-hydroxy-9-isopropyl-1,6-dimethyl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-8-yl) ester 14155777 PubChem C24H32O5 QFWCWMZSCXWBAK-ZHACJKMWSA-N CC(C)C1C(CC2(C(O2)CCC3(C(C1O)O3)C)C)OC(=O)/C=C/C4=CC=CC=C4 783 0.782 861 923 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Germacrane sesquiterpenoids 0.86
(3R,5R,8R,9S,10S,13S,14S,17S)-10,13,17-TRIMETHYL-1,2,3,4,5,6,7,8,9,11,12,14,15,16-TETRADECAHYDROCYCLOPENTA[A]PHENANTHRENE-3,17-DIOL MSI2A InSource 1.098 271.1151 [M+H-H2O]+ 40 2.832 89819 0.862 UNII-I2617LFT4V (3R,5R,8R,9S,10S,13S,14S,17S)-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol 6454814 PubChem C20H34O2 QGKQXZFZOIQFBI-BJOXDUDZSA-N C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C)O)C)O 616 0.707 731 902 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Androgens and derivatives 1.05
6-AMINO-1-BENZYL-PYRIMIDINE-2,4-QUINONE MSI2A InSource 2.596 163.1229 [M+H]+ 40 0.916 868561 0.974 6-Amino-1-benzyluracil 6-amino-1-benzyl-pyrimidine-2,4-quinone 250746 PubChem C11H11N3O2 QMKJOZVQZBJSEC-UHFFFAOYSA-N C1=CC=C(C=C1)CN2C(=CC(=O)NC2=O)N 427 0.765 976 986 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Diazines Pyrimidines and pyrimidine derivatives Pyrimidones 2.35
2-(ETHYLAMINO)-1-PHENYL-PENTAN-1-ONE MSI2A InSource 2.534 163.1228 [M+H]+ 40 2.421 147324 0.74 2-(Ethylamino)-1-phenyl-1-pentanone 2-(ethylamino)-1-phenyl-pentan-1-one 205593 PubChem C13H19NO QQAHEGDXEXIQPR-UHFFFAOYSA-N CCCC(C(=O)C1=CC=CC=C1)NCC 684 0.685 794 906 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Alkyl-phenylketones 3.46
NICOFIBRATE MSI2A InSource 2.271 96.0443 [M+H-C10H11ClO2]+ 40 1.635 254131 0.916 nicofibrate CHEBI:135299 ChEBI C16H16ClNO3 RARQHAFNGNPQCZ-UHFFFAOYSA-N O(C(C(OCC=1C=CC=NC1)=O)(C)C)C2=CC=C(C=C2)Cl 564 0.761 839 930 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenoxyacetic acid derivatives Phenoxyacetic acid derivatives 1.54
METHYL(1-PHENYLETHYL)AMINE MSI2A InSource 2.63 176.1433 [M+H]+ 40 2.039 338405 0.962 N-Methyl-1-phenylethanamine methyl(1-phenylethyl)amine 577403 PubChem C9H13N RCSSHZGQHHEHPZ-UHFFFAOYSA-N CC(C1=CC=CC=C1)NC 915 0.796 932 984 NIST17 MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines Aralkylamines 3.61
SKF 91581 MSI2A InSource 1.791 125.1071 [M+H-CH5N]+ 40 2.422 264756 0.832 SK&F 91581 CHEBI:8987 ChEBI C8H14N4S RGIDMSNTKAZSFO-UHFFFAOYSA-N CNC(=S)NCCCc1c[nH]cn1 790 0.69 849 892 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Azoles Imidazoles Imidazoles 2.59
3-CHLORO-5,5-DIKETO-6-METHYL-BENZO[C][2,1]BENZOTHIAZEPIN-11-ONE MSI2A Regular 1.234 106.0649 [M+H-C7H3ClO3S]+ 40 1.48 63242 0.776 3-Chloro-6-methyl-dibenzo[C,F][1,2]thiazepin-11(6H)-one 5,5-dioxide 3-chloro-5,5-diketo-6-methyl-benzo[c][2,1]benzothiazepin-11-one 14950938 PubChem C14H10ClNO3S RGOFXWXKWORKIP-UHFFFAOYSA-N CN1C2=CC=CC=C2C(=O)C3=C(S1(=O)=O)C=C(C=C3)Cl 600 0.664 831 996 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Ketones 1.46
TRIPHENYLPHOSPHINE MSI2A InSource 1.274 247.0882 [M+H]+ 40 1.717 4272851 0.995 TRIPHENYLPHOSPHINE triphenylphosphine 11776 PubChem C18H15P RIOQSEWOXXDEQQ-UHFFFAOYSA-N C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3 857 0.773 943 976 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenylphosphines and derivatives Phenylphosphines and derivatives 0.95
(1R,3AR,8S,8AS)-1-ISOPROPYL-3A,6-DIMETHYL-2,3,4,7,8,8A-HEXAHYDROAZULENE-1,8-DIOL MSI2A Regular 1.09 203.1792 [M+H-2H2O]+ 40 3.064 287936 0.659 Jaeschkeanadiol (1R,3aR,8S,8aS)-1-isopropyl-3a,6-dimethyl-2,3,4,7,8,8a-hexahydroazulene-1,8-diol 10125228 PubChem C15H26O2 SUAPQGLGNKUSLY-LJISPDSOSA-N CC1=CC[C@]2(CC[C@]([C@@H]2[C@H](C1)O)(C(C)C)O)C 779 0.734 825 961 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids 1.05
TERT-BUTYL 2-OXOPIPERIDINE-1-CARBOXYLATE MSI2A Regular 1.462 100.0754 [M+H-C5H8O2]+ 80 1.854 751313 0.967 N-(tert-butoxycarbonyl)piperidin-2-one tert-butyl 2-oxopiperidine-1-carboxylate CHEBI:59556 ChEBI C10H17NO3 ULMHMJAEGZPQRY-UHFFFAOYSA-N CC(C)(C)OC(=O)N1CCCCC1=O 643 0.792 789 881 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Piperidines Piperidinecarboxylic acids and derivatives Piperidinecarboxylic acids 1.45
2-(2,6-DIMETHYLMORPHOLINO)ETHANOL MSI2A InSource 3.954 192.1593 [M+H-H2O]+ 40 2.872 308567 0.959 2-(2,6-Dimethyl-4-morpholinyl)ethanol 2-(2,6-dimethylmorpholino)ethanol 340704 PubChem C8H17NO2 VAFPVCCEXLHAGE-UHFFFAOYSA-N CC1CN(CC(O1)C)CCO 588 0.657 725 878 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Oxazinanes Morpholines Morpholines 4.17
(2S,3S,4S,5R,6R)-3,4,5-TRIHYDROXY-6-[[(3S,5S,8R,9S,10S,13S,14S)-17-KETO-10,13-DIMETHYL-1,2,3,4,5,6,7,8,9,11,12,14,15,16-TETRADECAHYDROCYCLOPENTA[A]PHENANTHREN-3-YL]OXY]TETRAHYDROPYRAN-2-CARBOXYLIC ACID MSI2A InSource 3.172 221.1728 [M+Na]+ 40 3.107 205724 0.858 Epiandrosterone Glucuronide (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,5S,8R,9S,10S,13S,14S)-17-keto-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]tetrahydropyran-2-carboxylic acid 10298641 PubChem C25H38O8 VFUIRAVTUVCQTF-PALHZPRPSA-N C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O 641 0.664 752 847 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Steroid glucuronide conjugates 3.75
1-DIPHENYLPHOSPHORYLCYCLOBUTANECARBOXYLIC ACID MSI2A InSource 1.629 481.2613 [M+H]+ 40 3.034 1857194 0.995 1-(Diphenylphosphoryl)cyclobutanecarboxylic acid 1-diphenylphosphorylcyclobutanecarboxylic acid 796963 PubChem C17H17O3P VLYPGJRSJFKNHX-UHFFFAOYSA-N C1CC(C1)(C(=O)O)P(=O)(C2=CC=CC=C2)C3=CC=CC=C3 638 0.678 774 850 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenylphosphines and derivatives Phenylphosphines and derivatives 1.51
CAR(6:0) MSI2A Regular 4.546 260.1856 [M+H]+ 40 1.168 230665 0.981 L-Hexanoylcarnitine (3R)-3-(hexanoyloxy)-4-(trimethylazaniumyl)butanoate CAR(6:0) HMDB0000756 HMDB C13H25NO4 VVPRQWTYSNDTEA-LLVKDONJSA-N CCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C 598 0.716 914 959 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Acyl carnitines 3.94
ACEXAMIC ACID MSI2A Regular 1.281 114.0911 [M+H-C2H4O2]+ 80 1.919 696980 0.956 acexamic acid CHEBI:134808 ChEBI C8H15NO3 WDSCBUNMANHPFH-UHFFFAOYSA-N C(CC(O)=O)CCCNC(C)=O 549 0.728 795 817 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 2.03
5-(2-AMINOETHYL)-2-METHOXYPHENOL MSI2A Regular 5.095 151.0753 [M+H-NH3]+ 40 2.181 343252 0.83 4-Methoxytyramine 5-(2-aminoethyl)-2-methoxyphenol HMDB0012162 HMDB C9H13NO2 WJXQFVMTIGJBFX-UHFFFAOYSA-N COC1=C(O)C=C(CCN)C=C1 883 0.798 928 966 NIST20 HighRes MSMS Organic compounds Benzenoids Phenols Methoxyphenols Methoxyphenols 5.15
4-[ACETYL(METHYL)AMINO]BENZOIC ACID MSI2A Regular 2.064 152.0705 [M+H-C2H2O]+ 40 2.375 361063 0.891 4-[Acetyl(methyl)amino]benzoic acid 4-[acetyl(methyl)amino]benzoic acid 283471 PubChem C10H11NO3 WPHGIIWEXHFKHI-UHFFFAOYSA-N CC(=O)N(C)C1=CC=C(C=C1)C(=O)O 541 0.669 752 774 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Acylaminobenzoic acid and derivatives 2.33
TRIS(2-BUTOXYETHYL) PHOSPHATE MSI2A Regular 0.915 399.2504 [M+H]+ 20 1.599 3987295 0.998 tris(2-butoxyethyl) phosphate tris(2-butoxyethyl) phosphate CHEBI:35038 ChEBI C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC 954 0.874 975 987 NIST17 MSMS Organic compounds Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Trialkyl phosphates 1.76
3,4-DIMETHYLBESYLIC ACID MSI2A Regular 1.055 105.0698 [M+H-H2SO3]+ 40 1.833 1783641 0.897 3,4-Dimethylbenzenesulfonic Acid 3,4-dimethylbesylic acid 14756 PubChem C8H10O3S WYCOJIVDCGJKDB-UHFFFAOYSA-N CC1=C(C=C(C=C1)S(=O)(=O)O)C 561 0.839 780 854 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzenesulfonic acids and derivatives p-Methylbenzenesulfonates 1.45
DICYCLOHEXYLAMINE MSI2A Regular 2.854 182.1901 [M+H]+ 40 0.423 846737 0.933 Dicyclohexylamine CHEBI:34694 ChEBI C12H23N XBPCUCUWBYBCDP-UHFFFAOYSA-N C1CCC(CC1)NC1CCCCC1 335 0.706 611 999 NIST17 MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Cyclohexylamines Cyclohexylamines 2.71
(E)-3-[(1R,4S,7R,7AR)-1-HYDROXY-3,7-DIMETHYL-2,4,5,6,7,7A-HEXAHYDRO-1H-INDEN-4-YL]-2-METHYLPROP-2-ENOIC ACID MSI2A InSource 1.577 238.1801 [M+NH4]+ 40 3.03 146365 0.537 Hydroxyvalerenic Acid (E)-3-[(1R,4S,7R,7aR)-1-hydroxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid 6537505 PubChem C15H22O3 XJNQXTISSHEQKD-UNXUOHHUSA-N C[C@@H]1CC[C@H](C2=C(C[C@H]([C@H]12)O)C)/C=C(C)/C(=O)O 612 0.651 740 905 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids 1.5
1-PHENYL-2-(PROPYLAMINO)PENTAN-1-ONE MSI2A InSource 3.016 163.1116 [M+H-H2O]+ 40 3.116 156504 0.609 1-phenyl-2-(propylamino)-1-pentanone 1-phenyl-2-(propylamino)pentan-1-one 131850106 PubChem C14H21NO XRDFYYCTRQFMQB-UHFFFAOYSA-N CCCC(C(=O)C1=CC=CC=C1)NCCC 749 0.684 787 917 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Alkyl-phenylketones 3.42
(9Z,14Z)-12,13,16-TRIHYDROXYOCTADECA-9,14-DIENOIC ACID METHYL ESTER MSI2A Regular 0.994 307.2266 [M+H-2H2O]+ 40 2.933 351871 0.449 Methyl (9Z,14Z)-12,13,16-trihydroxyoctadeca-9,14-dienoate (9Z,14Z)-12,13,16-trihydroxyoctadeca-9,14-dienoic acid methyl ester 129008998 PubChem C19H34O5 XXSLBRVBLXGGQS-VRFDNOBASA-N CCC(/C=CC(C(C/C=CCCCCCCCC(=O)OC)O)O)O 713 0.703 797 878 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives 1.57
TRIPHENYL PHOSPHATE MSI2A InSource 0.865 663.4532 [2M+H]+ 40 2.989 478725 0.982 triphenyl phosphate triphenyl phosphate Triphenyl phosphate CHEBI:35033 ChEBI C18H15O4P XZZNDPSIHUTMOC-UHFFFAOYSA-N O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1 716 0.716 784 956 NIST17 MSMS Organic compounds Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Aryl phosphotriesters 1.08
7-OXABICYCLO[4.1.0]HEPTANE-3-CARBOXYLIC ACID 7-OXABICYCLO[4.1.0]HEPTAN-3-YLMETHYL ESTER MSI2A InSource 1.341 393.1908 [M+H]+ 20 2.092 2555071 0.91 3,4-Epoxycyclohexylmethyl 3,4-epoxycyclohexanecarboxylate 7-oxabicyclo[4.1.0]heptane-3-carboxylic acid 7-oxabicyclo[4.1.0]heptan-3-ylmethyl ester 16949 PubChem C14H20O4 YXALYBMHAYZKAP-UHFFFAOYSA-N C1CC2C(O2)CC1COC(=O)C3CCC4C(C3)O4 503 0.682 719 813 MONA Organic compounds Organoheterocyclic compounds Oxepanes Oxepanes 1.62
1-(2-HYDROXY-4,5-DIMETHYL-PHENYL)ETHANONE MSI2A Regular 0.951 147.0804 [M+H-H2O]+ 40 2.672 1387450 0.881 2'-Hydroxy-4',5'-dimethylacetophenone 1-(2-hydroxy-4,5-dimethyl-phenyl)ethanone 118976 PubChem C10H12O2 YXVSURZEXVMUAM-UHFFFAOYSA-N CC1=CC(=C(C=C1C)O)C(=O)C 820 0.79 897 932 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Ketones 1.2
[1-METHYL-2-(P-TOLYL)ETHYL]AMINE MSI2A Regular 3.072 150.1276 [M+H]+ 40 2.745 123676 0.487 4-Methylamphetamine [1-methyl-2-(p-tolyl)ethyl]amine 199116 PubChem C10H15N ZDHZDWSHLNBTEB-UHFFFAOYSA-N CC1=CC=C(C=C1)CC(C)N 513 0.661 708 900 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenethylamines Amphetamines and derivatives 3.35
2,6-DIAMINO-4-(PIPERIDIN-1-YL)PYRIMIDIN-1-IUM-1-OLATE MSI2A Regular 2.275 210.1348 [M+H]+ 40 2.739 85149 0.403 Minoxidil 2,6-diamino-4-(piperidin-1-yl)pyrimidin-1-ium-1-olate HMDB0014494 HMDB C9H15N5O ZFMITUMMTDLWHR-UHFFFAOYSA-N NC1=CC(=NC(N)=[N+]1[O-])N1CCCCC1 289 0.67 631 764 NIST17 MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines Dialkylarylamines 2.55
(3R,7S,8R,9S,10S,13S,14S,17S)-7,10,13,17-TETRAMETHYL-1,2,3,4,5,6,7,8,9,11,12,14,15,16-TETRADECAHYDROCYCLOPENTA[A]PHENANTHRENE-3,17-DIOL MSI2A InSource 0.976 255.1776 [M+H-H2O]+ 40 2.783 238020 0.58 (3R,7S,8R,9S,10S,13S,14S,17S)-7,10,13,17-tetramethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol 131874227 PubChem C21H36O2 ZWQUPIDNCOVROC-BFNNIBCXSA-N C[C@H]1CC2C[C@@H](CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@]([C@]4(CC3)C)(C)O)C)O 848 0.789 873 958 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Androgens and derivatives 1.09
3-(1H-INDOL-3-YL)-2-(TRIMETHYLAMMONIO)PROPIONATE MSI2B Regular 8.018 188.0705 [M+H-C3H9N]+ 40 2.158 1133162 0.991 DL-Hypaphorine 3-(1H-indol-3-yl)-2-(trimethylammonio)propionate 3861164 PubChem C14H18N2O2 AOHCBEAZXHZMOR-UHFFFAOYSA-N C[N+](C)(C)C(CC1=CNC2=CC=CC=C21)C(=O)[O-] 959 0.882 976 985 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 6.3
N,N-BIS(2-HYDROXYETHYL)DODECANAMIDE MSI2B Regular 12.163 106.0859 [M+H-C12H22O]+ 20 1.538 452950 0.468 Lauroyl diethanolamide N,N-bis(2-hydroxyethyl)dodecanamide HMDB0032358 HMDB C16H33NO3 AOMUHOFOVNGZAN-UHFFFAOYSA-N CCCCCCCCCCCC(=O)N(CCO)CCO 637 0.758 884 998 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty amides N-acyl amines 2.06
1-(2,6-DIMETHYLPHENYL)-3-ETHYL-THIOUREA MSI2B Regular 3.855 122.0962 [M+H-C3H5NS]+ 80 2.751 90100 0.812 1-(2,6-Dimethylphenyl)-3-ethylthiourea 1-(2,6-dimethylphenyl)-3-ethyl-thiourea 2918886 PubChem C11H16N2S AVPJDTSWZGZVEO-UHFFFAOYSA-N CCNC(=S)NC1=C(C=CC=C1C)C 489 0.658 748 890 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives N-phenylthioureas N-phenylthioureas 1.29
5-(2-HYDROXYETHYL)-4-METHYLTHIAZOLE MSI2B Regular 7.166 144.0477 [M+H]+ 40 2.593 264471 0.904 5-(2-Hydroxyethyl)-4-methylthiazole 2-(4-methyl-1,3-thiazol-5-yl)ethan-1-ol 5-(2-Hydroxyethyl)-4-methylthiazole HMDB0032985 HMDB C6H9NOS BKAWJIRCKVUVED-UHFFFAOYSA-N CC1=C(CCO)SC=N1 624 0.697 851 947 NIST17 MSMS Organic compounds Organoheterocyclic compounds Azoles Thiazoles 4,5-disubstituted thiazoles 2.5
2-(O-TOLYL)AZEPANE MSI2B Regular 1.053 105.0698 [M+H-C5H11N]+ 40 1.729 2092027 0.916 2-(2-Methylphenyl)azepane 2-(o-tolyl)azepane 4214352 PubChem C13H19N CIBNCGKWGANWBA-UHFFFAOYSA-N CC1=CC=CC=C1C2CCCCCN2 911 0.918 969 979 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Azepanes Azepanes 2.94
4-AMINO-1-[(2S,4S,5R)-4-HYDROXY-5-METHYLOL-TETRAHYDROFURAN-2-YL]PYRIMIDIN-2-ONE MSI2B Regular 5.972 455.1885 [2M+H]+ 20 0.579 9694124 0.98 AC1LOM7R 4-amino-1-[(2S,4S,5R)-4-hydroxy-5-methylol-tetrahydrofuran-2-yl]pyrimidin-2-one 1223201 PubChem C9H13N3O4 CKTSBUTUHBMZGZ-BBVRLYRLSA-N C1[C@@H]([C@H](O[C@@H]1N2C=CC(=NC2=O)N)CO)O 726 0.723 981 999 NIST17 MSMS Organic compounds Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2'-deoxyribonucleosides Pyrimidine 2'-deoxyribonucleosides 4.43
2-ACETAMIDO-2-DEOXY-D-GALACTITOL MSI2B Regular 7.959 224.1127 [M+H]+ 20 2.777 162685 1 N-acetyl-D-galactosaminitol 2-acetamido-2-deoxy-D-galactitol CHEBI:53480 ChEBI C8H17NO6 DWAICOVNOFPYLS-OSMVPFSASA-N CC(=O)N[C@@H](CO)[C@@H](O)[C@@H](O)[C@H](O)CO 583 0.702 713 827 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Monosaccharides 11.33
VINYLPYRAZINE MSI2B Regular 8.504 115.1225 [M+H]+ 20 1.535 1053718 0.916 Vinylpyrazine FDB011429 FoodDB C6H6N2 DXOHZOPKNFZZAD-UHFFFAOYSA-N C=CC1=NC=CN=C1 602 0.796 906 963 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Diazinanes Piperazines Piperazines 3.61
7-METHYLGUANINE MSI2B Regular 4.938 166.0722 [M+H]+ 80 2.566 419917 0.963 7-Methylguanine 2-amino-7-methyl-6,7-dihydro-3H-purin-6-one 7-Methylguanine HMDB0000897 HMDB C6H7N5O FZWGECJQACGGTI-UHFFFAOYSA-N CN1C=NC2=C1C(=O)N=C(N)N2 696 0.793 809 936 MONA Organic compounds Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Hypoxanthines 2.9
(4-METHYL-2,3,4,5-TETRAHYDROPYRIDIN-6-YL)AMINE MSI2B Regular 7.526 113.1069 [M+H]+ 20 1.444 1521067 0.684 CHEMBL6808 (4-methyl-2,3,4,5-tetrahydropyridin-6-yl)amine 3268009 PubChem C6H12N2 GGDLOMFAKKVDPT-UHFFFAOYSA-N CC1CCN=C(C1)N 531 0.652 840 855 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Hydropyridines Tetrahydropyridines 4.87
4-TERT-BUTYL-N-ISOPROPYL-BENZAMIDE MSI2B Regular 3.082 220.1695 [M+H]+ 40 2.674 1695776 0.946 4-Tert-butyl-n-isopropylbenzamide 4-tert-butyl-N-isopropyl-benzamide 241014 PubChem C14H21NO GPHNMBVGSGNQDX-UHFFFAOYSA-N CC(C)NC(=O)C1=CC=C(C=C1)C(C)(C)C 569 0.724 762 823 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Benzamides 1.46
6-METHOXY-1H-BENZIMIDAZOLE-2-CARBOXYLIC ACID MSI2B Regular 1.425 193.0605 [M+H]+ 20 1.306 2886834 0.977 5-Methoxy-1H-benzo[d]imidazole-2-carboxylic acid 6-methoxy-1H-benzimidazole-2-carboxylic acid 22350158 PubChem C9H8N2O3 GYPYWLKJBRSMIM-UHFFFAOYSA-N COC1=CC2=C(C=C1)N=C(N2)C(=O)O 640 0.716 934 992 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Benzimidazoles Benzimidazoles 3
HEXAETHYLENE GLYCOL MSI2B Regular 1.583 283.1749 [M+H]+ 20 1.272 6738078 0.994 PEG.6 3,6,9,12,15-pentaoxaheptadecane-1,17-diol Hexaethylene glycol HMDB0061822 HMDB C12H26O7 IIRDTKBZINWQAW-UHFFFAOYSA-N OCCOCCOCCOCCOCCOCCO 944 0.902 972 998 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Ethers Polyethylene glycols 5.72
NICOTINAMIDE RIBOSIDE MSI2B Regular 1.558 123.055 [Cat-C5H8O4]+ 80 1.794 7335763 0.95 Nicotinamide riboside 3-carbamoyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1λ�-pyridin-1-ylium Nicotinamide riboside HMDB0000855 HMDB C11H15N2O5 JLEBZPBDRKPWTD-TURQNECASA-O NC(=O)C1=C[N+](=CC=C1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 873 0.844 961 971 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Glycosylamines 7.64
PENTAETHYLENE GLYCOL MSI2B Regular 1.564 239.1487 [M+H]+ 20 1.116 9899196 0.986 PEG.5 3,6,9,12-tetraoxatetradecane-1,14-diol Pentaethylene glycol CHEBI:39631 ChEBI C10H22O6 JLFNLZLINWHATN-UHFFFAOYSA-N OCCOCCOCCOCCOCCO 935 0.927 972 989 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Ethers Polyethylene glycols 5.43
N1-METHYL-2-PYRIDONE-5-CARBOXAMIDE MSI2B Regular 2.042 153.0657 [M+H]+ 80 2.681 192540 0.802 N1-Methyl-2-pyridone-5-carboxamide 1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide N1-Methyl-2-pyridone-5-carboxamide HMDB0004193 HMDB C7H8N2O2 JLQSXXWTCJPCBC-UHFFFAOYSA-N CN1C=C(C=CC1=O)C(N)=O 270 0.761 721 839 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyridinecarboxylic acids and derivatives Nicotinamides 3.61
~{N}-METHYLOLNICOTINAMIDE MSI2B Regular 1.604 123.0551 [M+H-CH2O]+ 80 1.843 21857271 0.954 N-(Hydroxymethyl)nicotinamide ~{N}-methylolnicotinamide 77116 PubChem C7H8N2O2 JRFKIOFLCXKVOT-UHFFFAOYSA-N C1=CC(=CN=C1)C(=O)NCO 852 0.844 956 967 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyridinecarboxylic acids and derivatives Nicotinamides 4.04
METHYL[(3E)-4-(PYRIDIN-3-YL)BUT-3-EN-1-YL]AMINE MSI2B Regular 2.695 163.1229 [M+H]+ 40 2.977 147347 0.703 Rivanicline methyl[(3E)-4-(pyridin-3-yl)but-3-en-1-yl]amine DB05855 DrugBank C10H14N2 JUOSGGQXEBBCJB-GORDUTHDSA-N CNCCC=CC1=CN=CC=C1 613 0.712 793 866 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives NA Pyridines and derivatives 4.11
(3S,5R)-3-(METHYLAMINO)-2,3,4,5-TETRAHYDRO-1-BENZOXEPIN-5-OL MSI2B Regular 1.325 158.0963 [M+H-2H2O]+ 80 2.529 438254 0.601 Exepanol (3S,5R)-3-(methylamino)-2,3,4,5-tetrahydro-1-benzoxepin-5-ol 71162 PubChem C11H15NO2 JWUPWOYNGNTOKD-WCBMZHEXSA-N CN[C@H]1C[C@H](C2=CC=CC=C2OC1)O 795 0.834 886 904 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Benzoxepines Benzoxepines 3.88
THIAMINE MSI2B Regular 7.225 265.1115 [Cat]+ 20 0.589 4705075 0.991 Thiamine 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium Thiamine HMDB0000235 HMDB C12H17N4OS JZRWCGZRTZMZEH-UHFFFAOYSA-N CC1=C(CCO)SC=[N+]1CC1=CN=C(C)N=C1N 743 0.83 992 999 NIST17 MSMS Organic compounds Organoheterocyclic compounds Diazines Pyrimidines and pyrimidine derivatives Thiamines 5.42
N-ACETYL-BETA-ALANINE MSI2B Regular 2.69 114.0545 [M+H-H2O]+ 20 1.268 1701407 0.849 N-Acetyl-beta-alanine 3-[(1-hydroxyethylidene)amino]propanoic acid N-acetyl-beta-alanine HMDB0061880 HMDB C5H9NO3 LJLLAWRMBZNPMO-UHFFFAOYSA-N CC(O)=NCCC(O)=O 559 0.736 965 999 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acids Carboxylic acids 5.21
4-AMINOBUTYRIC ACID ETHYL ESTER MSI2B Regular 14.578 132.1014 [M+H]+ 20 2.174 98616 0.349 Ethyl 4-aminobutanoate 4-aminobutyric acid ethyl ester 23365 PubChem C6H13NO2 MAFQLJCYFMKEJJ-UHFFFAOYSA-N CCOC(=O)CCCN 202 0.701 422 966 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 6.73
SERINE MSI2B Regular 12.077 106.0496 [M+H]+ 20 1.26 860600 0.56 L-Serine (2S)-2-amino-3-hydroxypropanoic acid Serine HMDB0000187 HMDB C3H7NO3 MTCFGRXMJLQNBG-REOHCLBHSA-N N[C@@H](CO)C(O)=O 898 0.981 959 960 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Serine and derivatives 9.72
2-AMINO-9-[(2S,5S)-3,4-DIHYDROXY-5-METHYLOL-TETRAHYDROFURAN-2-YL]-7-METHYL-PURIN-9-IUM-6-OLATE MSI2B Regular 4.92 166.0723 [M+H-C5H8O4]+ 80 2.569 240979 0.957 7-methylguanosine 2-amino-9-[(2S,5S)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]-7-methyl-purin-9-ium-6-olate 91746258 PubChem C11H15N5O5 OGHAROSJZRTIOK-AMKBJPJNSA-N CN1C=[N+](C2=C1C(=NC(=N2)N)[O-])[C@@H]3C(C([C@@H](O3)CO)O)O 575 0.805 790 953 NIST17 MSMS Organic compounds Nucleosides, nucleotides, and analogues Purine nucleosides NA Purine nucleosides 8.09
3-(1-HYDROXY-4-METHYL-PENTYL)-5-METHYLOL-TETRAHYDROFURAN-2-ONE MSI2B Regular 2.952 163.1117 [M+H-3H2O]+ 40 3.115 444619 0.639 5-(Hydroxymethyl)-3-(1-hydroxy-4-methylpentyl)oxolan-2-one 3-(1-hydroxy-4-methyl-pentyl)-5-methylol-tetrahydrofuran-2-one 23872094 PubChem C11H20O4 OMQVQJDDMZUVNL-UHFFFAOYSA-N CC(C)CCC(C1CC(OC1=O)CO)O 695 0.663 804 863 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Lactones Gamma butyrolactones Gamma butyrolactones 1.57
(2-AMINO-1,1-DIMETHYL-ETHYL)AMINE MSI2B Regular 8.518 89.107 [M+H]+ 20 0.935 1937193 0.577 1,2-Diamino-2-methylpropane (2-amino-1,1-dimethyl-ethyl)amine 13128 PubChem C4H12N2 OPCJOXGBLDJWRM-UHFFFAOYSA-N CC(C)(CN)N 514 0.834 893 999 NIST17 MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines Monoalkylamines 5.99
[(2R)-2-(METHYLCARBAMOYLOXY)-3-OCTOXY-PROPYL] 2-(TRIMETHYLAMMONIO)ETHYL PHOSPHATE MSI2B Regular 13.97 184.0733 [M+H-C13H25O3N]+ 40 1.692 4044510 0.95 1-O-octyl-2-O-(N-methylcarbamoyl)-sn-glyceryl-3-phosphorylcholine [(2R)-2-(methylcarbamoyloxy)-3-octoxy-propyl] 2-(trimethylammonio)ethyl phosphate 71684644 PubChem C18H39N2O7P OUTYDBKAYFQMHA-QGZVFWFLSA-N CCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)NC 862 0.782 943 981 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines Glycerophosphocholines 4.41
N-ACETYLTHREONINE MSI2B Regular 10.997 120.0652 [M+H-C2H2O]+ 20 1.385 2697841 0.928 N-Acetylthreonine (2S,3R)-2-acetamido-3-hydroxybutanoic acid N-acetylthreonine HMDB0062557 HMDB C6H11NO4 PEDXUVCGOLSNLQ-WUJLRWPWSA-N C[C@@H](O)[C@H](NC(C)=O)C(O)=O 789 0.949 978 999 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N-acyl-L-alpha-amino acids 9.48
SPERMINE MSI2B Regular 9.105 203.2225 [M+H]+ 20 1.639 296516 0.963 Spermine (3-aminopropyl)({4-[(3-aminopropyl)amino]butyl})amine Spermine HMDB0001256 HMDB C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N NCCCNCCCCNCCCN 664 0.67 925 999 NIST17 MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines Dialkylamines 7.72
2,2-DIMETHYLPIPERAZINE MSI2B Regular 8.436 115.1226 [M+H]+ 20 1.778 5761142 0.731 2,2-Dimethylpiperazine 2,2-dimethylpiperazine 14664186 PubChem C6H14N2 PIPWSBOFSUJCCO-UHFFFAOYSA-N CC1(CNCCN1)C 817 0.752 934 973 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Diazinanes Piperazines Piperazines 4.85
(2S,3R)-2-AMINO-3-HYDROXY-BUTYRAMIDE MSI2B Regular 11.992 101.0706 [M+H-H2O]+ 20 0.571 2558878 0.964 (2S,3R)-2-Amino-3-hydroxybutanamide (2S,3R)-2-amino-3-hydroxy-butyramide 444078 PubChem C4H10N2O2 PZUOEYPTQJILHP-GBXIJSLDSA-N C[C@H]([C@@H](C(=O)N)N)O 595 0.68 978 999 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 8.77
3-CYCLOHEXYL-1,1-DIMETHYL-UREA MSI2B Regular 1.026 171.1491 [M+H]+ 40 0.897 7796373 0.991 3-cyclohexyl-1,1-dimethylurea 3-cyclohexyl-1,1-dimethyl-urea 4594662 PubChem C9H18N2O PZWXYRDNQYUIIU-UHFFFAOYSA-N CN(C)C(=O)NC1CCCCC1 567 0.811 971 996 NIST17 MSMS Organic compounds Organic acids and derivatives Organic carbonic acids and derivatives Ureas Ureas 2.09
6,8,9-TRIBENZOXY-2,4,10-TRIOXATRICYCLO[3.3.1.13,7]DECANE MSI2B Regular 2.785 181.101 [M+H-C14H16O6]+ 40 2.372 772362 0.972 AC1MOXS7 6,8,9-tribenzoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decane 3402448 PubChem C28H28O6 QIKGPDYILNCGHY-UHFFFAOYSA-N C1=CC=C(C=C1)COC2C3C(C4C(C2OC(O3)O4)OCC5=CC=CC=C5)OCC6=CC=CC=C6 923 0.829 952 965 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzylethers Benzylethers 1.41
(3R)-3-(ACETYLOXY)-4-(TRIMETHYLAZANIUMYL)BUTANOATE MSI2B Regular 7.926 204.1229 [M+H]+ 40 1.265 5189668 0.968 L-Acetylcarnitine (3R)-3-(acetyloxy)-4-(trimethylazaniumyl)butanoate HMDB0000201 HMDB C9H17NO4 RDHQFKQIGNGIED-MRVPVSSYSA-N CC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C 689 0.821 958 986 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Acyl carnitines 6.84
N-NITROSOMETHYLETHYLAMINE MSI2B Regular 1.531 89.0706 [M+H]+ 20 0.485 1690084 0.585 N-Nitrosomethylethylamine CHEBI:82360 ChEBI C3H8N2O RTDCJKARQCRONF-UHFFFAOYSA-N CCN(C)N=O 592 0.666 975 999 MONA Organic compounds Organic nitrogen compounds Organonitrogen compounds Organic nitroso compounds Organic N-nitroso compounds 2.57
DIETHYLHEXYL ADIPATE MSI2B Regular 13.714 371.3158 [M+H]+ 20 1.808 1047548 0.61 Diethylhexyl adipate 1,6-bis(2-ethylhexyl) hexanedioate Diethylhexyl adipate HMDB0040270 HMDB C22H42O4 SAOKZLXYCUGLFA-UHFFFAOYSA-N CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC 739 0.693 832 982 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty acid esters 1.38
2,3,4,5-TETRAHYDRO-1H-2-BENZAZEPINE MSI2B Regular 1.062 105.0698 [M+H-C2H5N]+ 40 1.833 311628 0.885 2,3,4,5-Tetrahydro-1H-benzo[c]azepine 2,3,4,5-tetrahydro-1H-2-benzazepine 10464472 PubChem C10H13N SIQBPWRTJNBBER-UHFFFAOYSA-N C1CC2=CC=CC=C2CNC1 653 0.822 891 999 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Benzazepines Benzazepines 3.11
(1R,5R)-6-HYDROXY-8-METHYL-8-AZABICYCLO[3.2.1]OCTAN-3-ONE MSI2B Regular 3.298 138.0912 [M+H-H2O]+ 80 2.847 152229 0.688 6-Hydroxytropinone (1R,5R)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-one 51346151 PubChem C8H13NO2 UOHSTKWPZWFYTF-LSBSRIOGSA-N CN1[C@@H]2CC([C@H]1CC(=O)C2)O 407 0.689 737 843 NIST17 MSMS Organic compounds Alkaloids and derivatives Tropane alkaloids NA Tropane alkaloids 5.57
TETRAETHYLENE GLYCOL MSI2B Regular 1.502 195.1227 [M+H]+ 20 1.027 9756821 0.974 PEG.4 2-{2-[2-(2-hydroxyethoxy)ethoxy]ethoxy}ethan-1-ol Tetraethylene glycol HMDB0094708 HMDB C8H18O5 UWHCKJMYHZGTIT-UHFFFAOYSA-N OCCOCCOCCOCCO 950 0.945 981 995 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Ethers Polyethylene glycols 5.61
(3R,5R,6S,7S,9R,11E,13S,14R)-6-[(3R,4S,6R)-4-(DIMETHYLAMINO)-3-HYDROXY-6-METHYL-TETRAHYDROPYRAN-2-YL]OXY-14-ETHYL-13-HYDROXY-3,5,7,9,13-PENTAMETHYL-1-OXACYCLOTETRADEC-11-ENE-2,4,10-TRIONE MSI2B Regular 7.303 158.1174 [M+H-C20H32O6]+ 80 2.038 4567181 0.959 (3R,5R,6S,7S,9R,11E,13S,14R)-6-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione (3R,5R,6S,7S,9R,11E,13S,14R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-14-ethyl-13-hydroxy-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione 75368718 PubChem C28H47NO8 UZQBOFAUUTZOQE-SOSMEOBRSA-N CC[C@@H]1[C@@](/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)OC2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)C)C)(C)O 425 0.655 654 687 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosaccharides 3.63
1-ETHYLPIPERAZINE MSI2B Regular 14.218 115.1226 [M+H]+ 20 2.181 226338 0.72 1-Ethylpiperazine 1-ethylpiperazine 79196 PubChem C6H14N2 WGCYRFWNGRMRJA-UHFFFAOYSA-N CCN1CCNCC1 490 0.693 754 820 NIST17 MSMS Organic compounds Organoheterocyclic compounds Diazinanes Piperazines N-alkylpiperazines 5.26
[4-(AMINOMETHYL)PHENYL]METHANOL MSI2B Regular 7.913 120.0806 [M+H-H2O]+ 40 2.409 121272 0.92 (4-(Aminomethyl)phenyl)methanol [4-(aminomethyl)phenyl]methanol 6496943 PubChem C8H11NO WMOUKOAUAFESMR-UHFFFAOYSA-N C1=CC(=CC=C1CN)CO 722 0.712 823 944 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenylmethylamines Phenylmethylamines 6.14
5'-METHYLTHIOADENOSINE MSI2B Regular 2.506 298.0965 [M+H]+ 20 1.002 1463561 0.984 5'-Methylthioadenosine (2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-[(methylsulfanyl)methyl]oxolane-3,4-diol 5'-Methylthioadenosine HMDB0001173 HMDB C11H15N5O3S WUUGFSXJNOTRMR-IOSLPCCCSA-N CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N 795 0.879 970 994 NIST17 MSMS Organic compounds Nucleosides, nucleotides, and analogues 5'-deoxyribonucleosides 5'-deoxy-5'-thionucleosides 5'-deoxy-5'-thionucleosides 5.58
DECAMETHYL-1,3,5,7,9,2,4,6,8,10-PENTAOXAPENTASILECANE MSI2B Regular 0.872 371.1011 [M+H]+ 20 1.448 5393011 0.958 Cyclomethicone 5 decamethyl-1,3,5,7,9,2,4,6,8,10-pentaoxapentasilecane DB11244 DrugBank C10H30O5Si5 XMSXQFUHVRWGNA-UHFFFAOYSA-N C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1 912 0.798 951 959 NIST17 MSMS Organic compounds Organometallic compounds Organometalloid compounds Organosilicon compounds Organoheterosilanes 2.01
5-AMINOHEXYLAMINE MSI2B Regular 7.934 117.1382 [M+H]+ 20 0.987 1553587 0.855 Hexane-1,5-diamine 5-aminohexylamine 11007871 PubChem C6H16N2 XTBMQKZEIICCCS-UHFFFAOYSA-N CC(CCCCN)N 224 0.733 804 938 NIST20 HighRes MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines Primary amines 5.12
2-[(2-AMMONIOACETYL)AMINO]HEXANOATE MSI2B Regular 8.053 132.1015 [M+H-C2H3NO]+ 20 0.159 2298116 0.952 2-(2-azaniumylethanoylamino)hexanoate 2-[(2-ammonioacetyl)amino]hexanoate 53448595 PubChem C8H16N2O3 XVUIZOUTLADVIH-UHFFFAOYSA-N CCCCC(C(=O)[O-])NC(=O)C[NH3+] 603 0.963 984 999 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 9.38
3-AMINOHEXANOIC ACID MSI2B Regular 8.122 132.1016 [M+H]+ 20 2.208 192895 0.448 3-Aminocaproic acid 3-aminohexanoic acid HMDB0029168 HMDB C6H13NO2 YIJFIIXHVSHQEN-UHFFFAOYSA-N CCCC(N)CC(O)=O 230 0.711 640 972 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Beta amino acids and derivatives 6.63
METABOLITES_END
#END
#METABOLOMICS WORKBENCH anderbra_20230502_093501 DATATRACK_ID:3996 STUDY_ID:ST003302 ANALYSIS_ID:AN005411 PROJECT_ID:PR002052
VERSION 1
CREATED_ON July 7, 2024, 6:25 pm
#PROJECT
PR:PROJECT_TITLE Untargeted Dialysate Metabolomics Identification and Detection of Novel
PR:PROJECT_TITLE Neurochemicals via Benzoyl Chloride Derivatization
PR:PROJECT_SUMMARY This study combines these strategies to obtain in-depth untargeted chemical
PR:PROJECT_SUMMARY identification of dialysate. We target the rat dorsal and ventral striatum,
PR:PROJECT_SUMMARY given its importance in motivation, movement, and reward processing and identify
PR:PROJECT_SUMMARY 489 compounds. Despite the depth of analysis, many well-known neurochemicals,
PR:PROJECT_SUMMARY such as all neurotransmitters, were not identified in the untargeted method.
PR:PROJECT_SUMMARY These compounds could be detected using BzCl derivation in a targeted method
PR:PROJECT_SUMMARY though. By tracking isotopic BzCl feature pair detection and filtering of MS/MS
PR:PROJECT_SUMMARY spectra by known benzoyl fragment ions, we found 872 unique features in
PR:PROJECT_SUMMARY dialysate suggesting many unknown compounds remain to be identified in
PR:PROJECT_SUMMARY dialysate.
PR:INSTITUTE University of Michigan
PR:LAST_NAME Anderson
PR:FIRST_NAME Brady
PR:ADDRESS 930 N. University Ann Arbor, MI 48109
PR:EMAIL anderbra@umich.edu
PR:PHONE 6519256798
PR:FUNDING_SOURCE NIH (NINDD,NIEHS)
PR:PUBLICATIONS to be updated later
PR:CONTRIBUTORS Brady Anderson, Pavlo Popov, Amanda Cicali, Adana Nwamba, Charles R. Evans,
PR:CONTRIBUTORS Robert T. Kennedy
#STUDY
ST:STUDY_TITLE Untargeted Dialysate Metabolomics Identification and Detection of Novel
ST:STUDY_TITLE Neurochemicals via Benzoyl Chloride Derivatization
ST:STUDY_SUMMARY This study combines these strategies to obtain in-depth untargeted chemical
ST:STUDY_SUMMARY identification of dialysate. We target the rat dorsal and ventral striatum,
ST:STUDY_SUMMARY given its importance in motivation, movement, and reward processing and identify
ST:STUDY_SUMMARY 489 compounds. Despite the depth of analysis, many well-known neurochemicals,
ST:STUDY_SUMMARY such as all neurotransmitters, were not identified in the untargeted method.
ST:STUDY_SUMMARY These compounds could be detected using BzCl derivation in a targeted method
ST:STUDY_SUMMARY though. By tracking isotopic BzCl feature pair detection and filtering of MS/MS
ST:STUDY_SUMMARY spectra by known benzoyl fragment ions, we found 872 unique features in
ST:STUDY_SUMMARY dialysate suggesting many unknown compounds remain to be identified in
ST:STUDY_SUMMARY dialysate.
ST:INSTITUTE University of Michigan
ST:LAST_NAME Anderson
ST:FIRST_NAME Brady
ST:ADDRESS 930 N. University Ann Arbor, MI, 48109, USA
ST:EMAIL anderbra@umich.edu
ST:PHONE 734-615-4376
ST:NUM_GROUPS 1
ST:TOTAL_SUBJECTS 6
ST:NUM_MALES 6
ST:STUDY_COMMENTS Sprague Dawley Rats
ST:PUBLICATIONS to be updated later
#SUBJECT
SU:SUBJECT_TYPE Mammal
SU:SUBJECT_SPECIES Rattus norvegicus
SU:TAXONOMY_ID 10116
SU:AGE_OR_AGE_RANGE 75 days (average)
SU:WEIGHT_OR_WEIGHT_RANGE 340-375 g
SU:GENDER Male
SU:ANIMAL_ANIMAL_SUPPLIER Charles River Laboratory
SU:ANIMAL_HOUSING Group housed (3 per cage)
SU:ANIMAL_LIGHT_CYCLE Reversed light cycle (12 h on, 12 h off)
SU:ANIMAL_FEED Lab diet 5LOD rat chow
SU:SPECIES_GROUP Sprague Dawley
#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 - RPLC_1x_Dialysate_Pos Sample type:Dialysate | Dialysate concentration:1x Chromatography=Reversed phase; Ionization mode=Positive; RAW_FILE_NAME=2023_0128_RPLC_1x_Dialysate_Pos_MS1_01.mzML
SUBJECT_SAMPLE_FACTORS - RPLC_10x_Dialysate_Pos Sample type:Dialysate | Dialysate concentration:10x Chromatography=Reversed phase; Ionization mode=Positive; RAW_FILE_NAME=2023_0128_RPLC_10x_Dialysate_Pos_MS1_01.mzML
SUBJECT_SAMPLE_FACTORS - RPLC_aCSF_Pos Sample type:aCSF | Dialysate concentration:N/A Chromatography=Reversed phase; Ionization mode=Positive; RAW_FILE_NAME=2023_0128_RPLC_aCSF_Pos_MS1_01.mzML
SUBJECT_SAMPLE_FACTORS - RPLC_Blank_Pos_01 Sample type:Blank | Dialysate concentration:N/A Chromatography=Reversed phase; Ionization mode=Positive; RAW_FILE_NAME=2023_0128_RPLC_Blank_Pos_MS1_01.mzML
SUBJECT_SAMPLE_FACTORS - RPLC_Blank_Pos_02 Sample type:Blank | Dialysate concentration:N/A Chromatography=Reversed phase; Ionization mode=Positive; RAW_FILE_NAME=2023_0128_RPLC_Blank_Pos_MS1_02.mzML
SUBJECT_SAMPLE_FACTORS - RPLC_1x_Dialysate_Neg Sample type:Dialysate | Dialysate concentration:1x Chromatography=Reversed phase; Ionization mode=Negative; RAW_FILE_NAME=2023_0128_RPLC_1x_Dialysate_Neg
SUBJECT_SAMPLE_FACTORS - RPLC_10x_Dialysate_Neg Sample type:Dialysate | Dialysate concentration:10x Chromatography=Reversed phase; Ionization mode=Negative; RAW_FILE_NAME=2023_0128_RPLC_10x_Dialysate_Neg
SUBJECT_SAMPLE_FACTORS - RPLC_aCSF_Neg Sample type:aCSF | Dialysate concentration:N/A Chromatography=Reversed phase; Ionization mode=Negative; RAW_FILE_NAME=2023_0128_RPLC_aCSF_Neg
SUBJECT_SAMPLE_FACTORS - RPLC_Blank_Neg_01 Sample type:Blank | Dialysate concentration:N/A Chromatography=Reversed phase; Ionization mode=Negative; RAW_FILE_NAME=2023_0128_RPLC_Blank_Neg_01
SUBJECT_SAMPLE_FACTORS - RPLC_Blank_Neg_02 Sample type:Blank | Dialysate concentration:N/A Chromatography=Reversed phase; Ionization mode=Negative; RAW_FILE_NAME=2023_0128_RPLC_Blank_Neg_02
SUBJECT_SAMPLE_FACTORS - HILIC_1x_Dialysate_Pos Sample type:Dialysate | Dialysate concentration:1x Chromatography=Hydrophilic interaction liquid chromatography; Ionization mode=Positive; RAW_FILE_NAME=2023_0130_HILIC_1x_Dialysate_Pos_MS1_01.mzML
SUBJECT_SAMPLE_FACTORS - HILIC_10x_Dialysate_Pos Sample type:Dialysate | Dialysate concentration:10x Chromatography=Hydrophilic interaction liquid chromatography; Ionization mode=Positive; RAW_FILE_NAME=2023_0130_HILIC_10x_Dialysate_Pos_MS1_01.mzML
SUBJECT_SAMPLE_FACTORS - HILIC_Blank_Pos_01 Sample type:Blank | Dialysate concentration:N/A Chromatography=Hydrophilic interaction liquid chromatography; Ionization mode=Positive; RAW_FILE_NAME=2023_0130_HILIC_Blank_Pos_MS1_01.mzML
SUBJECT_SAMPLE_FACTORS - HILIC_Blank_Pos_02 Sample type:Blank | Dialysate concentration:N/A Chromatography=Hydrophilic interaction liquid chromatography; Ionization mode=Positive; RAW_FILE_NAME=2023_0130_HILIC_Blank_Pos_MS1_02.mzML
SUBJECT_SAMPLE_FACTORS - HILIC_1x_Dialysate_Neg Sample type:Dialysate | Dialysate concentration:1x Chromatography=Hydrophilic interaction liquid chromatography; Ionization mode=Negative; RAW_FILE_NAME=2023_0130_HILIC_1x_Dialysate_Neg_MS1_01.mzML
SUBJECT_SAMPLE_FACTORS - HILIC_10x_Dialysate_Neg Sample type:Dialysate | Dialysate concentration:10x Chromatography=Hydrophilic interaction liquid chromatography; Ionization mode=Negative; RAW_FILE_NAME=2023_0130_HILIC_10x_Dialysate_Neg_MS1_01.mzML
SUBJECT_SAMPLE_FACTORS - HILIC_Blank_Neg_01 Sample type:Blank | Dialysate concentration:N/A Chromatography=Hydrophilic interaction liquid chromatography; Ionization mode=Negative; RAW_FILE_NAME=2023_0130_HILIC_Blank_Neg_MS1_01.mzML
SUBJECT_SAMPLE_FACTORS - HILIC_Blank_Neg_02 Sample type:Blank | Dialysate concentration:N/A Chromatography=Hydrophilic interaction liquid chromatography; Ionization mode=Negative; RAW_FILE_NAME=2023_0130_HILIC_Blank_Neg_MS1_02.mzML
#COLLECTION
CO:COLLECTION_SUMMARY For this study, animal treatment was approved by the University Committee on Use
CO:COLLECTION_SUMMARY and Care of Animals (UCUCA) at the University of Michigan, the National
CO:COLLECTION_SUMMARY Institute of Health (NIH) Guidelines for the Care and Use of Laboratory Animals.
CO:COLLECTION_SUMMARY For dialysate sample collection, we used six male Sprague-Dawley rats (Charles
CO:COLLECTION_SUMMARY River Laboratories; Wilmington, MA), approximately 75 days old and weighing 340
CO:COLLECTION_SUMMARY to 375 g. Rats were group-housed before and after stereotaxic surgery in a
CO:COLLECTION_SUMMARY reverse light cycle vivarium (12 h on/12 h off; lights off 6 AM) with ad libitum
CO:COLLECTION_SUMMARY access to food and water. Before dialysate collection, a single microdialysis
CO:COLLECTION_SUMMARY cannula was implanted using stereotaxic surgery targeting the striatum with
CO:COLLECTION_SUMMARY coordinates from bregma: +1.8 AP, ±1.8 ML, -4.0 DV. Animals recovered for 36 to
CO:COLLECTION_SUMMARY 48 h before microdialysis probe placement. On the day of sample collection (at
CO:COLLECTION_SUMMARY the beginning of the rat dark cycle), a microdialysis probe was inserted under
CO:COLLECTION_SUMMARY isoflurane anesthesia. CMA 12 Elite microdialysis probes with a 4 mm long
CO:COLLECTION_SUMMARY membrane (0.5 mm O.D.) and 20,000-dalton molecular weight cutoff were used
CO:COLLECTION_SUMMARY (Harvard Apparatus; Holliston, MA). After insertion, the microdialysis probe
CO:COLLECTION_SUMMARY membrane spanned the rostral areas of the dorsomedial striatum, the nucleus
CO:COLLECTION_SUMMARY accumbens core, and the lateral nucleus accumbens shell.Before sample
CO:COLLECTION_SUMMARY collection, aCSF solution was perfused at a flow rate of 2 uL/min for 45 min,
CO:COLLECTION_SUMMARY followed by 30 min at 1 uL/min. After probe conditioning, all samples were
CO:COLLECTION_SUMMARY collected at a 1 uL/min perfusion rate and 30-min fractions for 12 continuous
CO:COLLECTION_SUMMARY hours. The collected dialysate fractions were kept in a -20 ºC freezer during
CO:COLLECTION_SUMMARY the 12-h sampling period and stored in a -80 ºC freezer after.
CO:SAMPLE_TYPE Brain
CO:COLLECTION_METHOD Microdialysate
CO:COLLECTION_LOCATION Dorsal and ventral striatum
CO:COLLECTION_FREQUENCY Continuous
CO:COLLECTION_DURATION 12 h
CO:VOLUMEORAMOUNT_COLLECTED 4 mL
CO:STORAGE_CONDITIONS -80℃
CO:COLLECTION_TUBE_TEMP 0 C
#TREATMENT
TR:TREATMENT_SUMMARY No treatment was administered. Rats were freely moving with access to food and
TR:TREATMENT_SUMMARY water.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY For underivatized experiments, aliquots of pooled dialysate were transferred to
SP:SAMPLEPREP_SUMMARY tapered glass HPLC vials (Thermo Fisher Scientific; Waltham, MA) and dried in an
SP:SAMPLEPREP_SUMMARY EZ-2 vacuum centrifuge (GeneVac; Ipswich, United Kingdom) for three hours.
SP:SAMPLEPREP_SUMMARY Samples were then preconcentrated 10-fold by volume in 9:1 water:methanol or
SP:SAMPLEPREP_SUMMARY 85:15 acetonitrile:water for RPLC and HILIC analyses.
SP:PROCESSING_STORAGE_CONDITIONS On ice
SP:EXTRACT_STORAGE -80℃
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY Hydrophilic interaction liquid chromatography (HILIC)
CH:CHROMATOGRAPHY_TYPE HILIC
CH:INSTRUMENT_NAME Thermo Vanquish
CH:COLUMN_NAME Waters ACQUITY UPLC BEH Amide (100 x 2.1mm,1.7um)
CH:SOLVENT_A 95:5 water:acetonitrile with 0.125% v/v formic acid and 10 mM ammonium formate
CH:SOLVENT_B 5:95 acetonitrile:water with 0.125% v/v formic acid and 10 mM ammonium formate
CH:FLOW_GRADIENT 0-0.5 min, 100%B; 0.5-7, 100-85%B; 7-9, 85%B; 9-16, 85-50%B; 16-16.1, 50-100%B;
CH:FLOW_GRADIENT 16.1-20, 100%B
CH:FLOW_RATE 0.300 mL/min
CH:COLUMN_TEMPERATURE 55 C
CH:SAMPLE_INJECTION 2 uL
CH:WASHING_BUFFER 85:15 acetonitrile:water
CH:TARGET_SAMPLE_TEMPERATURE 4 C
#ANALYSIS
AN:ANALYSIS_TYPE MS
#MS
MS:INSTRUMENT_NAME Thermo Orbitrap ID-X tribrid
MS:INSTRUMENT_TYPE Orbitrap
MS:MS_TYPE ESI
MS:ION_MODE POSITIVE
MS:MS_COMMENTS Mass spectrometer settings for all full scan (MS1) methods were set as follows:
MS:MS_COMMENTS sheath gas, 40; aux gas, 10; sweep gas, 1; ion transfer tube temp, 325 ºC;
MS:MS_COMMENTS vaporizer temp, 300 ºC; orbitrap resolution. 120000; scan range, 70-800 m/z; RF
MS:MS_COMMENTS lens, 45%; normalized AGC target, 25%; maximum injection time, auto; microscans,
MS:MS_COMMENTS 1; data type, profile; internal mass calibration, EASY-ICTM. Spray voltages were
MS:MS_COMMENTS set to 3200 V and -3200 V for positive and negative ionization modes. For MS/MS
MS:MS_COMMENTS methods, the instrument settings above were maintained except for full scan
MS:MS_COMMENTS orbitrap resolution, which was lowered to maximize MS/MS spectra collection. The
MS:MS_COMMENTS data-dependent acquisition methods utilized the following settings: full scan
MS:MS_COMMENTS orbitrap resolution, 60000; intensity threshold, 1.0x104; dynamic exclusion
MS:MS_COMMENTS properties; exclusion duration 3 seconds (exclude after one time with +/- 5
MS:MS_COMMENTS ppm); isolation mode, quadrupole; isolation window, 1.2 m/z; activation type,
MS:MS_COMMENTS HCD; collision energy mode, assisted; collision energies, 20, 40, and 80%;
MS:MS_COMMENTS detector type, orbitrap; orbitrap resolution, 30000; normalized AGC target, 20%;
MS:MS_COMMENTS maximum injection time, 54 ms; microscans, 1; data type, centroid; cycle time,
MS:MS_COMMENTS 1.2 s. Five iterative injections (i.e., rolling precursor ion exclusion) were
MS:MS_COMMENTS performed for underivatized samples to better collect MS/MS spectra of lower
MS:MS_COMMENTS abundance metabolites.
MS:CAPILLARY_TEMPERATURE 325 C
MS:DRY_GAS_FLOW Sheath 40, Auxiliary 10, Sweep 1
MS:ION_SOURCE_TEMPERATURE 300 C
MS:ION_SPRAY_VOLTAGE +3200
MS:IONIZATION_ENERGY positive
MS:MASS_ACCURACY 120,000 resolution
MS:AUTOMATIC_GAIN_CONTROL 45%
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS Peak area
MS_METABOLITE_DATA_START
Samples HILIC_1x_Dialysate_Pos HILIC_10x_Dialysate_Pos HILIC_Blank_Pos_01 HILIC_Blank_Pos_02
Factors Sample type:Dialysate | Dialysate concentration:1x Sample type:Dialysate | Dialysate concentration:10x Sample type:Blank | Dialysate concentration:N/A Sample type:Blank | Dialysate concentration:N/A
ORNITHINE 8583536 12756452 27290 24738
DL-THREONINE 21807546 23400562 26649 220533
PHENYLALANINE 39922332 154708800 102408 109234
CARNOSINE 60921572 75661808 181313 44940
CREATINE 106090480 111962592 6492.6 5241.7
D-ASPARAGINE 15174262 15427777 3160 5780
CREATININE 208255296 277125824 87923 32853
HYPOXANTHINE 3841671680 3325436672 68787 279436
ADENINE 19718258 43841788 298879 9280374
1-METHYLADENOSINE 93519872 124913368 6492.6 5241.7
3-[(2,4-DIHYDROXY-3,3-DIMETHYL-BUTANOYL)AMINO]PROPANOIC ACID 396383616 367968992 100065 108399
HISTIDINE 127674944 135521904 214978 93387
2-AZANIUMYL-3-(1-METHYL-1H-IMIDAZOL-5-YL)PROPANOATE 25657956 25411610 140776 133307
LYSINE 464295456 249150448 52158 137744
1-METHYL NICOTINAMIDE 689520000 901723392 97510 86222
UROCANIC ACID 80886376 54986684 147549 171301
5-METHYLCYTOSINE 209194560 233452192 74512 26608
ARGININE 617039360 598339904 160160 54178
(2S,3R,4S,5R)-2-ADENIN-9-YL-5-METHYLOL-TETRAHYDROFURAN-3,4-DIOL 2408891904 3149217280 6592 62414
DEOXYADENOSINE 10912478 33157022 6492.6 6780
CYTOSINE 2430604288 2343411200 509970 5241.7
QUINOLIN-4-OL 3148924 21303270 142295 39852
PILOCARPINE 2830232 13120826 70589 49498
TRYPTOPHAN 18342922 26075222 34500 56462
PYRIDOXAL 149479696 241621792 65171 17211
CITRULLINE 10965788 12339621 95511 371048
N-ACETYLARGININE 93749288 101993408 5863 6217
SN-GLYCERO-3-PHOSPHOCHOLINE 220119328 239784912 961169 600432
CAR(3:0) 222127616 235853456 50293 95769
INOSINE 35532048 116369488 6492.6 3807
4-ACETAMIDOBUTANOIC ACID 29333922 26942934 45508 173897
GLUTAMIC ACID 7090517 7077329 37963 11430
TRIGONELLINE 1221081 150864352 68685 80205
D-GLUTAMINE 1722776960 1812262528 73152 14353
(2R)-7,13-DIAZATETRACYCLO[7.7.1.02,7.013,17]HEPTADEC-4-EN-6-ONE 323634 2360334 4222307 4045647
4-[(2-CHLOROACETYL)AMINO]BENZOIC ACID ISOPROPYL ESTER 377401 3485262 22458 15702
3-METHOXY-2-(3-METHYLBUT-2-ENYL)-5-PHENETHYL-PHENOL 137253 7201581 126700 28156
1-(2,4-DIMETHYLPHENYL)-3-PROPYL-THIOUREA 6756652 22541048 23285220 22777874
N-PHENYLCARBAMIC ACID [2-(ETHYLAMINO)-2-KETO-1-METHYL-ETHYL] ESTER 13195242 33739984 1324750 380249
4-KETO-6-METHYL-1H-PYRIDINE-3-CARBOXYLIC ACID 370626720 686781632 106562 34005
2-(DIETHYLAMINO)ETHAN-1-OL 891278592 203694640 5060163 4086349
3-AMINO-2-METHYL-N-THIAZOL-2-YL-BENZAMIDE 74391 41750540 6492.6 5241.7
2-(2-METHYLCOUMARAN-5-YL)ACETIC ACID 365451 10621900 376738 162154
PHENACYL(TRIPHENYL)PHOSPHONIUM 28669032 23571512 6492.6 6721
2,3-DIMETHYL-4-NITRO-1-OXIDO-PYRIDIN-1-IUM 377401 6830558 41976 18221
2-DIPHENYLPHOSPHORYL-N-ETHYL-ACETAMIDE 2582011 59772768 3117 859
N,N'-BIS(P-TOLYL)MALONAMIDE 553682 8084574 2869377 3144904
3-(2-HYDROXYPHENYL)PROPANOIC ACID 1262797 2385903 27628 29970
BENALAXYL 157000 1073831 209120 157161
1,1-DIMETHYLPYRROLIDIN-1-IUM-2-CARBOXYLATE 257736112 417609600 79271 94864
2-BENZAMIDO-4,5,6,7-TETRAHYDROBENZOTHIOPHENE-3-CARBOXYLIC ACID 321685 27601338 44446 11971
2-[2-(2-BUTOXYETHOXY)ETHOXY]ETHANOL 97435248 60885784 246273 2214627
2,2-DIMETHYL-3-(2-METHYLPROP-1-ENYL)CYCLOPROPANECARBOXYLIC ACID (1,3-DIKETO-4,5,6,7-TETRAHYDROISOINDOL-2-YL)METHYL ESTER 345493 12138203 80895 72576
2-AMINOETHYL-[2-[4-(2-AMINOETHYL)PIPERAZINO]ETHYL]AMINE 1103025 1080281 27966 145591
1-METHYL-4-(1-METHYLPYRROLIDIN-2-YL)-9H-BETA-CARBOLINE 11508 3781454 6887 8015
PRAMOCAINE 2233329 6437363 104788 38970
ONDANSETRON 200896 7142992 75220 92065
(E)-3,10-DIHYDROXY-4,9-DIMETHYL-DODEC-6-ENEDIOIC ACID 1608190 8843254 6836 12294
2-(TRIBROMOMETHYLSULFONYL)PYRIDINE 9430118 18098464 39333 160486
2-(2-AMINO-3-METHYLBUTANAMIDO)-3-PHENYLPROPANOIC ACID 39922332 154708800 102408 109234
5-CYCLOPROPYLISOXAZOLE-3-CARBOXYLIC ACID METHYL ESTER 35313760 69007920 30717 42738
1-AMYLINDOLE-3-CARBOXYLIC ACID 3476684 10362940 676674 7745190
4-(METHYLAMINO)-1-(3-PYRIDYL)BUTAN-1-OL 5152669 2539989 1599034 3601455
1-PHENYLHEX-1-YN-3-OL 38412 7822643 6492.6 5241.7
ADIPIC ACID DIHEXYL ESTER 424701216 566833088 11373 64352
(2S)-2-{[(2S)-2-AMINO-1-HYDROXYPROPYLIDENE]AMINO}-4-(C-HYDROXYCARBONIMIDOYL)BUTANOIC ACID 9662519 10875370 4292 5241.7
(2E,6E,11E)-18-[2,6-BIS(OXIDANYLIDENE)PIPERIDIN-4-YL]-8-METHOXY-10,12,14-TRIMETHYL-9,13-BIS(OXIDANYL)-15-OXIDANYLIDENE-OCTADECA-2,6,11-TRIENOIC ACID 668541 8741514 115083 164359
2,4-DITERT-BUTYL-6-[(DIMETHYLAMINO)METHYL]PHENOL 156578 35113844 16918 24786
8-HYDROXY-2,10,10-TRIMETHYL-TRICYCLO[6.3.0.01,5]UNDEC-6-ENE-6-CARBOXYLIC ACID 1873387 4626491 345550 118861
2-BENZYLMALONIC ACID DIETHYL ESTER 11013 5458230 16309 18080
CAR(4:0(3ME)) 108154328 135880272 54945 7770
N,N-BIS(PHENYLMETHYL)-N'-PROP-2-ENYLCARBAMIMIDOTHIOIC ACID 1224130 291753216 13531 18831
4-AMINO-2-METHYL-BENZAMIDE 120201 6012082 84810 60337
1-(BUTYLAMINO)-3-PHENOXY-PROPAN-2-OL 146583 3558362 215661 65193
(3Z)-HEX-3-EN-1-YL (2E)-2-METHYLBUT-2-ENOATE 153963296 251793584 19330 64352
N-(4-METHOXY-2-NITRO-PHENYL)ISONICOTINAMIDE 27739518 89232888 17253 5241.7
N-ACETYLORNITHINE 11057631 11745567 62441 243568
4-(4-BROMOPHENYL)-2,5-DIMETHYL-THIAZOLE 149157 12593674 6492.6 5293
(4S,5R,6R,7S,8R)-4,6,7,8,9-PENTAHYDROXY-5-[(1-HYDROXYETHYLIDENE)AMINO]-2-OXONONANOIC ACID 44655856 44338884 2844 2794
EDETIC ACID 25173442 22093592 1421 5241.7
5-DIPHENYLPHOSPHORYLVALERIC ACID 2014616 8543453 6492.6 8884
2,3,4,5-TETRAHYDRO-1-BENZOXEPIN-3-ONE 2245799 3230215 174823 136078
N-METHYLISOLEUCINE 5751 5751 6492.6 5751
HORDENINE 189377 6178664 128705 181261
2,6-DITERT-BUTYL-4-(MORPHOLINOMETHYL)PHENOL 71384 35470316 59234 471111
PPG.3 18904092 42696692 2265517 2342718
2-HYDROXYQUINOLINE 3150680 6067473 142295 61546
2-(2-ETHYLPHENYL)ACETONITRILE 1099088 6037225 234446 200430
2-DIPHENYLPHOSPHORYLHYDROQUINONE 977180 40662108 5243 11331
INDAN-2-YLAMINE 133981 5503245 6492.6 5241.7
(3R)-3-[(2-METHYLPROPANOYL)OXY]-4-(TRIMETHYLAZANIUMYL)BUTANOATE 169003520 199868944 29418 68898
ACETIC ACID (5',7,9,13-TETRAMETHYLSPIRO[5-OXAPENTACYCLO[10.8.0.02,9.04,8.013,18]EICOSANE-6,2'-TETRAHYDROPYRAN]-16-YL) ESTER 234297 114541192 117576 104984
2-[2-[2-[2-[2-[2-[2-[2-[2-(2-OXIDANYLPROPOXY)PROPOXY]PROPOXY]PROPOXY]PROPOXY]PROPOXY]PROPOXY]PROPOXY]PROPOXY]PROPAN-1-OL 7755807 81722760 2776789 2648378
N-(1-ADAMANTYL)-1-AMYL-INDOLE-3-CARBOXAMIDE 98803 13966336 19084 5548
2,6-DIMETHYL-4-(METHYLTHIO)PHENOL 676788 54614944 1186829 1462256
3,6,9,12,15-PENTAOXATRICOSAN-1-OL 2040278 32408154 648517 176276
2-[3-(LAUROYLAMINO)PROPYL-DIMETHYL-AMMONIO]ACETATE 593825 3815416 20756 1044687
1-(4-PIPERIDYL)ETHANOL 360688 624094 30659866 22784658
CYCLOHEXYL-(2-NITROPHENYL)AMINE 31451240 27582044 231574 796986
2-CHLORO-1-PHENOTHIAZIN-10-YL-PROPAN-1-ONE 108437 4921271 6492.6 5241.7
(Z)-2-OCTYLPENT-2-ENEDIOIC ACID 2245799 3236602 174823 136078
ACETIC ACID [(1S,3R)-1-[(2R)-3,3-DIMETHYLOXIRAN-2-YL]-3-[(5R,8S,9S,10S,11S,14R)-11-HYDROXY-3-KETO-4,4,8,10,14-PENTAMETHYL-1,2,5,6,7,9,11,12,15,16-DECAHYDROCYCLOPENTA[A]PHENANTHREN-17-YL]BUTYL] ESTER 181156 19342330 12929 6296
3-DIPHENYLPHOSPHORYLPROPIONIC ACID 1480530 12872834 9689 3393
2-(DIBENZYLCARBAMOYL)BENZOIC ACID 1224130 291956576 35605 18241
(2R,3R,5S)-2-(6-AMINO-9H-PURIN-9-YL)-5-(HYDROXYMETHYL)OXOLAN-3-OL 268993504 353236320 6492.6 6521
4-({[1-(2-AMINOPHENYL)-3-METHYLBUTYL]-C-HYDROXYCARBONIMIDOYL}METHYL)-2-ETHOXYBENZOIC ACID 74391 41750540 6492.6 5241.7
SPHINGANINE 803468 1127807 30659866 22784658
(2-METHYL-3,4-DIHYDRO-1H-ISOQUINOLIN-5-YL)AMINE 1628584 73775 676674 2537211
[7,7,12,16-TETRAMETHYL-15-(6-METHYLHEPT-5-EN-2-YL)-6-PENTACYCLO[9.7.0.01,3.03,8.012,16]OCTADECANYL] ETHANOATE 105507 30120158 12531 21989
(3S,4AR,6AR,6BS,8AS,12AS,14AR,14BR)-8A-(HYDROXYMETHYL)-4,4,6A,6B,11,11,14B-HEPTAMETHYL-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,14,14A,14B-ICOSAHYDROPICEN-3-OL 984880 114613976 12590 117672
CATHINONE 1628584 250712 1550903 2537211
L-METHIONINE S-OXIDE 4600374 4351524 3350 3015
(E)-3-PHENYLACRYLIC ACID (10-HYDROXY-9-ISOPROPYL-1,6-DIMETHYL-5,12-DIOXATRICYCLO[9.1.0.04,6]DODECAN-8-YL) ESTER 185914 9328578 229159 59631
(3R,5R,8R,9S,10S,13S,14S,17S)-10,13,17-TRIMETHYL-1,2,3,4,5,6,7,8,9,11,12,14,15,16-TETRADECAHYDROCYCLOPENTA[A]PHENANTHRENE-3,17-DIOL 5482650 93138520 24265 82842
6-AMINO-1-BENZYL-PYRIMIDINE-2,4-QUINONE 3476684 10360284 676674 7745190
2-(ETHYLAMINO)-1-PHENYL-PENTAN-1-ONE 3476684 861414 676674 7745190
NICOFIBRATE 9424967 18098700 39333 74096
METHYL(1-PHENYLETHYL)AMINE 202685 3190842 38629 100990
SKF 91581 3017203 10516880 1086260 1987853
3-CHLORO-5,5-DIKETO-6-METHYL-BENZO[C][2,1]BENZOTHIAZEPIN-11-ONE 411845 3478353 70361 129619
TRIPHENYLPHOSPHINE 1290774 35378268 6838 4810
(1R,3AR,8S,8AS)-1-ISOPROPYL-3A,6-DIMETHYL-2,3,4,7,8,8A-HEXAHYDROAZULENE-1,8-DIOL 312845 13016669 9200 5709
TERT-BUTYL 2-OXOPIPERIDINE-1-CARBOXYLATE 2948393 198579440 405808 546403
2-(2,6-DIMETHYLMORPHOLINO)ETHANOL 39077536 83592344 551546 597277
(2S,3S,4S,5R,6R)-3,4,5-TRIHYDROXY-6-[[(3S,5S,8R,9S,10S,13S,14S)-17-KETO-10,13-DIMETHYL-1,2,3,4,5,6,7,8,9,11,12,14,15,16-TETRADECAHYDROCYCLOPENTA[A]PHENANTHREN-3-YL]OXY]TETRAHYDROPYRAN-2-CARBOXYLIC ACID 9210 3150556 6450 6527
1-DIPHENYLPHOSPHORYLCYCLOBUTANECARBOXYLIC ACID 3807781 33927524 6492.6 7178
CAR(6:0) 31577612 20575780 26848 33725
ACEXAMIC ACID 72716824 688020608 7126404 8097478
5-(2-AMINOETHYL)-2-METHOXYPHENOL 9755963 28484086 80163 64600
4-[ACETYL(METHYL)AMINO]BENZOIC ACID 54854068 62856500 158468 276397
TRIS(2-BUTOXYETHYL) PHOSPHATE 311519 61161288 1749236 1858452
3,4-DIMETHYLBESYLIC ACID 1378860 146005024 2693170 3235225
DICYCLOHEXYLAMINE 506769 47615628 782647 1525295
(E)-3-[(1R,4S,7R,7AR)-1-HYDROXY-3,7-DIMETHYL-2,4,5,6,7,7A-HEXAHYDRO-1H-INDEN-4-YL]-2-METHYLPROP-2-ENOIC ACID 325091 1584542 332225 315827
1-PHENYL-2-(PROPYLAMINO)PENTAN-1-ONE 103008 3442756 69437 59219
(9Z,14Z)-12,13,16-TRIHYDROXYOCTADECA-9,14-DIENOIC ACID METHYL ESTER 1304866 7914464 50434 68778
TRIPHENYL PHOSPHATE 20240208 11800492 1332406 1876777
7-OXABICYCLO[4.1.0]HEPTANE-3-CARBOXYLIC ACID 7-OXABICYCLO[4.1.0]HEPTAN-3-YLMETHYL ESTER 98803 13966336 19084 5548
1-(2-HYDROXY-4,5-DIMETHYL-PHENYL)ETHANONE 113658 52684504 118249 21313
[1-METHYL-2-(P-TOLYL)ETHYL]AMINE 154009 712174 263902 260950
2,6-DIAMINO-4-(PIPERIDIN-1-YL)PYRIMIDIN-1-IUM-1-OLATE 708975 364883 361357 102081
(3R,7S,8R,9S,10S,13S,14S,17S)-7,10,13,17-TETRAMETHYL-1,2,3,4,5,6,7,8,9,11,12,14,15,16-TETRADECAHYDROCYCLOPENTA[A]PHENANTHRENE-3,17-DIOL 105507 30120158 12531 11081
3-(1H-INDOL-3-YL)-2-(TRIMETHYLAMMONIO)PROPIONATE 51055768 68941720 54904 17357
N,N-BIS(2-HYDROXYETHYL)DODECANAMIDE 1854239 680906 6492.6 445124
1-(2,6-DIMETHYLPHENYL)-3-ETHYL-THIOUREA 1048296 1002949 366493 146678
5-(2-HYDROXYETHYL)-4-METHYLTHIAZOLE 12298152 25534708 16648 11269
2-(O-TOLYL)AZEPANE 1378860 146005024 2693170 3235225
4-AMINO-1-[(2S,4S,5R)-4-HYDROXY-5-METHYLOL-TETRAHYDROFURAN-2-YL]PYRIMIDIN-2-ONE 2527606016 2360482048 6492.6 495
2-ACETAMIDO-2-DEOXY-D-GALACTITOL 22280046 6347537 6492.6 5241.7
VINYLPYRAZINE 27889124 52958316 10916935 15065170
7-METHYLGUANINE 178879664 262283504 21727 6402
(4-METHYL-2,3,4,5-TETRAHYDROPYRIDIN-6-YL)AMINE 6065968 27114498 159277328 230617600
4-TERT-BUTYL-N-ISOPROPYL-BENZAMIDE 103080 24329120 151629 70766
6-METHOXY-1H-BENZIMIDAZOLE-2-CARBOXYLIC ACID 3743799 38161864 15892 26401
HEXAETHYLENE GLYCOL 6155131 167281216 3743550 839081
NICOTINAMIDE RIBOSIDE 390691520 1277213696 80932 2226230
PENTAETHYLENE GLYCOL 13996231 295055040 6120132 812414
N1-METHYL-2-PYRIDONE-5-CARBOXAMIDE 370608352 15836892 82852 41085
~{N}-METHYLOLNICOTINAMIDE 390550112 1276524544 203482 2226230
METHYL[(3E)-4-(PYRIDIN-3-YL)BUT-3-EN-1-YL]AMINE 3476684 10360284 676674 7745190
(3S,5R)-3-(METHYLAMINO)-2,3,4,5-TETRAHYDRO-1-BENZOXEPIN-5-OL 242097 883705 496880 597822
THIAMINE 57377608 119894208 124288 158349
N-ACETYL-BETA-ALANINE 67174256 45882164 550443 77557
4-AMINOBUTYRIC ACID ETHYL ESTER 712266 391340 2056190 696340
SERINE 18473834 19623156 6492.6 3303
2-AMINO-9-[(2S,5S)-3,4-DIHYDROXY-5-METHYLOL-TETRAHYDROFURAN-2-YL]-7-METHYL-PURIN-9-IUM-6-OLATE 178493968 262139536 21727 6402
3-(1-HYDROXY-4-METHYL-PENTYL)-5-METHYLOL-TETRAHYDROFURAN-2-ONE 21833 3443769 92626 62045
(2-AMINO-1,1-DIMETHYL-ETHYL)AMINE 678088 461985 98961 516174
[(2R)-2-(METHYLCARBAMOYLOXY)-3-OCTOXY-PROPYL] 2-(TRIMETHYLAMMONIO)ETHYL PHOSPHATE 404444416 404073600 36889 5241.7
N-ACETYLTHREONINE 85125304 93091984 26378 43603
SPERMINE 114882 114882 114882 549981
2,2-DIMETHYLPIPERAZINE 28004924 53126800 12567958 14990860
(2S,3R)-2-AMINO-3-HYDROXY-BUTYRAMIDE 39925756 41150176 130144 48960
3-CYCLOHEXYL-1,1-DIMETHYL-UREA 55986448 126544928 1956148 1952484
6,8,9-TRIBENZOXY-2,4,10-TRIOXATRICYCLO[3.3.1.13,7]DECANE 25180 13943829 6492.6 5122
(3R)-3-(ACETYLOXY)-4-(TRIMETHYLAZANIUMYL)BUTANOATE 196078304 398293504 188469 195977
N-NITROSOMETHYLETHYLAMINE 175682 7533441 563786 427656
DIETHYLHEXYL ADIPATE 638650 17841232 2313058 2595622
2,3,4,5-TETRAHYDRO-1H-2-BENZAZEPINE 1378860 146005024 2693170 3235225
(1R,5R)-6-HYDROXY-8-METHYL-8-AZABICYCLO[3.2.1]OCTAN-3-ONE 2801808 7149789 9933249 3993116
TETRAETHYLENE GLYCOL 54213980 339204512 7237180 559183
(3R,5R,6S,7S,9R,11E,13S,14R)-6-[(3R,4S,6R)-4-(DIMETHYLAMINO)-3-HYDROXY-6-METHYL-TETRAHYDROPYRAN-2-YL]OXY-14-ETHYL-13-HYDROXY-3,5,7,9,13-PENTAMETHYL-1-OXACYCLOTETRADEC-11-ENE-2,4,10-TRIONE 108776216 182867072 32698 34279
1-ETHYLPIPERAZINE 248395 398209 6492.6 845309
[4-(AMINOMETHYL)PHENYL]METHANOL 47644732 185026720 11965 140416
5'-METHYLTHIOADENOSINE 55039 12341302 6492.6 5241.7
DECAMETHYL-1,3,5,7,9,2,4,6,8,10-PENTAOXAPENTASILECANE 4470473 41049584 29974336 24427678
5-AMINOHEXYLAMINE 1406299 5004159 1736834 16072224
2-[(2-AMMONIOACETYL)AMINO]HEXANOATE 128380712 132315520 6402163 1317276
3-AMINOHEXANOIC ACID 128372256 132424632 6328351 1311979
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name ID.level Match.type Retention.time Precursor.M.Z Adduct Collision.energy Entropy Total.intensity Prec.Purity Compound.name IUPAC.or.systematic.name RefMet.name Database.ID Source.database Formula InChIKey SMILES Score MSMS.entropy.score Dot.product Reverse.dot.product MSMS.library.name CF.Kingdom CF.Superclass CF.Class CF.Subclass CF.Direct.parent RTP
ORNITHINE MSI1 Regular 14.074 133.0968 [M+H]+ 20 1.125 489377 0.878 Ornithine (2S)-2,5-diaminopentanoic acid Ornithine HMDB0000214 HMDB C5H12N2O2 AHLPHDHHMVZTML-BYPYZUCNSA-N NCCC[C@H](N)C(O)=O 791 0.859 967 997 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues L-alpha-amino acids 13.3
DL-THREONINE MSI1 Regular 11.043 102.0546 [M+H-H2O]+ 20 1.308 601196 0.756 2-ammonio-3-hydroxy-butyrate 2-azaniumyl-3-oxidanyl-butanoate DL-threonine 15341575 PubChem C4H9NO3 AYFVYJQAPQTCCC-UHFFFAOYSA-N CC(C(C(=O)[O-])[NH3+])O 443 0.749 794 999 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alpha amino acids 10.93
PHENYLALANINE MSI1 Regular 7.897 166.0859 [M+H]+ 20 0.527 5116559 0.99 L-Phenylalanine (2S)-2-amino-3-phenylpropanoic acid Phenylalanine HMDB0000159 HMDB C9H11NO2 COLNVLDHVKWLRT-QMMMGPOBSA-N N[C@@H](CC1=CC=CC=C1)C(O)=O 867 0.939 982 999 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Phenylalanine and derivatives 7.52
CARNOSINE MSI1 Regular 13.978 156.0767 [M+H-C3H5ON]+ 40 2.137 1388751 0.905 Carnosine (2S)-2-(3-aminopropanamido)-3-(1H-imidazol-5-yl)propanoic acid Carnosine HMDB0000033 HMDB C9H14N4O3 CQOVPNPJLQNMDC-ZETCQYMHSA-N NCCC(=O)N[C@@H](CC1=CN=CN1)C(O)=O 899 0.876 925 998 NIST17 MSMS Organic compounds Organic acids and derivatives Peptidomimetics Hybrid peptides Hybrid peptides 13.72
CREATINE MSI1 Regular 10.58 154.0583 [M+Na]+ 20 0.477 1570368 0.922 Creatine 2-(N-methylcarbamimidamido)acetic acid Creatine HMDB0000064 HMDB C4H9N3O2 CVSVTCORWBXHQV-UHFFFAOYSA-N CN(CC(O)=O)C(N)=N 393 0.926 986 996 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alpha amino acids and derivatives 10.57
D-ASPARAGINE MSI1 Regular 12.24 133.0604 [M+H]+ 20 2.03 379405 0.843 D-Asparagine (2R)-2-amino-3-carbamoylpropanoic acid D-Asparagine HMDB0033780 HMDB C4H8N2O3 DCXYFEDJOCDNAF-UWTATZPHSA-N N[C@H](CC(N)=O)C(O)=O 867 0.841 932 991 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Asparagine and derivatives 12.62
CREATININE MSI1 Regular 4.55 227.125 [2M+H]+ 20 0 4797822 0.989 Creatinine 2-imino-1-methylimidazolidin-4-one Creatinine HMDB0000562 HMDB C4H7N3O DDRJAANPRJIHGJ-UHFFFAOYSA-N CN1CC(=O)NC1=N 598 0.679 983 999 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alpha amino acids and derivatives 5.78
HYPOXANTHINE MSI1 Regular 4.458 137.0456 [M+H]+ 80 1.906 1761672 0.983 Hypoxanthine 7H-purin-6-ol Hypoxanthine HMDB0000157 HMDB C5H4N4O FDGQSTZJBFJUBT-UHFFFAOYSA-N OC1=NC=NC2=C1NC=N2 911 0.828 920 982 NIST17 MSMS Organic compounds Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Hypoxanthines 4.71
ADENINE MSI1 Regular 3.933 136.0616 [M+H]+ 80 2.214 191536 0.89 Adenine 7H-purin-6-amine Adenine HMDB0000034 HMDB C5H5N5 GFFGJBXGBJISGV-UHFFFAOYSA-N NC1=C2NC=NC2=NC=N1 706 0.766 862 999 MONA Organic compounds Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives 6-aminopurines 4.9
1-METHYLADENOSINE MSI1 Regular 8.645 282.1193 [M+H]+ 20 0.393 3031670 0.983 1-Methyladenosine (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-imino-1-methyl-6,9-dihydro-1H-purin-9-yl)oxolane-3,4-diol 1-Methyladenosine HMDB0003331 HMDB C11H15N5O4 GFYLSDSUCHVORB-IOSLPCCCSA-N CN1C=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C1=N 585 0.982 984 990 MONA Organic compounds Nucleosides, nucleotides, and analogues Purine nucleosides NA Purine nucleosides 5.44
3-[(2,4-DIHYDROXY-3,3-DIMETHYL-BUTANOYL)AMINO]PROPANOIC ACID MSI1 Regular 3.293 220.1176 [M+H]+ 20 2.197 5952793 0.982 D-pantothenic acid 3-[(2,4-dihydroxy-3,3-dimethyl-butanoyl)amino]propanoic acid 988 PubChem C9H17NO5 GHOKWGTUZJEAQD-UHFFFAOYSA-N CC(C)(CO)C(C(=O)NCCC(=O)O)O 972 0.968 974 985 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Beta amino acids and derivatives 5.54
HISTIDINE MSI1 Regular 13.386 156.0766 [M+H]+ 20 0.755 1323254 0.95 L-Histidine (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid Histidine HMDB0000177 HMDB C6H9N3O2 HNDVDQJCIGZPNO-YFKPBYRVSA-N N[C@@H](CC1=CN=CN1)C(O)=O 722 0.791 978 996 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Histidine and derivatives 12.75
2-AZANIUMYL-3-(1-METHYL-1H-IMIDAZOL-5-YL)PROPANOATE MSI1 Regular 13.52 170.0925 [M+H]+ 40 2.189 197980 0.905 3-methylhistidine zwitterion 2-azaniumyl-3-(1-methyl-1H-imidazol-5-yl)propanoate CHEBI:133609 ChEBI C7H11N3O2 JDHILDINMRGULE-UHFFFAOYSA-N [O-]C(=O)C([NH3+])CC=1N(C=NC1)C 484 0.711 895 978 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Histidine and derivatives 10.65
LYSINE MSI1 Regular 13.95 147.1125 [M+H]+ 20 0.925 15747842 0.952 L-Lysine (2S)-2,6-diaminohexanoic acid Lysine HMDB0000182 HMDB C6H14N2O2 KDXKERNSBIXSRK-YFKPBYRVSA-N NCCCC[C@H](N)C(O)=O 778 0.913 956 974 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues L-alpha-amino acids 13.02
1-METHYL NICOTINAMIDE MSI1 Regular 6.114 137.0707 [Cat]+ 80 2.637 5149551 0.945 1-Methylnicotinamide 3-carbamoyl-1-methylpyridin-1-ium 1-methyl nicotinamide HMDB0000699 HMDB C7H9N2O LDHMAVIPBRSVRG-UHFFFAOYSA-O C[N+]1=CC=CC(=C1)C(N)=O 931 0.855 958 979 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyridinecarboxylic acids and derivatives Nicotinamides 5.88
UROCANIC ACID MSI1 Regular 3.406 139.0501 [M+H]+ 40 2.349 458584 0.872 Urocanic acid (2E)-3-(1H-imidazol-4-yl)prop-2-enoic acid Urocanic acid HMDB0000301 HMDB C6H6N2O2 LOIYMIARKYCTBW-OWOJBTEDSA-N OC(=O)C=CC1=CNC=N1 289 0.706 831 973 NIST17 MSMS Organic compounds Organoheterocyclic compounds Azoles Imidazoles Imidazolyl carboxylic acids and derivatives 5.05
5-METHYLCYTOSINE MSI1 Regular 5.454 126.066 [M+H]+ 40 1.934 147710 0.947 5-Methylcytosine 6-amino-5-methyl-1,2-dihydropyrimidin-2-one 5-Methylcytosine HMDB0002894 HMDB C5H7N3O LRSASMSXMSNRBT-UHFFFAOYSA-N CC1=C(N)NC(=O)N=C1 487 0.682 749 896 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Diazines Pyrimidines and pyrimidine derivatives Hydroxypyrimidines 4.69
ARGININE MSI1 Regular 13.762 175.1188 [M+H]+ 40 0.274 6214327 0.959 L-Arginine (2S)-2-amino-5-carbamimidamidopentanoic acid Arginine HMDB0000517 HMDB C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N N[C@@H](CCCNC(N)=N)C(O)=O 586 0.748 968 999 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues L-alpha-amino acids 12.93
(2S,3R,4S,5R)-2-ADENIN-9-YL-5-METHYLOL-TETRAHYDROFURAN-3,4-DIOL MSI1 Regular 4.356 268.1038 [M+H]+ 40 1.584 36395648 0.977 (2S,3R,4S,5R)-2-(6-Amino-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol (2S,3R,4S,5R)-2-adenin-9-yl-5-methylol-tetrahydrofuran-3,4-diol 447270 PubChem C10H13N5O4 OIRDTQYFTABQOQ-CRKDRTNXSA-N C1=NC(=C2C(=N1)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N 951 0.85 980 994 NIST17 MSMS Organic compounds Nucleosides, nucleotides, and analogues Purine nucleosides NA Purine nucleosides 6.71
DEOXYADENOSINE MSI1 Regular 3.444 252.1087 [M+H]+ 20 0.866 893923 0.899 Deoxyadenosine (2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-ol Deoxyadenosine HMDB0000101 HMDB C10H13N5O3 OLXZPDWKRNYJJZ-RRKCRQDMSA-N NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](CO)O1 573 0.777 967 993 NIST17 MSMS Organic compounds Nucleosides, nucleotides, and analogues Purine nucleosides Purine 2'-deoxyribonucleosides Purine 2'-deoxyribonucleosides 4.56
CYTOSINE MSI1 Regular 5.976 112.0504 [M+H]+ 40 1.269 3472549 0.904 Cytosine 6-amino-1,2-dihydropyrimidin-2-one Cytosine HMDB0000630 HMDB C4H5N3O OPTASPLRGRRNAP-UHFFFAOYSA-N NC1=CC=NC(=O)N1 393 0.834 857 993 MONA Organic compounds Organoheterocyclic compounds Diazines Pyrimidines and pyrimidine derivatives Pyrimidones 6.01
QUINOLIN-4-OL MSI1 Regular 1.714 146.0596 [M+H]+ 80 2.545 1429107 0.99 quinolin-4-ol quinolin-4-ol CHEBI:15815 ChEBI C9H7NO PMZDQRJGMBOQBF-UHFFFAOYSA-N Oc1ccnc2ccccc12 945 0.886 962 974 NIST17 MSMS Organic compounds Organoheterocyclic compounds Quinolines and derivatives Quinolones and derivatives Hydroquinolones 1.91
PILOCARPINE MSI1 InSource 2.05 152.0817 [M+H]+ 80 2.201 150900 0.825 Pilocarpine (3S,4R)-3-ethyl-4-[(1-methyl-1H-imidazol-5-yl)methyl]oxolan-2-one Pilocarpine HMDB0015217 HMDB C11H16N2O2 QCHFTSOMWOSFHM-WPRPVWTQSA-N CC[C@H]1[C@@H](CC2=CN=CN2C)COC1=O 504 0.674 676 770 NIST20 HighRes MSMS Organic compounds Alkaloids and derivatives NA NA Alkaloids and derivatives 1.72
TRYPTOPHAN MSI1 Regular 8.021 205.0986 [M+H]+ 20 1.664 356190 0.857 L-Tryptophan (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid Tryptophan HMDB0000929 HMDB C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N N[C@@H](CC1=CNC2=C1C=CC=C2)C(O)=O 687 0.71 907 970 MONA Organic compounds Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Indolyl carboxylic acids and derivatives 7.95
PYRIDOXAL MSI1 Regular 1.901 168.0654 [M+H]+ 40 2.876 943185 0.844 Pyridoxal 3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde Pyridoxal HMDB0001545 HMDB C8H9NO3 RADKZDMFGJYCBB-UHFFFAOYSA-N CC1=NC=C(CO)C(C=O)=C1O 462 0.723 669 889 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyridine carboxaldehydes Pyridoxals and derivatives 3.3
CITRULLINE MSI1 Regular 12.561 176.1026 [M+H]+ 20 1.602 636828 0.936 Citrulline (2S)-2-amino-5-(carbamoylamino)pentanoic acid Citrulline HMDB0000904 HMDB C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N N[C@@H](CCCNC(N)=O)C(O)=O 942 0.934 964 993 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues L-alpha-amino acids 13.36
N-ACETYLARGININE MSI1 Regular 10.963 217.1294 [M+H]+ 40 1.442 234045 0.899 N-a-Acetyl-L-arginine (2S)-5-carbamimidamido-2-acetamidopentanoic acid N-acetylarginine HMDB0004620 HMDB C8H16N4O3 SNEIUMQYRCDYCH-LURJTMIESA-N CC(=O)N[C@@H](CCCNC(N)=N)C(O)=O 434 0.661 859 912 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N-acyl-L-alpha-amino acids 12.08
SN-GLYCERO-3-PHOSPHOCHOLINE MSI1 Regular 12.099 258.1101 [M+H]+ 40 1.877 1832962 0.976 SN-glycero-3-phosphocholine [(2R)-2,3-dihydroxypropyl] 2-(trimethylammonio)ethyl phosphate sn-glycero-3-phosphocholine 657272 PubChem C8H20NO6P SUHOQUVVVLNYQR-MRVPVSSYSA-N C[N+](C)(C)CCOP(=O)([O-])OC[C@@H](CO)O 981 0.859 985 999 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines Glycerophosphocholines 11.23
CAR(3:0) MSI1 Regular 6.782 218.1386 [M+H]+ 40 1.477 621618 0.978 O-propanoyl-carnitine (3R)-3-(propanoyloxy)-4-(trimethylazaniumyl)butanoate CAR(3:0) HMDB0062514 HMDB C10H19NO4 UFAHZIUFPNSHSL-MRVPVSSYSA-N [H][C@@](CC([O-])=O)(C[N+](C)(C)C)OC(=O)CC 566 0.723 893 981 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Acyl carnitines 6.47
INOSINE MSI1 Regular 6.447 291.0704 [M+Na]+ 20 0.502 908992 0.949 Inosine 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-3H-purin-6-one Inosine HMDB0000195 HMDB C10H12N4O5 UGQMRVRMYYASKQ-KQYNXXCUSA-N OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1NC=NC2=O 591 0.855 975 999 NIST17 MSMS Organic compounds Nucleosides, nucleotides, and analogues Purine nucleosides NA Purine nucleosides 5.7
4-ACETAMIDOBUTANOIC ACID MSI1 InSource 2.1 146.0807 [M+H]+ 20 0.679 703992 0.921 4-Acetamidobutanoic acid 4-acetamidobutanoic acid 4-Acetamidobutanoic acid HMDB0003681 HMDB C6H11NO3 UZTFMUBKZQVKLK-UHFFFAOYSA-N CC(=O)NCCCC(O)=O 701 0.752 963 999 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Gamma amino acids and derivatives 4.04
GLUTAMIC ACID MSI1 Regular 12.666 148.0602 [M+H]+ 20 1.468 342119 0.819 L-Glutamic acid (2S)-2-aminopentanedioic acid Glutamic acid HMDB0000148 HMDB C5H9NO4 WHUUTDBJXJRKMK-VKHMYHEASA-N N[C@@H](CCC(O)=O)C(O)=O 844 0.896 988 999 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Glutamic acid and derivatives 13.16
TRIGONELLINE MSI1 Regular 8.472 138.0548 [M+H]+ 80 2.815 1284283 0.946 Trigonelline 1-methylpyridin-1-ium-3-carboxylate Trigonelline HMDB0000875 HMDB C7H7NO2 WWNNZCOKKKDOPX-UHFFFAOYSA-N C[N+]1=CC=CC(=C1)C([O-])=O 928 0.868 954 979 NIST17 MSMS Organic compounds Alkaloids and derivatives NA NA Alkaloids and derivatives 6.53
D-GLUTAMINE MSI1 Regular 12.013 147.076 [M+H]+ 20 1.055 60070919 0.959 D-Glutamine (2R)-2-amino-4-carbamoylbutanoic acid D-Glutamine HMDB0003423 HMDB C5H10N2O3 ZDXPYRJPNDTMRX-GSVOUGTGSA-N N[C@H](CCC(N)=O)C(O)=O 885 0.931 969 988 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues D-alpha-amino acids 13.05
(2R)-7,13-DIAZATETRACYCLO[7.7.1.02,7.013,17]HEPTADEC-4-EN-6-ONE MSI2A Regular 2.626 136.1119 [M+H-C6H9ON]+ 80 2.842 116601 0.761 1H,5H,10H-Dipyrido[2,1-f:3',2',1'-ij][1,6]naphthyridin-10-one, 2,3,6,7,7a,8,13,13a,13b,13c-decahydro-, (13aR)- (2R)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-6-one 5271988 PubChem C15H22N2O AAGFPTSOPGCENQ-PYYBWGNESA-N C1CC2CN3[C@H](CC=CC3=O)C4C2N(C1)CCC4 570 0.715 759 799 NIST17 MSMS Organic compounds Alkaloids and derivatives Lupin alkaloids Matrine alkaloids Matrine alkaloids 3.18
4-[(2-CHLOROACETYL)AMINO]BENZOIC ACID ISOPROPYL ESTER MSI2A InSource 1.335 211.0711 [M+H]+ 40 2.903 320316 0.605 Isopropyl 4-[(chloroacetyl)amino]benzoate 4-[(2-chloroacetyl)amino]benzoic acid isopropyl ester 236737 PubChem C12H14ClNO3 ACETYTFNTSLETR-UHFFFAOYSA-N CC(C)OC(=O)C1=CC=C(C=C1)NC(=O)CCl 748 0.692 799 947 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Acylaminobenzoic acid and derivatives 1.77
3-METHOXY-2-(3-METHYLBUT-2-ENYL)-5-PHENETHYL-PHENOL MSI2A InSource 0.957 226.1224 [M+H]+ 40 1.72 604908 0.524 3-Methoxy-5-(2-phenylethyl)-2-prenylphenol 3-methoxy-2-(3-methylbut-2-enyl)-5-phenethyl-phenol 14805915 PubChem C20H24O2 ADDCNOCQPWDJSR-UHFFFAOYSA-N CC(=CCC1=C(C=C(C=C1OC)CCC2=CC=CC=C2)O)C 547 0.658 885 964 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Stilbenes Stilbenes 1.18
1-(2,4-DIMETHYLPHENYL)-3-PROPYL-THIOUREA MSI2A Regular 2.111 122.0963 [M+H-C4H7NS]+ 80 2.977 104505 0.817 1-(2,4-Dimethylphenyl)-3-propylthiourea 1-(2,4-dimethylphenyl)-3-propyl-thiourea 2171125 PubChem C12H18N2S AFOQGRQJWGQCMC-UHFFFAOYSA-N CCCNC(=S)NC1=C(C=C(C=C1)C)C 675 0.659 825 891 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives N-phenylthioureas N-phenylthioureas 1.32
N-PHENYLCARBAMIC ACID [2-(ETHYLAMINO)-2-KETO-1-METHYL-ETHYL] ESTER MSI2A Regular 1.595 118.0859 [M+H-C7H5ON]+ 20 1.695 1251332 0.731 CARBETAMIDE N-phenylcarbamic acid [2-(ethylamino)-2-keto-1-methyl-ethyl] ester 27689 PubChem C12H16N2O3 AMRQXHFXNZFDCH-UHFFFAOYSA-N CCNC(=O)C(C)OC(=O)NC1=CC=CC=C1 431 0.677 554 750 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenylcarbamic acid esters Phenylcarbamic acid esters 1.83
4-KETO-6-METHYL-1H-PYRIDINE-3-CARBOXYLIC ACID MSI2A InSource 2.125 153.0658 [M+H-H2O]+ 80 1.766 3328203 0.957 4-Hydroxy-6-methylnicotinic acid 4-keto-6-methyl-1H-pyridine-3-carboxylic acid 10702014 PubChem C7H7NO3 AOJLDZLRTUWFFY-UHFFFAOYSA-N CC1=CC(=O)C(=CN1)C(=O)O 542 0.731 765 816 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyridinecarboxylic acids and derivatives Pyridinecarboxylic acids 2.64
2-(DIETHYLAMINO)ETHAN-1-OL MSI2A Regular 4.085 118.1224 [M+H]+ 40 1.097 324901 0.948 2-Diethylaminoethanol 2-(diethylamino)ethan-1-ol HMDB0033971 HMDB C6H15NO BFSVOASYOCHEOV-UHFFFAOYSA-N CCN(CC)CCO 691 0.651 871 961 NIST17 MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines 1,2-aminoalcohols 4.57
3-AMINO-2-METHYL-N-THIAZOL-2-YL-BENZAMIDE MSI2A InSource 2.55 209.1072 [M+H]+ 80 1.986 2928376 0.994 3-Amino-2-methyl-N-(1,3-thiazol-2-yl)benzamide 3-amino-2-methyl-N-thiazol-2-yl-benzamide 16773971 PubChem C11H11N3OS BKVQFZRVHJIGLA-UHFFFAOYSA-N CC1=C(C=CC=C1N)C(=O)NC2=NC=CS2 897 0.82 922 948 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Aminobenzoic acids and derivatives 2.66
2-(2-METHYLCOUMARAN-5-YL)ACETIC ACID MSI2A InSource 0.941 236.1643 [M+H]+ 40 2.822 1330598 0.86 (2-Methyl-2,3-dihydro-1-benzofuran-5-yl)acetic acid 2-(2-methylcoumaran-5-yl)acetic acid 18524794 PubChem C11H12O3 BPMMAGXJCCLHSC-UHFFFAOYSA-N CC1CC2=C(O1)C=CC(=C2)CC(=O)O 821 0.779 881 940 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Coumarans Coumarans 1.43
PHENACYL(TRIPHENYL)PHOSPHONIUM MSI2A InSource 2.877 400.1671 [Cat-C8H6]+ 40 2.812 373030 0.933 (2-Oxo-2-phenylethyl)(triphenyl)phosphonium phenacyl(triphenyl)phosphonium 197065 PubChem C26H22OP CBQRJWBLUBDHAZ-UHFFFAOYSA-N C1=CC=C(C=C1)C(=O)C[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 692 0.668 788 912 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenylphosphines and derivatives Phenylphosphines and derivatives 2.42
2,3-DIMETHYL-4-NITRO-1-OXIDO-PYRIDIN-1-IUM MSI2A InSource 1.453 211.0713 [M+H]+ 40 2.613 208216 0.578 2,3-Dimethyl-4-nitropyridine 1-oxide 2,3-dimethyl-4-nitro-1-oxido-pyridin-1-ium 148223 PubChem C7H8N2O3 CFMTVTYBZMKULI-UHFFFAOYSA-N CC1=C(C=C[N+](=C1C)[O-])[N+](=O)[O-] 690 0.654 782 920 NIST20 HighRes MSMS Organic compounds Organic 1,3-dipolar compounds Allyl-type 1,3-dipolar organic compounds Organic nitro compounds C-nitro compounds 1.77
2-DIPHENYLPHOSPHORYL-N-ETHYL-ACETAMIDE MSI2A InSource 1.196 349.1199 [M+H]+ 40 2.667 7435234 0.984 Acetamide, 2-(diphenylphosphinyl)-N-ethyl- 2-diphenylphosphoryl-N-ethyl-acetamide 796967 PubChem C16H18NO2P CGYYMVYKABNOTN-UHFFFAOYSA-N CCNC(=O)CP(=O)(C1=CC=CC=C1)C2=CC=CC=C2 939 0.852 954 975 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenylphosphines and derivatives Phenylphosphines and derivatives 1.5
N,N'-BIS(P-TOLYL)MALONAMIDE MSI2A InSource 0.967 192.1381 [M+H]+ 40 2.761 327232 0.939 p-Malonotoluidide N,N'-bis(p-tolyl)malonamide 95277 PubChem C17H18N2O2 CIGKFIJIRVGTGE-UHFFFAOYSA-N CC1=CC=C(C=C1)NC(=O)CC(=O)NC2=CC=C(C=C2)C 730 0.754 828 930 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Anilides Anilides 1.55
3-(2-HYDROXYPHENYL)PROPANOIC ACID MSI2A Regular 2.741 167.0702 [M+H]+ 40 2.195 68762 0.393 3-(2-Hydroxyphenyl)propanoic acid 3-(2-hydroxyphenyl)propanoic acid 3-(2-Hydroxyphenyl)propanoic acid HMDB0033752 HMDB C9H10O3 CJBDUOMQLFKVQC-UHFFFAOYSA-N OC(=O)CCC1=CC=CC=C1O 693 0.676 777 972 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Phenylpropanoic acids NA Phenylpropanoic acids 1.85
BENALAXYL MSI2A InSource 1.359 178.159 [M+H]+ 40 2.5 496022 0.656 Benalaxyl CHEBI:82777 ChEBI C20H23NO3 CJPQIRJHIZUAQP-UHFFFAOYSA-N COC(=O)C(C)N(C(=O)Cc1ccccc1)c1c(C)cccc1C 744 0.711 801 855 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alpha amino acid esters 1.41
1,1-DIMETHYLPYRROLIDIN-1-IUM-2-CARBOXYLATE MSI2A Regular 7.717 144.1016 [M+H]+ 80 1.399 3539444 0.962 1,1-Dimethylpyrrolidinium-2-carboxylate 1,1-dimethylpyrrolidin-1-ium-2-carboxylate 554 PubChem C7H13NO2 CMUNUTVVOOHQPW-UHFFFAOYSA-N C[N+]1(CCCC1C(=O)[O-])C 869 0.817 969 987 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Proline and derivatives 6.83
2-BENZAMIDO-4,5,6,7-TETRAHYDROBENZOTHIOPHENE-3-CARBOXYLIC ACID MSI2A InSource 1.046 242.1173 [M+H]+ 40 1.487 1153971 0.718 2-(Benzoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid 2-benzamido-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid 699462 PubChem C16H15NO3S CMYBPWJIHAYXGS-UHFFFAOYSA-N C1CCC2=C(C1)C(=C(S2)NC(=O)C3=CC=CC=C3)C(=O)O 900 0.713 935 972 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Benzamides 1.87
2-[2-(2-BUTOXYETHOXY)ETHOXY]ETHANOL MSI2A Regular 1.483 151.0961 [M+H-C4H8]+ 20 0.499 520617 0.981 TRIETHYLENE GLYCOL MONOBUTYL ETHER 2-[2-(2-butoxyethoxy)ethoxy]ethanol 8923 PubChem C10H22O4 COBPKKZHLDDMTB-UHFFFAOYSA-N CCCCOCCOCCOCCO 663 0.821 972 995 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Ethers Polyethylene glycols 2.07
2,2-DIMETHYL-3-(2-METHYLPROP-1-ENYL)CYCLOPROPANECARBOXYLIC ACID (1,3-DIKETO-4,5,6,7-TETRAHYDROISOINDOL-2-YL)METHYL ESTER MSI2A InSource 1.032 193.1334 [M+H]+ 40 2.685 531471 0.595 Tetramethrin 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylic acid (1,3-diketo-4,5,6,7-tetrahydroisoindol-2-yl)methyl ester 83975 PubChem C19H25NO4 CXBMCYHAMVGWJQ-UHFFFAOYSA-N CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C 655 0.662 729 927 NIST17 MSMS Organic compounds Organoheterocyclic compounds Isoindoles and derivatives Isoindolines Isoindolones 1.31
2-AMINOETHYL-[2-[4-(2-AMINOETHYL)PIPERAZINO]ETHYL]AMINE MSI2A Regular 8.136 156.149 [M+H-C2H8N2]+ 20 1.067 617242 0.699 1,4-Piperazinediethanamine, N-(2-aminoethyl)- 2-aminoethyl-[2-[4-(2-aminoethyl)piperazino]ethyl]amine 161703 PubChem C10H25N5 CXNQJNPKMZRHBC-UHFFFAOYSA-N C1CN(CCN1CCN)CCNCCN 335 0.742 894 980 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Diazinanes Piperazines N-alkylpiperazines 8.02
1-METHYL-4-(1-METHYLPYRROLIDIN-2-YL)-9H-BETA-CARBOLINE MSI2A Regular 3.019 183.0916 [M+H-C5H9N]+ 80 2.147 514411 0.734 9H-Pyrido(3,4-b)indole, 1-methyl-4-(1-methyl-2-pyrrolidinyl)-, (S)- 1-methyl-4-(1-methylpyrrolidin-2-yl)-9H-beta-carboline 5748597 PubChem C17H19N3 DIZAFWUMCZPYGF-UHFFFAOYSA-N CC1=NC=C(C2=C1NC3=CC=CC=C32)C4CCCN4C 484 0.671 863 908 NIST20 HighRes MSMS Organic compounds Alkaloids and derivatives Harmala alkaloids Harmala alkaloids 3.18
PRAMOCAINE MSI2A InSource 3.599 229.1546 [M+H-C10H14O2]+ 40 2.168 166478 0.706 Pramocaine 4-[3-(4-butoxyphenoxy)propyl]morpholine Pramocaine DB09345 DrugBank C17H27NO3 DQKXQSGTHWVTAD-UHFFFAOYSA-N CCCCOC1=CC=C(OCCCN2CCOCC2)C=C1 562 0.653 863 998 NIST20 HighRes MSMS Organic compounds Benzenoids Phenol ethers NA Phenol ethers 2.91
ONDANSETRON MSI2A InSource 1.009 200.1432 [M+H]+ 80 2.589 2087562 0.796 Ondansetron 9-methyl-3-[(2-methyl-1H-imidazol-1-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazol-4-one Ondansetron HMDB0005035 HMDB C18H19N3O FELGMEQIXOGIFQ-UHFFFAOYSA-N CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2 696 0.714 794 825 NIST17 MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Carbazoles Carbazoles 1.58
(E)-3,10-DIHYDROXY-4,9-DIMETHYL-DODEC-6-ENEDIOIC ACID MSI2A Regular 2.476 289.1644 [M+H]+ 40 2.636 262475 0.835 (E)-3,10-Dihydroxy-4,9-dimethyldodec-6-enedioic acid (E)-3,10-dihydroxy-4,9-dimethyl-dodec-6-enedioic acid 129008872 PubChem C14H24O6 FIDISSFBBFUTOK-ONEGZZNKSA-N CC(C/C=C/CC(C)C(CC(=O)O)O)C(CC(=O)O)O 390 0.659 687 796 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Hydroxy acids and derivatives Medium-chain hydroxy acids and derivatives Medium-chain hydroxy acids and derivatives 2.97
2-(TRIBROMOMETHYLSULFONYL)PYRIDINE MSI2A InSource 2.261 96.0442 [M+H-CBr3O]+ 40 1.363 96395 0.88 2-Pyridyl Tribromomethyl Sulfone 2-(tribromomethylsulfonyl)pyridine 11315382 PubChem C6H4Br3NO2S FRCQMXHPNJVPJC-UHFFFAOYSA-N C1=CC=NC(=C1)S(=O)(=O)C(Br)(Br)Br 364 0.798 999 999 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyridines and derivatives 2.08
2-(2-AMINO-3-METHYLBUTANAMIDO)-3-PHENYLPROPANOIC ACID MSI2A Regular 7.917 166.0859 [M+H-C5H9NO]+ 20 0.524 619132 0.914 Valyl-Phenylalanine 2-(2-amino-3-methylbutanamido)-3-phenylpropanoic acid HMDB0029134 HMDB C14H20N2O3 GJNDXQBALKCYSZ-UHFFFAOYSA-N CC(C)C(N)C(=O)NC(CC1=CC=CC=C1)C(O)=O 880 0.955 986 999 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 7.12
5-CYCLOPROPYLISOXAZOLE-3-CARBOXYLIC ACID METHYL ESTER MSI2A InSource 2.146 177.0658 [M+H]+ 20 0.591 2045880 0.989 Methyl 5-cyclopropylisoxazole-3-carboxylate 5-cyclopropylisoxazole-3-carboxylic acid methyl ester 7141936 PubChem C8H9NO3 GLVAWJNBOCMLMP-UHFFFAOYSA-N COC(=O)C1=NOC(=C1)C2CC2 591 0.676 974 980 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Azoles Isoxazoles Cyclopropylisoxazoles 1.52
1-AMYLINDOLE-3-CARBOXYLIC ACID MSI2A InSource 2.564 163.1228 [M+H]+ 40 2.816 81840 0.698 1-pentyl-1H-indole-3-carboxylic acid 1-amylindole-3-carboxylic acid 17381723 PubChem C14H17NO2 HAPJUNILBCTRIJ-UHFFFAOYSA-N CCCCCN1C=C(C2=CC=CC=C21)C(=O)O 639 0.661 763 894 NIST17 MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Indolecarboxylic acids and derivatives Indolecarboxylic acids and derivatives 1.7
4-(METHYLAMINO)-1-(3-PYRIDYL)BUTAN-1-OL MSI2A Regular 4.378 163.1228 [M+H-H2O]+ 40 2.615 1480485 0.807 rac-4-(Methylamino)-1-(3-pyridyl)-1-butanol 4-(methylamino)-1-(3-pyridyl)butan-1-ol 4071159 PubChem C10H16N2O HGDXAKRZPVKQSZ-UHFFFAOYSA-N CNCCCC(C1=CN=CC=C1)O 769 0.833 856 933 NIST17 MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines Aralkylamines 4.46
1-PHENYLHEX-1-YN-3-OL MSI2A InSource 0.978 201.196 [M+H-H2O]+ 40 3.03 556996 0.519 1-phenylhex-1-yn-3-ol 1-phenylhex-1-yn-3-ol 582987 PubChem C12H14O HGUIQUVFOYTZNC-UHFFFAOYSA-N CCCC(C#CC1=CC=CC=C1)O 780 0.789 809 957 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives NA Benzene and substituted derivatives 1.36
ADIPIC ACID DIHEXYL ESTER MSI2A InSource 1.348 187.0964 [M+H]+ 20 1.722 18323610 0.986 Dihexyl adipate adipic acid dihexyl ester 8046 PubChem C18H34O4 HHECSPXBQJHZAF-UHFFFAOYSA-N CCCCCCOC(=O)CCCCC(=O)OCCCCCC 721 0.662 925 976 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty acid esters 1.17
(2S)-2-{[(2S)-2-AMINO-1-HYDROXYPROPYLIDENE]AMINO}-4-(C-HYDROXYCARBONIMIDOYL)BUTANOIC ACID MSI2A InSource 12 293.1455 [M+H]+ 20 0.772 746936 1 Alanyl Glutamine (2S)-2-{[(2S)-2-amino-1-hydroxypropylidene]amino}-4-(C-hydroxycarbonimidoyl)butanoic acid DB11876 DrugBank C8H15N3O4 HJCMDXDYPOUFDY-WHFBIAKZSA-N [H][C@@](C)(N)C(O)=N[C@@]([H])(CCC(O)=N)C(O)=O 493 0.731 857 868 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Peptides 12.79
(2E,6E,11E)-18-[2,6-BIS(OXIDANYLIDENE)PIPERIDIN-4-YL]-8-METHOXY-10,12,14-TRIMETHYL-9,13-BIS(OXIDANYL)-15-OXIDANYLIDENE-OCTADECA-2,6,11-TRIENOIC ACID MSI2A InSource 3.332 250.1799 [M+H-C12H23NO5]+ 40 3.087 863836 0.981 (2E,6E,11E)-18-(2,6-Dioxopiperidin-4-YL)-9,13-dihydroxy-8-methoxy-10,12,14-trimethyl-15-oxooctadeca-2,6,11-trienoic acid (2E,6E,11E)-18-[2,6-bis(oxidanylidene)piperidin-4-yl]-8-methoxy-10,12,14-trimethyl-9,13-bis(oxidanyl)-15-oxidanylidene-octadeca-2,6,11-trienoic acid 9849125 PubChem C27H41NO8 HJCZOTBHYAPUHT-XHOLQODBSA-N CC(/C=C(C)/C(C(C)C(=O)CCCC1CC(=O)NC(=O)C1)O)C(C(/C=C/CC/C=C/C(=O)O)OC)O 799 0.817 858 920 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives 3.24
2,4-DITERT-BUTYL-6-[(DIMETHYLAMINO)METHYL]PHENOL MSI2A Regular 2.078 264.2321 [M+H]+ 20 0.075 7322119 0.971 2,4-Di-tert-butyl-6-dimethylaminomethyl-phenol 2,4-ditert-butyl-6-[(dimethylamino)methyl]phenol 224533 PubChem C17H29NO HKFRBBJLBRGTLM-UHFFFAOYSA-N CC(C)(C)C1=CC(=C(C(=C1)C(C)(C)C)O)CN(C)C 610 0.876 999 999 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenylpropanes Phenylpropanes 3.06
8-HYDROXY-2,10,10-TRIMETHYL-TRICYCLO[6.3.0.01,5]UNDEC-6-ENE-6-CARBOXYLIC ACID MSI2A Regular 1.125 233.1533 [M+H-H2O]+ 40 3.178 163393 0.792 8-Hydroxy-2,10,10-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carboxylic acid 8-hydroxy-2,10,10-trimethyl-tricyclo[6.3.0.01,5]undec-6-ene-6-carboxylic acid 128963627 PubChem C15H22O3 HVBQZYOWNDKXFI-UHFFFAOYSA-N CC1CCC2C13CC(CC3(C=C2C(=O)O)O)(C)C 644 0.681 757 903 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Triquinane sesquiterpenoids 1.67
2-BENZYLMALONIC ACID DIETHYL ESTER MSI2A InSource 1.412 189.1022 [M+H]+ 40 2.221 83544 0.81 Diethyl benzylmalonate 2-benzylmalonic acid diethyl ester 69090 PubChem C14H18O4 ICZLTZWATFXDLP-UHFFFAOYSA-N CCOC(=O)C(CC1=CC=CC=C1)C(=O)OCC 677 0.67 763 970 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty acid esters 1.12
CAR(4:0(3ME)) MSI2A Regular 5.022 246.1699 [M+H]+ 40 1.089 587264 0.95 isovaleryl-L-carnitine (3R)-3-[(3-methylbutanoyl)oxy]-4-(trimethylazaniumyl)butanoate CAR(4:0(3Me)) LMFA07070077 LipidMaps C12H23NO4 IGQBPDJNUXPEMT-SNVBAGLBSA-N [N+](C[C@@H](CC([O-])=O)OC(CC(C)C)=O)(C)(C)C 563 0.775 913 973 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Acyl carnitines 4.82
N,N-BIS(PHENYLMETHYL)-N'-PROP-2-ENYLCARBAMIMIDOTHIOIC ACID MSI2A Regular 2.838 198.1274 [M+H-C4H5NS]+ 20 0.825 5667468 0.96 N,N-dibenzyl-N'-prop-2-enylcarbamimidothioic acid N,N-bis(phenylmethyl)-N'-prop-2-enylcarbamimidothioic acid 306171 PubChem C18H20N2S IPNYWESNDBXTQP-UHFFFAOYSA-N C=CCN=C(N(CC1=CC=CC=C1)CC2=CC=CC=C2)S 803 0.959 985 999 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzene and substituted derivatives 2.44
4-AMINO-2-METHYL-BENZAMIDE MSI2A InSource 2.614 210.1107 [M+H-NH3]+ 80 2.804 627578 0.737 4-Amino-2-methylbenzamide 4-amino-2-methyl-benzamide 23068206 PubChem C8H10N2O IYQCSEZUPXDMGS-UHFFFAOYSA-N CC1=C(C=CC(=C1)N)C(=O)N 685 0.719 753 816 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Aminobenzoic acids and derivatives 2.86
1-(BUTYLAMINO)-3-PHENOXY-PROPAN-2-OL MSI2A Regular 3.482 206.1538 [M+H-H2O]+ 40 2.3 360381 0.738 1-(Butylamino)-3-phenoxypropan-2-ol 1-(butylamino)-3-phenoxy-propan-2-ol 137867 PubChem C13H21NO2 JCLZQRQJFXFGGK-UHFFFAOYSA-N CCCCNCC(COC1=CC=CC=C1)O 841 0.698 874 958 NIST20 HighRes MSMS Organic compounds Benzenoids Phenol ethers Phenol ethers 3.49
(3Z)-HEX-3-EN-1-YL (2E)-2-METHYLBUT-2-ENOATE MSI2A InSource 1.197 187.0963 [M+H-C6H10]+ 40 0.766 1070633 1 cis-3-Hexenyl tiglate (3Z)-hex-3-en-1-yl (2E)-2-methylbut-2-enoate HMDB0038279 HMDB C11H18O2 JNWQKXUWZWKUAY-JQEGGOPCSA-N CCC=C/CCOC(=O)C(C)=CC 322 0.693 901 999 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty acid esters 1.18
N-(4-METHOXY-2-NITRO-PHENYL)ISONICOTINAMIDE MSI2A InSource 1.617 124.0582 [M+H-C7H6N2O2]+ 80 2.127 3071035 0.856 N-(4-Methoxy-2-nitrophenyl)pyridine-4-carboxamide N-(4-methoxy-2-nitro-phenyl)isonicotinamide 2789565 PubChem C13H11N3O4 JOVGZSBPOPXXFG-UHFFFAOYSA-N COC1=CC(=C(C=C1)NC(=O)C2=CC=NC=C2)[N+](=O)[O-] 684 0.667 699 708 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Anilides Aromatic anilides 1.8
N-ACETYLORNITHINE MSI2A Regular 11.261 175.1075 [M+H]+ 20 1.665 368845 0.842 N-Acetylornithine (2S)-5-amino-2-acetamidopentanoic acid N-Acetylornithine HMDB0003357 HMDB C7H14N2O3 JRLGPAXAGHMNOL-LURJTMIESA-N CC(=O)N[C@@H](CCCN)C(O)=O 637 0.756 796 829 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N-acyl-L-alpha-amino acids 12.06
4-(4-BROMOPHENYL)-2,5-DIMETHYL-THIAZOLE MSI2A InSource 1.021 163.0574 [M+H]+ 40 2.622 408013 0.502 4-(4-Bromophenyl)-2,5-dimethylthiazole 4-(4-bromophenyl)-2,5-dimethyl-thiazole 4320274 PubChem C11H10BrNS JSTYHWXLJQUUID-UHFFFAOYSA-N CC1=C(N=C(S1)C)C2=CC=C(C=C2)Br 667 0.687 811 858 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Azoles Thiazoles 2,4,5-trisubstituted thiazoles 1.47
(4S,5R,6R,7S,8R)-4,6,7,8,9-PENTAHYDROXY-5-[(1-HYDROXYETHYLIDENE)AMINO]-2-OXONONANOIC ACID MSI2A Regular 13.005 310.1135 [M+H]+ 20 3.42 1077336 0.984 Aceneuramic acid (4S,5R,6R,7S,8R)-4,6,7,8,9-pentahydroxy-5-[(1-hydroxyethylidene)amino]-2-oxononanoic acid DB11797 DrugBank C11H19NO9 KBGAYAKRZNYFFG-BOHATCBPSA-N [H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(N=C(C)O)[C@@]([H])(O)CC(=O)C(O)=O 829 0.756 862 989 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Sugar acids and derivatives 13.28
EDETIC ACID MSI2A Regular 13.474 293.0984 [M+H]+ 20 0.902 1001085 0.969 Edetic Acid 2-({2-[bis(carboxymethyl)amino]ethyl}(carboxymethyl)amino)acetic acid Edetic Acid HMDB0015109 HMDB C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O 632 0.904 942 988 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Tetracarboxylic acids and derivatives 13.46
5-DIPHENYLPHOSPHORYLVALERIC ACID MSI2A InSource 1.382 382.1566 [M+H]+ 40 2.858 149132 0.958 5-(Diphenylphosphinyl)pentanoic acid 5-diphenylphosphorylvaleric acid 10380172 PubChem C17H19O3P KIGXMYYGQYMICF-UHFFFAOYSA-N C1=CC=C(C=C1)P(=O)(CCCCC(=O)O)C2=CC=CC=C2 683 0.68 774 894 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenylphosphines and derivatives Phenylphosphines and derivatives 1.54
2,3,4,5-TETRAHYDRO-1-BENZOXEPIN-3-ONE MSI2A InSource 1.261 252.1593 [M+H]+ 40 2.585 96597 0.954 4,5-Dihydro-1-benzoxepin-3(2H)-one 2,3,4,5-tetrahydro-1-benzoxepin-3-one HMDB0029714 HMDB C10H10O2 KKXKJOBVUSXAFR-UHFFFAOYSA-N O=C1CCC2=CC=CC=C2OC1 740 0.662 772 938 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Benzoxepines NA Benzoxepines 1.59
N-METHYLISOLEUCINE MSI2A InSource 8.098 146.1732 [M+H]+ 20 2.276 101600 0.387 N-methylisoleucine N-methylisoleucine CHEBI:64350 ChEBI C7H15NO2 KSPIYJQBLVDRRI-UHFFFAOYSA-N CCC(C)C(NC)C(O)=O 306 0.673 622 794 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Isoleucine and derivatives 7.17
HORDENINE MSI2A Regular 3.787 166.1225 [M+H]+ 40 2.254 639693 0.875 Hordenine 4-[2-(dimethylamino)ethyl]phenol Hordenine HMDB0004366 HMDB C10H15NO KUBCEEMXQZUPDQ-UHFFFAOYSA-N CN(C)CCC1=CC=C(O)C=C1 711 0.718 773 954 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenethylamines Phenethylamines 3.54
2,6-DITERT-BUTYL-4-(MORPHOLINOMETHYL)PHENOL MSI2A Regular 2.075 219.1744 [M+H-C4H9NO]+ 40 3.15 2466609 0.971 2,6-Bis(tert-butyl)-4-(4-morpholinylmethyl)phenol 2,6-ditert-butyl-4-(morpholinomethyl)phenol 76014 PubChem C19H31NO2 KWGUJRCPGGSTKB-UHFFFAOYSA-N CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CN2CCOCC2 978 0.892 980 988 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenylpropanes Phenylpropanes 3.03
PPG.3 MSI2A Regular 1.138 193.1433 [M+H]+ 20 0.922 828992 0.93 PPG.3 32611 PubChem C9H20O4 LCZVSXRMYJUNFX-UHFFFAOYSA-N CC(CO)OCC(C)OCC(C)O 323 0.761 622 999 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Alcohols and polyols Secondary alcohols 2.04
2-HYDROXYQUINOLINE MSI2A Regular 1.404 146.0597 [M+H]+ 80 2.722 442714 0.943 2-HYDROXYQUINOLINE 1H-QUINOLIN-2-ONE 2-hydroxyquinoline 6038 PubChem C9H7NO LISFMEBWQUVKPJ-UHFFFAOYSA-N C1=CC=C2C(=C1)C=CC(=O)N2 904 0.849 926 960 NIST17 MSMS Organic compounds Organoheterocyclic compounds Quinolines and derivatives Quinolones and derivatives Hydroquinolones 1.77
2-(2-ETHYLPHENYL)ACETONITRILE MSI2A Regular 0.962 119.0854 [M+H-HCN]+ 40 2.576 68517 0.905 2-(2-Ethylphenyl)acetonitrile 2-(2-ethylphenyl)acetonitrile 15112857 PubChem C10H11N LLLAUEJCYCBLPM-UHFFFAOYSA-N CCC1=CC=CC=C1CC#N 499 0.661 717 885 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzyl cyanides Benzyl cyanides 1.8
2-DIPHENYLPHOSPHORYLHYDROQUINONE MSI2A InSource 1.08 259.0882 [M+H-C6H6O2]+ 40 2.404 2063259 0.971 2,5-Dihydroxyphenyl(diphenyl)phosphine Oxide 2-diphenylphosphorylhydroquinone 2783495 PubChem C18H15O3P LLOXZCFOAUCDAE-UHFFFAOYSA-N C1=CC=C(C=C1)P(=O)(C2=CC=CC=C2)C3=C(C=CC(=C3)O)O 942 0.859 954 978 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenylphosphines and derivatives Phenylphosphines and derivatives 1.21
INDAN-2-YLAMINE MSI2A InSource 3.536 353.0397 [M+H]+ 40 2.111 320442 0.99 2-Aminoindan indan-2-ylamine 76310 PubChem C9H11N LMHHFZAXSANGGM-UHFFFAOYSA-N C1C(CC2=CC=CC=C21)N 756 0.715 895 984 NIST17 MSMS Organic compounds Benzenoids Indanes NA Indanes 3.22
(3R)-3-[(2-METHYLPROPANOYL)OXY]-4-(TRIMETHYLAZANIUMYL)BUTANOATE MSI2A Regular 5.643 232.1543 [M+H]+ 40 1.134 887532 0.988 Isobutyryl-L-carnitine (3R)-3-[(2-methylpropanoyl)oxy]-4-(trimethylazaniumyl)butanoate HMDB0000736 HMDB C11H21NO4 LRCNOZRCYBNMEP-SECBINFHSA-N CC(C)C(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C 616 0.772 932 982 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Acyl carnitines 5.51
ACETIC ACID (5',7,9,13-TETRAMETHYLSPIRO[5-OXAPENTACYCLO[10.8.0.02,9.04,8.013,18]EICOSANE-6,2'-TETRAHYDROPYRAN]-16-YL) ESTER MSI2A InSource 0.966 253.1618 [M+H]+ 40 3.472 5658136 0.805 Neotigogenin acetate acetic acid (5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]eicosane-6,2'-tetrahydropyran]-16-yl) ester 313012 PubChem C29H46O4 LVRAKYNQYKVPIK-UHFFFAOYSA-N CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC(=O)C)C)C)C)OC1 885 0.823 898 975 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids 1.76
2-[2-[2-[2-[2-[2-[2-[2-[2-(2-OXIDANYLPROPOXY)PROPOXY]PROPOXY]PROPOXY]PROPOXY]PROPOXY]PROPOXY]PROPOXY]PROPOXY]PROPAN-1-OL MSI2A InSource 1.054 309.2266 [M+H]+ 20 1.249 925330 0.906 PPG.10 2-[2-[2-[2-[2-[2-[2-[2-[2-(2-oxidanylpropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propan-1-ol 87390959 PubChem C30H62O11 MCVKSYYBBHNAFN-UHFFFAOYSA-N CC(CO)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)O 595 0.736 834 872 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Alcohols and polyols Secondary alcohols 1.38
N-(1-ADAMANTYL)-1-AMYL-INDOLE-3-CARBOXAMIDE MSI2A InSource 1.297 393.1906 [M+H-C14H18N2O]+ 40 2.912 1029422 0.809 APICA N-(1-adamantyl)-1-amyl-indole-3-carboxamide 71308155 PubChem C24H32N2O MDJYHWLDDJBTMX-UHFFFAOYSA-N CCCCCN1C=C(C2=CC=CC=C21)C(=O)NC34CC5CC(C3)CC(C5)C4 748 0.7 783 974 NIST17 MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Indolecarboxylic acids and derivatives Indolecarboxamides and derivatives 1.52
2,6-DIMETHYL-4-(METHYLTHIO)PHENOL MSI2A Regular 1.06 121.0644 [M+H-CH4S]+ 20 1.132 1727028 0.91 Phenol, 2,6-dimethyl-4-(methylthio)- 2,6-dimethyl-4-(methylthio)phenol 291784 PubChem C9H12OS MGOOYXDTXUPBTC-UHFFFAOYSA-N CC1=CC(=CC(=C1O)C)SC 837 0.914 875 896 NIST20 HighRes MSMS Organic compounds Benzenoids Phenols Cresols Ortho cresols 1.22
3,6,9,12,15-PENTAOXATRICOSAN-1-OL MSI2A InSource 1.548 240.1521 [M+H-C8H16]+ 20 1.955 1555564 0.744 3,6,9,12,15-PENTAOXATRICOSAN-1-OL 3,6,9,12,15-pentaoxatricosan-1-ol DB08249 DrugBank C18H38O6 MJELOWOAIAAUJT-UHFFFAOYSA-N CCCCCCCCOCCOCCOCCOCCOCCO 709 0.789 798 843 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Ethers Polyethylene glycols 1.44
2-[3-(LAUROYLAMINO)PROPYL-DIMETHYL-AMMONIO]ACETATE MSI2A Regular 4.505 343.2958 [M+H]+ 20 0.196 394586 1 Cocamidopropyl betaine 2-[3-(lauroylamino)propyl-dimethyl-ammonio]acetate 20280 PubChem C19H38N2O3 MRUAUOIMASANKQ-UHFFFAOYSA-N CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)[O-] 389 0.749 898 905 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 3.89
1-(4-PIPERIDYL)ETHANOL MSI2A Regular 3.747 112.1119 [M+H-H2O]+ 40 2.81 128751 0.905 1-(4-Piperidyl)ethanol 1-(4-piperidyl)ethanol 338321 PubChem C7H15NO NDJKRLGXVKYIGQ-UHFFFAOYSA-N CC(C1CCNCC1)O 725 0.665 760 845 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Piperidines Piperidines 4.62
CYCLOHEXYL-(2-NITROPHENYL)AMINE MSI2A Regular 1.673 139.0498 [M+H-C6H10]+ 20 0.553 1829789 0.755 N-cyclohexyl-2-nitroaniline cyclohexyl-(2-nitrophenyl)amine 3101179 PubChem C12H16N2O2 NENZSHGMDIEWOH-UHFFFAOYSA-N C1CCC(CC1)NC2=CC=CC=C2[N+](=O)[O-] 552 0.807 970 991 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Nitrobenzenes Nitrobenzenes 1.68
2-CHLORO-1-PHENOTHIAZIN-10-YL-PROPAN-1-ONE MSI2A InSource 1.28 216.0476 [M+H]+ 40 2.302 229538 0.767 2-Chloro-1-(10H-phenothiazin-10-yl)propan-1-one 2-chloro-1-phenothiazin-10-yl-propan-1-one 352185 PubChem C15H12ClNOS NFDHJLPQTVVBOU-UHFFFAOYSA-N CC(C(=O)N1C2=CC=CC=C2SC3=CC=CC=C31)Cl 661 0.667 857 946 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Benzothiazines Phenothiazines Phenothiazines 1.65
(Z)-2-OCTYLPENT-2-ENEDIOIC ACID MSI2A InSource 1.26 252.1592 [M+H-2H2O]+ 40 2.971 358601 0.95 (Z)-2-Octylpent-2-enedioic acid (Z)-2-octylpent-2-enedioic acid 71694435 PubChem C13H22O4 NIXDINZDFZJZHG-LUAWRHEFSA-N CCCCCCCC/C(=C/CC(=O)O)/C(=O)O 693 0.68 779 911 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 1.83
ACETIC ACID [(1S,3R)-1-[(2R)-3,3-DIMETHYLOXIRAN-2-YL]-3-[(5R,8S,9S,10S,11S,14R)-11-HYDROXY-3-KETO-4,4,8,10,14-PENTAMETHYL-1,2,5,6,7,9,11,12,15,16-DECAHYDROCYCLOPENTA[A]PHENANTHREN-17-YL]BUTYL] ESTER MSI2A InSource 1.003 269.1564 [M+H]+ 20 4.112 2163575 0.754 Alisol B 23-acetate acetic acid [(1S,3R)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-[(5R,8S,9S,10S,11S,14R)-11-hydroxy-3-keto-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]butyl] ester 14036811 PubChem C32H50O5 NLOAQXKIIGTTRE-JSWHPQHOSA-N C[C@H](C[C@@H]([C@@H]1C(O1)(C)C)OC(=O)C)C2=C3C[C@@H]([C@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@@]4([C@]3(CC2)C)C)(C)C)C)O 641 0.66 692 875 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids 1.89
3-DIPHENYLPHOSPHORYLPROPIONIC ACID MSI2A InSource 0.993 377.1662 [M+H-H2O]+ 40 3.282 720152 0.889 3-(Diphenylphosphoryl)propanoic acid 3-diphenylphosphorylpropionic acid 422589 PubChem C15H15O3P NMRMJFIEYIWRLJ-UHFFFAOYSA-N C1=CC=C(C=C1)P(=O)(CCC(=O)O)C2=CC=CC=C2 689 0.652 756 899 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenylphosphines and derivatives Phenylphosphines and derivatives 1.64
2-(DIBENZYLCARBAMOYL)BENZOIC ACID MSI2A Regular 2.764 198.1277 [M+H-C8H4O3]+ 20 0.836 15506245 0.968 2-(Dibenzylcarbamoyl)benzoic acid 2-(dibenzylcarbamoyl)benzoic acid 272861 PubChem C22H19NO3 NVRSHPQVYMJOAW-UHFFFAOYSA-N C1=CC=C(C=C1)CN(CC2=CC=CC=C2)C(=O)C3=CC=CC=C3C(=O)O 857 0.965 980 986 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Benzamides 1.77
(2R,3R,5S)-2-(6-AMINO-9H-PURIN-9-YL)-5-(HYDROXYMETHYL)OXOLAN-3-OL MSI2A InSource 4.434 269.1073 [M+NH4]+ 20 1.073 909561 0.925 Cordycepin (2R,3R,5S)-2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-ol DB12156 DrugBank C10H13N5O3 OFEZSBMBBKLLBJ-BAJZRUMYSA-N [H][C@@]1(CO)C[C@@]([H])(O)[C@@]([H])(O1)N1C=NC2=C(N)N=CN=C12 465 0.717 805 809 MONA Organic compounds Nucleosides, nucleotides, and analogues Purine nucleosides Purine 3'-deoxyribonucleosides Purine 3'-deoxyribonucleosides 5.43
4-({[1-(2-AMINOPHENYL)-3-METHYLBUTYL]-C-HYDROXYCARBONIMIDOYL}METHYL)-2-ETHOXYBENZOIC ACID MSI2A InSource 2.53 209.1072 [M+H]+ 80 2.229 343805 0.892 repaglinide aromatic amine 4-({[1-(2-aminophenyl)-3-methylbutyl]-C-hydroxycarbonimidoyl}methyl)-2-ethoxybenzoic acid HMDB0061005 HMDB C22H28N2O4 OSCVKZCOJUTUFD-UHFFFAOYSA-N CCOC1=C(C=CC(CC(O)=NC(CC(C)C)C2=CC=CC=C2N)=C1)C(O)=O 849 0.704 889 937 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenylacetamides Phenylacetamides 2.82
SPHINGANINE MSI2A InSource 3.411 112.1119 [M+H-2H2O]+ 40 3.038 290696 0.884 Sphinganine (2S,3R)-2-aminooctadecane-1,3-diol Sphinganine HMDB0000269 HMDB C18H39NO2 OTKJDMGTUTTYMP-ZWKOTPCHSA-N CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO 789 0.752 836 915 NIST17 MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines 1,2-aminoalcohols 3.58
(2-METHYL-3,4-DIHYDRO-1H-ISOQUINOLIN-5-YL)AMINE MSI2A Regular 3.151 163.1229 [M+H]+ 40 2.718 100270 0.585 2-Methyl-1,2,3,4-tetrahydroisoquinolin-5-amine (2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)amine 14171269 PubChem C10H14N2 OXWNTTVDTPIYRD-UHFFFAOYSA-N CN1CCC2=C(C1)C=CC=C2N 560 0.689 771 860 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Aminoquinolines and derivatives 3.98
[7,7,12,16-TETRAMETHYL-15-(6-METHYLHEPT-5-EN-2-YL)-6-PENTACYCLO[9.7.0.01,3.03,8.012,16]OCTADECANYL] ETHANOATE MSI2A InSource 0.973 255.1776 [M+Na]+ 40 3.003 1263091 0.715 9,19-Cyclo-9.beta.-lanost-24-en-3.beta.-ol, acetate [7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] ethanoate 518616 PubChem C32H52O2 PQNTWKDHNSWVPU-UHFFFAOYSA-N CC(CCC=C(C)C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)OC(=O)C)C)C 855 0.785 860 945 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Cycloartanols and derivatives Cycloartanols and derivatives 1.81
(3S,4AR,6AR,6BS,8AS,12AS,14AR,14BR)-8A-(HYDROXYMETHYL)-4,4,6A,6B,11,11,14B-HEPTAMETHYL-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,14,14A,14B-ICOSAHYDROPICEN-3-OL MSI2A InSource 1.008 253.1619 [M+H]+ 20 3.19 7749776 0.809 Erythrodiol (3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-ol HMDB0002360 HMDB C30H50O2 PSZDOEIIIJFCFE-OSQDELBUSA-N [H][C@@]12CC(C)(C)CC[C@]1(CO)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C 741 0.666 776 881 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids 1.34
CATHINONE MSI2A InSource 3.28 163.1229 [M+H]+ 40 2.765 105384 0.689 Cathinone (2S)-2-amino-1-phenylpropan-1-one Cathinone DB01560 DrugBank C9H11NO PUAQLLVFLMYYJJ-ZETCQYMHSA-N C[C@H](N)C(=O)C1=CC=CC=C1 615 0.66 758 891 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Alkyl-phenylketones 4.05
L-METHIONINE S-OXIDE MSI2A Regular 11.921 166.0529 [M+H]+ 20 2.162 130633 0.66 L-methionine S-oxide L-methionine S-oxide CHEBI:17016 ChEBI C5H11NO3S QEFRNWWLZKMPFJ-YGVKFDHGSA-N CS(=O)CC[C@H](N)C(O)=O 750 0.806 874 972 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues L-alpha-amino acids 12.03
(E)-3-PHENYLACRYLIC ACID (10-HYDROXY-9-ISOPROPYL-1,6-DIMETHYL-5,12-DIOXATRICYCLO[9.1.0.04,6]DODECAN-8-YL) ESTER MSI2A Regular 0.989 217.1587 [M+H-C9H12O4]+ 40 3.249 422742 0.867 (10-Hydroxy-1,6-dimethyl-9-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-8-yl) (E)-3-phenylprop-2-enoate (E)-3-phenylacrylic acid (10-hydroxy-9-isopropyl-1,6-dimethyl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-8-yl) ester 14155777 PubChem C24H32O5 QFWCWMZSCXWBAK-ZHACJKMWSA-N CC(C)C1C(CC2(C(O2)CCC3(C(C1O)O3)C)C)OC(=O)/C=C/C4=CC=CC=C4 783 0.782 861 923 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Germacrane sesquiterpenoids 0.86
(3R,5R,8R,9S,10S,13S,14S,17S)-10,13,17-TRIMETHYL-1,2,3,4,5,6,7,8,9,11,12,14,15,16-TETRADECAHYDROCYCLOPENTA[A]PHENANTHRENE-3,17-DIOL MSI2A InSource 1.098 271.1151 [M+H-H2O]+ 40 2.832 89819 0.862 UNII-I2617LFT4V (3R,5R,8R,9S,10S,13S,14S,17S)-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol 6454814 PubChem C20H34O2 QGKQXZFZOIQFBI-BJOXDUDZSA-N C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C)O)C)O 616 0.707 731 902 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Androgens and derivatives 1.05
6-AMINO-1-BENZYL-PYRIMIDINE-2,4-QUINONE MSI2A InSource 2.596 163.1229 [M+H]+ 40 0.916 868561 0.974 6-Amino-1-benzyluracil 6-amino-1-benzyl-pyrimidine-2,4-quinone 250746 PubChem C11H11N3O2 QMKJOZVQZBJSEC-UHFFFAOYSA-N C1=CC=C(C=C1)CN2C(=CC(=O)NC2=O)N 427 0.765 976 986 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Diazines Pyrimidines and pyrimidine derivatives Pyrimidones 2.35
2-(ETHYLAMINO)-1-PHENYL-PENTAN-1-ONE MSI2A InSource 2.534 163.1228 [M+H]+ 40 2.421 147324 0.74 2-(Ethylamino)-1-phenyl-1-pentanone 2-(ethylamino)-1-phenyl-pentan-1-one 205593 PubChem C13H19NO QQAHEGDXEXIQPR-UHFFFAOYSA-N CCCC(C(=O)C1=CC=CC=C1)NCC 684 0.685 794 906 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Alkyl-phenylketones 3.46
NICOFIBRATE MSI2A InSource 2.271 96.0443 [M+H-C10H11ClO2]+ 40 1.635 254131 0.916 nicofibrate CHEBI:135299 ChEBI C16H16ClNO3 RARQHAFNGNPQCZ-UHFFFAOYSA-N O(C(C(OCC=1C=CC=NC1)=O)(C)C)C2=CC=C(C=C2)Cl 564 0.761 839 930 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenoxyacetic acid derivatives Phenoxyacetic acid derivatives 1.54
METHYL(1-PHENYLETHYL)AMINE MSI2A InSource 2.63 176.1433 [M+H]+ 40 2.039 338405 0.962 N-Methyl-1-phenylethanamine methyl(1-phenylethyl)amine 577403 PubChem C9H13N RCSSHZGQHHEHPZ-UHFFFAOYSA-N CC(C1=CC=CC=C1)NC 915 0.796 932 984 NIST17 MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines Aralkylamines 3.61
SKF 91581 MSI2A InSource 1.791 125.1071 [M+H-CH5N]+ 40 2.422 264756 0.832 SK&F 91581 CHEBI:8987 ChEBI C8H14N4S RGIDMSNTKAZSFO-UHFFFAOYSA-N CNC(=S)NCCCc1c[nH]cn1 790 0.69 849 892 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Azoles Imidazoles Imidazoles 2.59
3-CHLORO-5,5-DIKETO-6-METHYL-BENZO[C][2,1]BENZOTHIAZEPIN-11-ONE MSI2A Regular 1.234 106.0649 [M+H-C7H3ClO3S]+ 40 1.48 63242 0.776 3-Chloro-6-methyl-dibenzo[C,F][1,2]thiazepin-11(6H)-one 5,5-dioxide 3-chloro-5,5-diketo-6-methyl-benzo[c][2,1]benzothiazepin-11-one 14950938 PubChem C14H10ClNO3S RGOFXWXKWORKIP-UHFFFAOYSA-N CN1C2=CC=CC=C2C(=O)C3=C(S1(=O)=O)C=C(C=C3)Cl 600 0.664 831 996 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Ketones 1.46
TRIPHENYLPHOSPHINE MSI2A InSource 1.274 247.0882 [M+H]+ 40 1.717 4272851 0.995 TRIPHENYLPHOSPHINE triphenylphosphine 11776 PubChem C18H15P RIOQSEWOXXDEQQ-UHFFFAOYSA-N C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3 857 0.773 943 976 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenylphosphines and derivatives Phenylphosphines and derivatives 0.95
(1R,3AR,8S,8AS)-1-ISOPROPYL-3A,6-DIMETHYL-2,3,4,7,8,8A-HEXAHYDROAZULENE-1,8-DIOL MSI2A Regular 1.09 203.1792 [M+H-2H2O]+ 40 3.064 287936 0.659 Jaeschkeanadiol (1R,3aR,8S,8aS)-1-isopropyl-3a,6-dimethyl-2,3,4,7,8,8a-hexahydroazulene-1,8-diol 10125228 PubChem C15H26O2 SUAPQGLGNKUSLY-LJISPDSOSA-N CC1=CC[C@]2(CC[C@]([C@@H]2[C@H](C1)O)(C(C)C)O)C 779 0.734 825 961 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids 1.05
TERT-BUTYL 2-OXOPIPERIDINE-1-CARBOXYLATE MSI2A Regular 1.462 100.0754 [M+H-C5H8O2]+ 80 1.854 751313 0.967 N-(tert-butoxycarbonyl)piperidin-2-one tert-butyl 2-oxopiperidine-1-carboxylate CHEBI:59556 ChEBI C10H17NO3 ULMHMJAEGZPQRY-UHFFFAOYSA-N CC(C)(C)OC(=O)N1CCCCC1=O 643 0.792 789 881 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Piperidines Piperidinecarboxylic acids and derivatives Piperidinecarboxylic acids 1.45
2-(2,6-DIMETHYLMORPHOLINO)ETHANOL MSI2A InSource 3.954 192.1593 [M+H-H2O]+ 40 2.872 308567 0.959 2-(2,6-Dimethyl-4-morpholinyl)ethanol 2-(2,6-dimethylmorpholino)ethanol 340704 PubChem C8H17NO2 VAFPVCCEXLHAGE-UHFFFAOYSA-N CC1CN(CC(O1)C)CCO 588 0.657 725 878 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Oxazinanes Morpholines Morpholines 4.17
(2S,3S,4S,5R,6R)-3,4,5-TRIHYDROXY-6-[[(3S,5S,8R,9S,10S,13S,14S)-17-KETO-10,13-DIMETHYL-1,2,3,4,5,6,7,8,9,11,12,14,15,16-TETRADECAHYDROCYCLOPENTA[A]PHENANTHREN-3-YL]OXY]TETRAHYDROPYRAN-2-CARBOXYLIC ACID MSI2A InSource 3.172 221.1728 [M+Na]+ 40 3.107 205724 0.858 Epiandrosterone Glucuronide (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,5S,8R,9S,10S,13S,14S)-17-keto-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]tetrahydropyran-2-carboxylic acid 10298641 PubChem C25H38O8 VFUIRAVTUVCQTF-PALHZPRPSA-N C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O 641 0.664 752 847 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Steroid glucuronide conjugates 3.75
1-DIPHENYLPHOSPHORYLCYCLOBUTANECARBOXYLIC ACID MSI2A InSource 1.629 481.2613 [M+H]+ 40 3.034 1857194 0.995 1-(Diphenylphosphoryl)cyclobutanecarboxylic acid 1-diphenylphosphorylcyclobutanecarboxylic acid 796963 PubChem C17H17O3P VLYPGJRSJFKNHX-UHFFFAOYSA-N C1CC(C1)(C(=O)O)P(=O)(C2=CC=CC=C2)C3=CC=CC=C3 638 0.678 774 850 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenylphosphines and derivatives Phenylphosphines and derivatives 1.51
CAR(6:0) MSI2A Regular 4.546 260.1856 [M+H]+ 40 1.168 230665 0.981 L-Hexanoylcarnitine (3R)-3-(hexanoyloxy)-4-(trimethylazaniumyl)butanoate CAR(6:0) HMDB0000756 HMDB C13H25NO4 VVPRQWTYSNDTEA-LLVKDONJSA-N CCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C 598 0.716 914 959 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Acyl carnitines 3.94
ACEXAMIC ACID MSI2A Regular 1.281 114.0911 [M+H-C2H4O2]+ 80 1.919 696980 0.956 acexamic acid CHEBI:134808 ChEBI C8H15NO3 WDSCBUNMANHPFH-UHFFFAOYSA-N C(CC(O)=O)CCCNC(C)=O 549 0.728 795 817 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 2.03
5-(2-AMINOETHYL)-2-METHOXYPHENOL MSI2A Regular 5.095 151.0753 [M+H-NH3]+ 40 2.181 343252 0.83 4-Methoxytyramine 5-(2-aminoethyl)-2-methoxyphenol HMDB0012162 HMDB C9H13NO2 WJXQFVMTIGJBFX-UHFFFAOYSA-N COC1=C(O)C=C(CCN)C=C1 883 0.798 928 966 NIST20 HighRes MSMS Organic compounds Benzenoids Phenols Methoxyphenols Methoxyphenols 5.15
4-[ACETYL(METHYL)AMINO]BENZOIC ACID MSI2A Regular 2.064 152.0705 [M+H-C2H2O]+ 40 2.375 361063 0.891 4-[Acetyl(methyl)amino]benzoic acid 4-[acetyl(methyl)amino]benzoic acid 283471 PubChem C10H11NO3 WPHGIIWEXHFKHI-UHFFFAOYSA-N CC(=O)N(C)C1=CC=C(C=C1)C(=O)O 541 0.669 752 774 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Acylaminobenzoic acid and derivatives 2.33
TRIS(2-BUTOXYETHYL) PHOSPHATE MSI2A Regular 0.915 399.2504 [M+H]+ 20 1.599 3987295 0.998 tris(2-butoxyethyl) phosphate tris(2-butoxyethyl) phosphate CHEBI:35038 ChEBI C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC 954 0.874 975 987 NIST17 MSMS Organic compounds Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Trialkyl phosphates 1.76
3,4-DIMETHYLBESYLIC ACID MSI2A Regular 1.055 105.0698 [M+H-H2SO3]+ 40 1.833 1783641 0.897 3,4-Dimethylbenzenesulfonic Acid 3,4-dimethylbesylic acid 14756 PubChem C8H10O3S WYCOJIVDCGJKDB-UHFFFAOYSA-N CC1=C(C=C(C=C1)S(=O)(=O)O)C 561 0.839 780 854 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzenesulfonic acids and derivatives p-Methylbenzenesulfonates 1.45
DICYCLOHEXYLAMINE MSI2A Regular 2.854 182.1901 [M+H]+ 40 0.423 846737 0.933 Dicyclohexylamine CHEBI:34694 ChEBI C12H23N XBPCUCUWBYBCDP-UHFFFAOYSA-N C1CCC(CC1)NC1CCCCC1 335 0.706 611 999 NIST17 MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Cyclohexylamines Cyclohexylamines 2.71
(E)-3-[(1R,4S,7R,7AR)-1-HYDROXY-3,7-DIMETHYL-2,4,5,6,7,7A-HEXAHYDRO-1H-INDEN-4-YL]-2-METHYLPROP-2-ENOIC ACID MSI2A InSource 1.577 238.1801 [M+NH4]+ 40 3.03 146365 0.537 Hydroxyvalerenic Acid (E)-3-[(1R,4S,7R,7aR)-1-hydroxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid 6537505 PubChem C15H22O3 XJNQXTISSHEQKD-UNXUOHHUSA-N C[C@@H]1CC[C@H](C2=C(C[C@H]([C@H]12)O)C)/C=C(C)/C(=O)O 612 0.651 740 905 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids 1.5
1-PHENYL-2-(PROPYLAMINO)PENTAN-1-ONE MSI2A InSource 3.016 163.1116 [M+H-H2O]+ 40 3.116 156504 0.609 1-phenyl-2-(propylamino)-1-pentanone 1-phenyl-2-(propylamino)pentan-1-one 131850106 PubChem C14H21NO XRDFYYCTRQFMQB-UHFFFAOYSA-N CCCC(C(=O)C1=CC=CC=C1)NCCC 749 0.684 787 917 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Alkyl-phenylketones 3.42
(9Z,14Z)-12,13,16-TRIHYDROXYOCTADECA-9,14-DIENOIC ACID METHYL ESTER MSI2A Regular 0.994 307.2266 [M+H-2H2O]+ 40 2.933 351871 0.449 Methyl (9Z,14Z)-12,13,16-trihydroxyoctadeca-9,14-dienoate (9Z,14Z)-12,13,16-trihydroxyoctadeca-9,14-dienoic acid methyl ester 129008998 PubChem C19H34O5 XXSLBRVBLXGGQS-VRFDNOBASA-N CCC(/C=CC(C(C/C=CCCCCCCCC(=O)OC)O)O)O 713 0.703 797 878 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives 1.57
TRIPHENYL PHOSPHATE MSI2A InSource 0.865 663.4532 [2M+H]+ 40 2.989 478725 0.982 triphenyl phosphate triphenyl phosphate Triphenyl phosphate CHEBI:35033 ChEBI C18H15O4P XZZNDPSIHUTMOC-UHFFFAOYSA-N O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1 716 0.716 784 956 NIST17 MSMS Organic compounds Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Aryl phosphotriesters 1.08
7-OXABICYCLO[4.1.0]HEPTANE-3-CARBOXYLIC ACID 7-OXABICYCLO[4.1.0]HEPTAN-3-YLMETHYL ESTER MSI2A InSource 1.341 393.1908 [M+H]+ 20 2.092 2555071 0.91 3,4-Epoxycyclohexylmethyl 3,4-epoxycyclohexanecarboxylate 7-oxabicyclo[4.1.0]heptane-3-carboxylic acid 7-oxabicyclo[4.1.0]heptan-3-ylmethyl ester 16949 PubChem C14H20O4 YXALYBMHAYZKAP-UHFFFAOYSA-N C1CC2C(O2)CC1COC(=O)C3CCC4C(C3)O4 503 0.682 719 813 MONA Organic compounds Organoheterocyclic compounds Oxepanes Oxepanes 1.62
1-(2-HYDROXY-4,5-DIMETHYL-PHENYL)ETHANONE MSI2A Regular 0.951 147.0804 [M+H-H2O]+ 40 2.672 1387450 0.881 2'-Hydroxy-4',5'-dimethylacetophenone 1-(2-hydroxy-4,5-dimethyl-phenyl)ethanone 118976 PubChem C10H12O2 YXVSURZEXVMUAM-UHFFFAOYSA-N CC1=CC(=C(C=C1C)O)C(=O)C 820 0.79 897 932 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Ketones 1.2
[1-METHYL-2-(P-TOLYL)ETHYL]AMINE MSI2A Regular 3.072 150.1276 [M+H]+ 40 2.745 123676 0.487 4-Methylamphetamine [1-methyl-2-(p-tolyl)ethyl]amine 199116 PubChem C10H15N ZDHZDWSHLNBTEB-UHFFFAOYSA-N CC1=CC=C(C=C1)CC(C)N 513 0.661 708 900 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenethylamines Amphetamines and derivatives 3.35
2,6-DIAMINO-4-(PIPERIDIN-1-YL)PYRIMIDIN-1-IUM-1-OLATE MSI2A Regular 2.275 210.1348 [M+H]+ 40 2.739 85149 0.403 Minoxidil 2,6-diamino-4-(piperidin-1-yl)pyrimidin-1-ium-1-olate HMDB0014494 HMDB C9H15N5O ZFMITUMMTDLWHR-UHFFFAOYSA-N NC1=CC(=NC(N)=[N+]1[O-])N1CCCCC1 289 0.67 631 764 NIST17 MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines Dialkylarylamines 2.55
(3R,7S,8R,9S,10S,13S,14S,17S)-7,10,13,17-TETRAMETHYL-1,2,3,4,5,6,7,8,9,11,12,14,15,16-TETRADECAHYDROCYCLOPENTA[A]PHENANTHRENE-3,17-DIOL MSI2A InSource 0.976 255.1776 [M+H-H2O]+ 40 2.783 238020 0.58 (3R,7S,8R,9S,10S,13S,14S,17S)-7,10,13,17-tetramethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol 131874227 PubChem C21H36O2 ZWQUPIDNCOVROC-BFNNIBCXSA-N C[C@H]1CC2C[C@@H](CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@]([C@]4(CC3)C)(C)O)C)O 848 0.789 873 958 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Androgens and derivatives 1.09
3-(1H-INDOL-3-YL)-2-(TRIMETHYLAMMONIO)PROPIONATE MSI2B Regular 8.018 188.0705 [M+H-C3H9N]+ 40 2.158 1133162 0.991 DL-Hypaphorine 3-(1H-indol-3-yl)-2-(trimethylammonio)propionate 3861164 PubChem C14H18N2O2 AOHCBEAZXHZMOR-UHFFFAOYSA-N C[N+](C)(C)C(CC1=CNC2=CC=CC=C21)C(=O)[O-] 959 0.882 976 985 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 6.3
N,N-BIS(2-HYDROXYETHYL)DODECANAMIDE MSI2B Regular 12.163 106.0859 [M+H-C12H22O]+ 20 1.538 452950 0.468 Lauroyl diethanolamide N,N-bis(2-hydroxyethyl)dodecanamide HMDB0032358 HMDB C16H33NO3 AOMUHOFOVNGZAN-UHFFFAOYSA-N CCCCCCCCCCCC(=O)N(CCO)CCO 637 0.758 884 998 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty amides N-acyl amines 2.06
1-(2,6-DIMETHYLPHENYL)-3-ETHYL-THIOUREA MSI2B Regular 3.855 122.0962 [M+H-C3H5NS]+ 80 2.751 90100 0.812 1-(2,6-Dimethylphenyl)-3-ethylthiourea 1-(2,6-dimethylphenyl)-3-ethyl-thiourea 2918886 PubChem C11H16N2S AVPJDTSWZGZVEO-UHFFFAOYSA-N CCNC(=S)NC1=C(C=CC=C1C)C 489 0.658 748 890 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives N-phenylthioureas N-phenylthioureas 1.29
5-(2-HYDROXYETHYL)-4-METHYLTHIAZOLE MSI2B Regular 7.166 144.0477 [M+H]+ 40 2.593 264471 0.904 5-(2-Hydroxyethyl)-4-methylthiazole 2-(4-methyl-1,3-thiazol-5-yl)ethan-1-ol 5-(2-Hydroxyethyl)-4-methylthiazole HMDB0032985 HMDB C6H9NOS BKAWJIRCKVUVED-UHFFFAOYSA-N CC1=C(CCO)SC=N1 624 0.697 851 947 NIST17 MSMS Organic compounds Organoheterocyclic compounds Azoles Thiazoles 4,5-disubstituted thiazoles 2.5
2-(O-TOLYL)AZEPANE MSI2B Regular 1.053 105.0698 [M+H-C5H11N]+ 40 1.729 2092027 0.916 2-(2-Methylphenyl)azepane 2-(o-tolyl)azepane 4214352 PubChem C13H19N CIBNCGKWGANWBA-UHFFFAOYSA-N CC1=CC=CC=C1C2CCCCCN2 911 0.918 969 979 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Azepanes Azepanes 2.94
4-AMINO-1-[(2S,4S,5R)-4-HYDROXY-5-METHYLOL-TETRAHYDROFURAN-2-YL]PYRIMIDIN-2-ONE MSI2B Regular 5.972 455.1885 [2M+H]+ 20 0.579 9694124 0.98 AC1LOM7R 4-amino-1-[(2S,4S,5R)-4-hydroxy-5-methylol-tetrahydrofuran-2-yl]pyrimidin-2-one 1223201 PubChem C9H13N3O4 CKTSBUTUHBMZGZ-BBVRLYRLSA-N C1[C@@H]([C@H](O[C@@H]1N2C=CC(=NC2=O)N)CO)O 726 0.723 981 999 NIST17 MSMS Organic compounds Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2'-deoxyribonucleosides Pyrimidine 2'-deoxyribonucleosides 4.43
2-ACETAMIDO-2-DEOXY-D-GALACTITOL MSI2B Regular 7.959 224.1127 [M+H]+ 20 2.777 162685 1 N-acetyl-D-galactosaminitol 2-acetamido-2-deoxy-D-galactitol CHEBI:53480 ChEBI C8H17NO6 DWAICOVNOFPYLS-OSMVPFSASA-N CC(=O)N[C@@H](CO)[C@@H](O)[C@@H](O)[C@H](O)CO 583 0.702 713 827 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Monosaccharides 11.33
VINYLPYRAZINE MSI2B Regular 8.504 115.1225 [M+H]+ 20 1.535 1053718 0.916 Vinylpyrazine FDB011429 FoodDB C6H6N2 DXOHZOPKNFZZAD-UHFFFAOYSA-N C=CC1=NC=CN=C1 602 0.796 906 963 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Diazinanes Piperazines Piperazines 3.61
7-METHYLGUANINE MSI2B Regular 4.938 166.0722 [M+H]+ 80 2.566 419917 0.963 7-Methylguanine 2-amino-7-methyl-6,7-dihydro-3H-purin-6-one 7-Methylguanine HMDB0000897 HMDB C6H7N5O FZWGECJQACGGTI-UHFFFAOYSA-N CN1C=NC2=C1C(=O)N=C(N)N2 696 0.793 809 936 MONA Organic compounds Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Hypoxanthines 2.9
(4-METHYL-2,3,4,5-TETRAHYDROPYRIDIN-6-YL)AMINE MSI2B Regular 7.526 113.1069 [M+H]+ 20 1.444 1521067 0.684 CHEMBL6808 (4-methyl-2,3,4,5-tetrahydropyridin-6-yl)amine 3268009 PubChem C6H12N2 GGDLOMFAKKVDPT-UHFFFAOYSA-N CC1CCN=C(C1)N 531 0.652 840 855 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Hydropyridines Tetrahydropyridines 4.87
4-TERT-BUTYL-N-ISOPROPYL-BENZAMIDE MSI2B Regular 3.082 220.1695 [M+H]+ 40 2.674 1695776 0.946 4-Tert-butyl-n-isopropylbenzamide 4-tert-butyl-N-isopropyl-benzamide 241014 PubChem C14H21NO GPHNMBVGSGNQDX-UHFFFAOYSA-N CC(C)NC(=O)C1=CC=C(C=C1)C(C)(C)C 569 0.724 762 823 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Benzamides 1.46
6-METHOXY-1H-BENZIMIDAZOLE-2-CARBOXYLIC ACID MSI2B Regular 1.425 193.0605 [M+H]+ 20 1.306 2886834 0.977 5-Methoxy-1H-benzo[d]imidazole-2-carboxylic acid 6-methoxy-1H-benzimidazole-2-carboxylic acid 22350158 PubChem C9H8N2O3 GYPYWLKJBRSMIM-UHFFFAOYSA-N COC1=CC2=C(C=C1)N=C(N2)C(=O)O 640 0.716 934 992 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Benzimidazoles Benzimidazoles 3
HEXAETHYLENE GLYCOL MSI2B Regular 1.583 283.1749 [M+H]+ 20 1.272 6738078 0.994 PEG.6 3,6,9,12,15-pentaoxaheptadecane-1,17-diol Hexaethylene glycol HMDB0061822 HMDB C12H26O7 IIRDTKBZINWQAW-UHFFFAOYSA-N OCCOCCOCCOCCOCCOCCO 944 0.902 972 998 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Ethers Polyethylene glycols 5.72
NICOTINAMIDE RIBOSIDE MSI2B Regular 1.558 123.055 [Cat-C5H8O4]+ 80 1.794 7335763 0.95 Nicotinamide riboside 3-carbamoyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1λ�-pyridin-1-ylium Nicotinamide riboside HMDB0000855 HMDB C11H15N2O5 JLEBZPBDRKPWTD-TURQNECASA-O NC(=O)C1=C[N+](=CC=C1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 873 0.844 961 971 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Glycosylamines 7.64
PENTAETHYLENE GLYCOL MSI2B Regular 1.564 239.1487 [M+H]+ 20 1.116 9899196 0.986 PEG.5 3,6,9,12-tetraoxatetradecane-1,14-diol Pentaethylene glycol CHEBI:39631 ChEBI C10H22O6 JLFNLZLINWHATN-UHFFFAOYSA-N OCCOCCOCCOCCOCCO 935 0.927 972 989 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Ethers Polyethylene glycols 5.43
N1-METHYL-2-PYRIDONE-5-CARBOXAMIDE MSI2B Regular 2.042 153.0657 [M+H]+ 80 2.681 192540 0.802 N1-Methyl-2-pyridone-5-carboxamide 1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide N1-Methyl-2-pyridone-5-carboxamide HMDB0004193 HMDB C7H8N2O2 JLQSXXWTCJPCBC-UHFFFAOYSA-N CN1C=C(C=CC1=O)C(N)=O 270 0.761 721 839 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyridinecarboxylic acids and derivatives Nicotinamides 3.61
~{N}-METHYLOLNICOTINAMIDE MSI2B Regular 1.604 123.0551 [M+H-CH2O]+ 80 1.843 21857271 0.954 N-(Hydroxymethyl)nicotinamide ~{N}-methylolnicotinamide 77116 PubChem C7H8N2O2 JRFKIOFLCXKVOT-UHFFFAOYSA-N C1=CC(=CN=C1)C(=O)NCO 852 0.844 956 967 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyridinecarboxylic acids and derivatives Nicotinamides 4.04
METHYL[(3E)-4-(PYRIDIN-3-YL)BUT-3-EN-1-YL]AMINE MSI2B Regular 2.695 163.1229 [M+H]+ 40 2.977 147347 0.703 Rivanicline methyl[(3E)-4-(pyridin-3-yl)but-3-en-1-yl]amine DB05855 DrugBank C10H14N2 JUOSGGQXEBBCJB-GORDUTHDSA-N CNCCC=CC1=CN=CC=C1 613 0.712 793 866 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives NA Pyridines and derivatives 4.11
(3S,5R)-3-(METHYLAMINO)-2,3,4,5-TETRAHYDRO-1-BENZOXEPIN-5-OL MSI2B Regular 1.325 158.0963 [M+H-2H2O]+ 80 2.529 438254 0.601 Exepanol (3S,5R)-3-(methylamino)-2,3,4,5-tetrahydro-1-benzoxepin-5-ol 71162 PubChem C11H15NO2 JWUPWOYNGNTOKD-WCBMZHEXSA-N CN[C@H]1C[C@H](C2=CC=CC=C2OC1)O 795 0.834 886 904 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Benzoxepines Benzoxepines 3.88
THIAMINE MSI2B Regular 7.225 265.1115 [Cat]+ 20 0.589 4705075 0.991 Thiamine 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium Thiamine HMDB0000235 HMDB C12H17N4OS JZRWCGZRTZMZEH-UHFFFAOYSA-N CC1=C(CCO)SC=[N+]1CC1=CN=C(C)N=C1N 743 0.83 992 999 NIST17 MSMS Organic compounds Organoheterocyclic compounds Diazines Pyrimidines and pyrimidine derivatives Thiamines 5.42
N-ACETYL-BETA-ALANINE MSI2B Regular 2.69 114.0545 [M+H-H2O]+ 20 1.268 1701407 0.849 N-Acetyl-beta-alanine 3-[(1-hydroxyethylidene)amino]propanoic acid N-acetyl-beta-alanine HMDB0061880 HMDB C5H9NO3 LJLLAWRMBZNPMO-UHFFFAOYSA-N CC(O)=NCCC(O)=O 559 0.736 965 999 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acids Carboxylic acids 5.21
4-AMINOBUTYRIC ACID ETHYL ESTER MSI2B Regular 14.578 132.1014 [M+H]+ 20 2.174 98616 0.349 Ethyl 4-aminobutanoate 4-aminobutyric acid ethyl ester 23365 PubChem C6H13NO2 MAFQLJCYFMKEJJ-UHFFFAOYSA-N CCOC(=O)CCCN 202 0.701 422 966 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 6.73
SERINE MSI2B Regular 12.077 106.0496 [M+H]+ 20 1.26 860600 0.56 L-Serine (2S)-2-amino-3-hydroxypropanoic acid Serine HMDB0000187 HMDB C3H7NO3 MTCFGRXMJLQNBG-REOHCLBHSA-N N[C@@H](CO)C(O)=O 898 0.981 959 960 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Serine and derivatives 9.72
2-AMINO-9-[(2S,5S)-3,4-DIHYDROXY-5-METHYLOL-TETRAHYDROFURAN-2-YL]-7-METHYL-PURIN-9-IUM-6-OLATE MSI2B Regular 4.92 166.0723 [M+H-C5H8O4]+ 80 2.569 240979 0.957 7-methylguanosine 2-amino-9-[(2S,5S)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]-7-methyl-purin-9-ium-6-olate 91746258 PubChem C11H15N5O5 OGHAROSJZRTIOK-AMKBJPJNSA-N CN1C=[N+](C2=C1C(=NC(=N2)N)[O-])[C@@H]3C(C([C@@H](O3)CO)O)O 575 0.805 790 953 NIST17 MSMS Organic compounds Nucleosides, nucleotides, and analogues Purine nucleosides NA Purine nucleosides 8.09
3-(1-HYDROXY-4-METHYL-PENTYL)-5-METHYLOL-TETRAHYDROFURAN-2-ONE MSI2B Regular 2.952 163.1117 [M+H-3H2O]+ 40 3.115 444619 0.639 5-(Hydroxymethyl)-3-(1-hydroxy-4-methylpentyl)oxolan-2-one 3-(1-hydroxy-4-methyl-pentyl)-5-methylol-tetrahydrofuran-2-one 23872094 PubChem C11H20O4 OMQVQJDDMZUVNL-UHFFFAOYSA-N CC(C)CCC(C1CC(OC1=O)CO)O 695 0.663 804 863 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Lactones Gamma butyrolactones Gamma butyrolactones 1.57
(2-AMINO-1,1-DIMETHYL-ETHYL)AMINE MSI2B Regular 8.518 89.107 [M+H]+ 20 0.935 1937193 0.577 1,2-Diamino-2-methylpropane (2-amino-1,1-dimethyl-ethyl)amine 13128 PubChem C4H12N2 OPCJOXGBLDJWRM-UHFFFAOYSA-N CC(C)(CN)N 514 0.834 893 999 NIST17 MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines Monoalkylamines 5.99
[(2R)-2-(METHYLCARBAMOYLOXY)-3-OCTOXY-PROPYL] 2-(TRIMETHYLAMMONIO)ETHYL PHOSPHATE MSI2B Regular 13.97 184.0733 [M+H-C13H25O3N]+ 40 1.692 4044510 0.95 1-O-octyl-2-O-(N-methylcarbamoyl)-sn-glyceryl-3-phosphorylcholine [(2R)-2-(methylcarbamoyloxy)-3-octoxy-propyl] 2-(trimethylammonio)ethyl phosphate 71684644 PubChem C18H39N2O7P OUTYDBKAYFQMHA-QGZVFWFLSA-N CCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)NC 862 0.782 943 981 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines Glycerophosphocholines 4.41
N-ACETYLTHREONINE MSI2B Regular 10.997 120.0652 [M+H-C2H2O]+ 20 1.385 2697841 0.928 N-Acetylthreonine (2S,3R)-2-acetamido-3-hydroxybutanoic acid N-acetylthreonine HMDB0062557 HMDB C6H11NO4 PEDXUVCGOLSNLQ-WUJLRWPWSA-N C[C@@H](O)[C@H](NC(C)=O)C(O)=O 789 0.949 978 999 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N-acyl-L-alpha-amino acids 9.48
SPERMINE MSI2B Regular 9.105 203.2225 [M+H]+ 20 1.639 296516 0.963 Spermine (3-aminopropyl)({4-[(3-aminopropyl)amino]butyl})amine Spermine HMDB0001256 HMDB C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N NCCCNCCCCNCCCN 664 0.67 925 999 NIST17 MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines Dialkylamines 7.72
2,2-DIMETHYLPIPERAZINE MSI2B Regular 8.436 115.1226 [M+H]+ 20 1.778 5761142 0.731 2,2-Dimethylpiperazine 2,2-dimethylpiperazine 14664186 PubChem C6H14N2 PIPWSBOFSUJCCO-UHFFFAOYSA-N CC1(CNCCN1)C 817 0.752 934 973 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Diazinanes Piperazines Piperazines 4.85
(2S,3R)-2-AMINO-3-HYDROXY-BUTYRAMIDE MSI2B Regular 11.992 101.0706 [M+H-H2O]+ 20 0.571 2558878 0.964 (2S,3R)-2-Amino-3-hydroxybutanamide (2S,3R)-2-amino-3-hydroxy-butyramide 444078 PubChem C4H10N2O2 PZUOEYPTQJILHP-GBXIJSLDSA-N C[C@H]([C@@H](C(=O)N)N)O 595 0.68 978 999 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 8.77
3-CYCLOHEXYL-1,1-DIMETHYL-UREA MSI2B Regular 1.026 171.1491 [M+H]+ 40 0.897 7796373 0.991 3-cyclohexyl-1,1-dimethylurea 3-cyclohexyl-1,1-dimethyl-urea 4594662 PubChem C9H18N2O PZWXYRDNQYUIIU-UHFFFAOYSA-N CN(C)C(=O)NC1CCCCC1 567 0.811 971 996 NIST17 MSMS Organic compounds Organic acids and derivatives Organic carbonic acids and derivatives Ureas Ureas 2.09
6,8,9-TRIBENZOXY-2,4,10-TRIOXATRICYCLO[3.3.1.13,7]DECANE MSI2B Regular 2.785 181.101 [M+H-C14H16O6]+ 40 2.372 772362 0.972 AC1MOXS7 6,8,9-tribenzoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decane 3402448 PubChem C28H28O6 QIKGPDYILNCGHY-UHFFFAOYSA-N C1=CC=C(C=C1)COC2C3C(C4C(C2OC(O3)O4)OCC5=CC=CC=C5)OCC6=CC=CC=C6 923 0.829 952 965 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzylethers Benzylethers 1.41
(3R)-3-(ACETYLOXY)-4-(TRIMETHYLAZANIUMYL)BUTANOATE MSI2B Regular 7.926 204.1229 [M+H]+ 40 1.265 5189668 0.968 L-Acetylcarnitine (3R)-3-(acetyloxy)-4-(trimethylazaniumyl)butanoate HMDB0000201 HMDB C9H17NO4 RDHQFKQIGNGIED-MRVPVSSYSA-N CC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C 689 0.821 958 986 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Acyl carnitines 6.84
N-NITROSOMETHYLETHYLAMINE MSI2B Regular 1.531 89.0706 [M+H]+ 20 0.485 1690084 0.585 N-Nitrosomethylethylamine CHEBI:82360 ChEBI C3H8N2O RTDCJKARQCRONF-UHFFFAOYSA-N CCN(C)N=O 592 0.666 975 999 MONA Organic compounds Organic nitrogen compounds Organonitrogen compounds Organic nitroso compounds Organic N-nitroso compounds 2.57
DIETHYLHEXYL ADIPATE MSI2B Regular 13.714 371.3158 [M+H]+ 20 1.808 1047548 0.61 Diethylhexyl adipate 1,6-bis(2-ethylhexyl) hexanedioate Diethylhexyl adipate HMDB0040270 HMDB C22H42O4 SAOKZLXYCUGLFA-UHFFFAOYSA-N CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC 739 0.693 832 982 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty acid esters 1.38
2,3,4,5-TETRAHYDRO-1H-2-BENZAZEPINE MSI2B Regular 1.062 105.0698 [M+H-C2H5N]+ 40 1.833 311628 0.885 2,3,4,5-Tetrahydro-1H-benzo[c]azepine 2,3,4,5-tetrahydro-1H-2-benzazepine 10464472 PubChem C10H13N SIQBPWRTJNBBER-UHFFFAOYSA-N C1CC2=CC=CC=C2CNC1 653 0.822 891 999 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Benzazepines Benzazepines 3.11
(1R,5R)-6-HYDROXY-8-METHYL-8-AZABICYCLO[3.2.1]OCTAN-3-ONE MSI2B Regular 3.298 138.0912 [M+H-H2O]+ 80 2.847 152229 0.688 6-Hydroxytropinone (1R,5R)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-one 51346151 PubChem C8H13NO2 UOHSTKWPZWFYTF-LSBSRIOGSA-N CN1[C@@H]2CC([C@H]1CC(=O)C2)O 407 0.689 737 843 NIST17 MSMS Organic compounds Alkaloids and derivatives Tropane alkaloids NA Tropane alkaloids 5.57
TETRAETHYLENE GLYCOL MSI2B Regular 1.502 195.1227 [M+H]+ 20 1.027 9756821 0.974 PEG.4 2-{2-[2-(2-hydroxyethoxy)ethoxy]ethoxy}ethan-1-ol Tetraethylene glycol HMDB0094708 HMDB C8H18O5 UWHCKJMYHZGTIT-UHFFFAOYSA-N OCCOCCOCCOCCO 950 0.945 981 995 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Ethers Polyethylene glycols 5.61
(3R,5R,6S,7S,9R,11E,13S,14R)-6-[(3R,4S,6R)-4-(DIMETHYLAMINO)-3-HYDROXY-6-METHYL-TETRAHYDROPYRAN-2-YL]OXY-14-ETHYL-13-HYDROXY-3,5,7,9,13-PENTAMETHYL-1-OXACYCLOTETRADEC-11-ENE-2,4,10-TRIONE MSI2B Regular 7.303 158.1174 [M+H-C20H32O6]+ 80 2.038 4567181 0.959 (3R,5R,6S,7S,9R,11E,13S,14R)-6-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione (3R,5R,6S,7S,9R,11E,13S,14R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-14-ethyl-13-hydroxy-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione 75368718 PubChem C28H47NO8 UZQBOFAUUTZOQE-SOSMEOBRSA-N CC[C@@H]1[C@@](/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)OC2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)C)C)(C)O 425 0.655 654 687 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosaccharides 3.63
1-ETHYLPIPERAZINE MSI2B Regular 14.218 115.1226 [M+H]+ 20 2.181 226338 0.72 1-Ethylpiperazine 1-ethylpiperazine 79196 PubChem C6H14N2 WGCYRFWNGRMRJA-UHFFFAOYSA-N CCN1CCNCC1 490 0.693 754 820 NIST17 MSMS Organic compounds Organoheterocyclic compounds Diazinanes Piperazines N-alkylpiperazines 5.26
[4-(AMINOMETHYL)PHENYL]METHANOL MSI2B Regular 7.913 120.0806 [M+H-H2O]+ 40 2.409 121272 0.92 (4-(Aminomethyl)phenyl)methanol [4-(aminomethyl)phenyl]methanol 6496943 PubChem C8H11NO WMOUKOAUAFESMR-UHFFFAOYSA-N C1=CC(=CC=C1CN)CO 722 0.712 823 944 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenylmethylamines Phenylmethylamines 6.14
5'-METHYLTHIOADENOSINE MSI2B Regular 2.506 298.0965 [M+H]+ 20 1.002 1463561 0.984 5'-Methylthioadenosine (2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-[(methylsulfanyl)methyl]oxolane-3,4-diol 5'-Methylthioadenosine HMDB0001173 HMDB C11H15N5O3S WUUGFSXJNOTRMR-IOSLPCCCSA-N CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N 795 0.879 970 994 NIST17 MSMS Organic compounds Nucleosides, nucleotides, and analogues 5'-deoxyribonucleosides 5'-deoxy-5'-thionucleosides 5'-deoxy-5'-thionucleosides 5.58
DECAMETHYL-1,3,5,7,9,2,4,6,8,10-PENTAOXAPENTASILECANE MSI2B Regular 0.872 371.1011 [M+H]+ 20 1.448 5393011 0.958 Cyclomethicone 5 decamethyl-1,3,5,7,9,2,4,6,8,10-pentaoxapentasilecane DB11244 DrugBank C10H30O5Si5 XMSXQFUHVRWGNA-UHFFFAOYSA-N C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1 912 0.798 951 959 NIST17 MSMS Organic compounds Organometallic compounds Organometalloid compounds Organosilicon compounds Organoheterosilanes 2.01
5-AMINOHEXYLAMINE MSI2B Regular 7.934 117.1382 [M+H]+ 20 0.987 1553587 0.855 Hexane-1,5-diamine 5-aminohexylamine 11007871 PubChem C6H16N2 XTBMQKZEIICCCS-UHFFFAOYSA-N CC(CCCCN)N 224 0.733 804 938 NIST20 HighRes MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines Primary amines 5.12
2-[(2-AMMONIOACETYL)AMINO]HEXANOATE MSI2B Regular 8.053 132.1015 [M+H-C2H3NO]+ 20 0.159 2298116 0.952 2-(2-azaniumylethanoylamino)hexanoate 2-[(2-ammonioacetyl)amino]hexanoate 53448595 PubChem C8H16N2O3 XVUIZOUTLADVIH-UHFFFAOYSA-N CCCCC(C(=O)[O-])NC(=O)C[NH3+] 603 0.963 984 999 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 9.38
3-AMINOHEXANOIC ACID MSI2B Regular 8.122 132.1016 [M+H]+ 20 2.208 192895 0.448 3-Aminocaproic acid 3-aminohexanoic acid HMDB0029168 HMDB C6H13NO2 YIJFIIXHVSHQEN-UHFFFAOYSA-N CCCC(N)CC(O)=O 230 0.711 640 972 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Beta amino acids and derivatives 6.63
METABOLITES_END
#END