#METABOLOMICS WORKBENCH anderbra_20230502_093501 DATATRACK_ID:3996 STUDY_ID:ST003302 ANALYSIS_ID:AN005409 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 Reversed phase liquid chromatography (RPLC)
CH:CHROMATOGRAPHY_TYPE Reversed phase
CH:INSTRUMENT_NAME Thermo Vanquish
CH:COLUMN_NAME Waters ACQUITY UPLC HSS T3 (100 x 2.1mm,1.8um)
CH:SOLVENT_A Water with 0.1% v/v formic acid
CH:SOLVENT_B Methanol with 0.025% v/v formic acid
CH:FLOW_GRADIENT 0 min, 0%B; 0-10, 0-99%B; 10-17, 99%B; 17-17.1, 99-0%B; 17.1-20, 0%B
CH:FLOW_RATE 0.450 mL/min
CH:COLUMN_TEMPERATURE 55 C
CH:SAMPLE_INJECTION 5 uL
CH:WASHING_BUFFER 9:1 water:methanol
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 RPLC_1x_Dialysate_Pos RPLC_10x_Dialysate_Pos RPLC_aCSF_Pos RPLC_Blank_Pos_01 RPLC_Blank_Pos_02
Factors Sample type:Dialysate | Dialysate concentration:1x Sample type:Dialysate | Dialysate concentration:10x Sample type:aCSF | Dialysate concentration:N/A Sample type:Blank | Dialysate concentration:N/A Sample type:Blank | Dialysate concentration:N/A
(2R)-2-(3-ACETAMIDOPROPANAMIDO)-3-(1H-IMIDAZOL-5-YL)PROPANOIC ACID 3260583 39508360 7397 6713 7691.1
N-ACETYLTYROSINE 2788134 18723608 28942 33735 40291
N-ACETYLPHENYLALANINE 2933510 22648712 128160 172258 270910
(2R)-2-AMINOBUTANEDIOIC ACID 26911422 21166292 60989 32816 37887
PHENYLALANINE 185573616 1482333056 190419 1148309 727218
CARNOSINE 3263658 39508584 7397 6713 7691.1
CREATINE 3735838 31956862 23470 6117 15352
1,2,3-TRIETHYL 2-HYDROXYPROPANE-1,2,3-TRICARBOXYLATE 548936 4974534 923020 824208 686638
5-HYDROXYINDOLEACETIC ACID 30396910 187827920 97701 86808 71443
TRIDECANEDIOIC ACID 521852 2539144 240248 193263 211370
XANTHURENIC ACID 459366 2062939 6123 5098 3340
METHIONINE 72792656 419573088 7397 6009 7691.1
3-[(2,4-DIHYDROXY-3,3-DIMETHYL-BUTANOYL)AMINO]PROPANOIC ACID 24126730 165604128 39576 60734 231245
L-ARABITOL 3456592 11540024 280509 112617 199008
2-AZANIUMYL-3-(1-METHYL-1H-IMIDAZOL-5-YL)PROPANOATE 7642879 54934776 31331 16043 13265
UREIDOPROPIONIC ACID 17297206 80577640 2519064 42874 43553
(2S)-4-CARBAMOYL-2-ACETAMIDOBUTANOIC ACID 41763072 16206279 7397 10965 84082
2-ACETAMIDOPROPIONIC ACID 2656520 11554009 484922 1393921 669391
TRAUMATIC ACID 5004822 1982658 1247297 2090113 1590535
VANILLIN 841640 4846742 234355 71737 100381
DEOXYURIDINE 5684715 107142640 7397 6713 7691.1
PYRIDOXAL 5'-PHOSPHATE 5654653 32156830 86375 38860 66451
DEOXYADENOSINE 1209784 9554009 5912 15000 9870
CYTOSINE 156760832 118377952 95304 203020 54769
TYROSINE 69653520 430281152 217684 80308 354835
CARNITINE 91591528 126753136 183475 1040161 248813
QUINOLIN-4-OL 1046850 7714478 104594 131203 89489
HIPPURIC ACID 1622630 11686607 59825 71911 88323
2-AMINO-3-(1H-INDOL-3-YL)PROPANOIC ACID 33115588 272962752 56096 120670 31864
PYRIDOXAL 3369032 20463812 98197 117280 186346
PALMITELAIDIC ACID 1498709 1259520 2220554 1738168 1175269
INDOLEACETIC ACID 3200729 18924836 626439 921891 844396
3-METHYL-HEXANEDIOIC ACID 2925613 15741888 1786834 173897 567746
DIMETHYL ADIPATE 1465338 11226365 196093 153703 289218
INOSINE 9632387 46199332 7397 6713 7691.1
CYTARABINE 10912140 52144612 165964 4985 77431
DEXAMETHASONE 232441312 3627687 1058876 1529820 1257151
4-ACETAMIDOBUTANOIC ACID 1492031 7173070 130055 676631 7691.1
11-DEOXYCORTISOL 540673 4373638 63737 181318 180466
GLUTAMIC ACID 3284791 1422928 7397 15693 9005
TRIGONELLINE 10778314 20025076 3394850 2521000 184402
2-(ACETYLAMMONIO)-4-METHYL-VALERATE 465081 2212974 58339 307455 638602
2-AMINO-4-(2-AMINOPHENYL)-4-OXOBUTANOIC ACID 1491902 11822435 49475 50145 66711
10-HYDROXYDECANOIC ACID 12300752 12450819 13371142 16958078 14854772
D-GLUTAMINE 59153036 36320296 99311 1091689 627651
(1R,2S)-3-OXO-2-(2'Z-PENTENYL)-CYCLOPENTANEACETIC ACID 272675328 2509299 1675809 357417216 972269
4,4,7A-TRIMETHYL-3A,5,6,7-TETRAHYDRO-3H-INDENE-1-CARBOXYLIC ACID 3413795 1830349 3592571 2658488 2389609
3-METHYLCYCLOPENTADECAN-1-ONE 44143412 98840440 13546072 99859320 195032064
3BETA-ALLOTETRAHYDROCORTISOL 874382 7117151 7397 6713 7691.1
5-PHENYLOXAZOLIDIN-2-ONE 2177227 10853103 74422 62090 67858
1-(P-TOLYL)CYCLOPROPANECARBOXYLIC ACID 831997 922891 688286 853539 885467
1-[4-(DIMETHYLAMINO)PHENYL]ETHANOL 3230712 13280467 7397 6713 5075286
(2S)-6-AMINO-2-[(2S)-2-AMINO-4-CARBOXYBUTANAMIDO]HEXANOIC ACID 21414588 11758967 9500425 114134 196125
3-HYDROXYQUINUCLIDINE-3-CARBONITRILE 12298164 76662152 37282516 156916 837324
(2E)-1-(2,6,6-TRIMETHYLCYCLOHEX-1-EN-1-YL)BUT-2-EN-1-ONE 23648882 22742686 34307416 26062966 40903328
(6E)-2,6,10-TRIMETHYLDODECA-6,11-DIENE-2,3,10-TRIOL 277862 3332543 229337 202524 91793
4-METHOXY-N'-(2-PHENYLACETYL)BENZOHYDRAZIDE 718193536 11621533 440863 6780946 216955
(3R,9R)-1,7-DIAZATRICYCLO[7.3.0.03,7]DODECANE-2,8-QUINONE 10495516 58244196 29258 36190 89249
1-[(2R,4S,5R)-4-FLUORO-5-METHYLOL-TETRAHYDROFURAN-2-YL]PYRIMIDINE-2,4-QUINONE 7958187 33690340 682848 157776 405605
3-AMINO-2-METHYL-N-THIAZOL-2-YL-BENZAMIDE 3145547 33712500 7397 6713 7691.1
2-(2-METHYLCOUMARAN-5-YL)ACETIC ACID 3301304 5147521 194508 203251 295510
2-AZANIUMYL-3-(1-METHYL-1H-IMIDAZOL-4-YL)PROPANOATE 11682423 54918152 31331 26994 17116
(3R)-3-[(5-CARBOXYPENTANOYL)OXY]-4-(TRIMETHYLAZANIUMYL)BUTANOATE 4692854 46676968 7397 6713 7691.1
2-METHYLACRYLIC ACID [(1R,3R,4S,6S,8R,9R,10S,11S)-8-HYDROXY-7,13-DIKETO-9-METHACRYLOYLOXY-3,8-DIMETHYL-12-METHYLENE-5,14-DIOXATRICYCLO[9.3.0.04,6]TETRADECAN-10-YL] ESTER 1609362 11866561 88592 103834 70079
3,4,5-TRIHYDROXYBENZOIC ACID [3,4,5-TRIHYDROXY-6-[3-(4-KETO-2,6,6-TRIMETHYL-CYCLOHEX-2-EN-1-YL)-1-METHYL-PROPOXY]TETRAHYDROPYRAN-2-YL]METHYL ESTER 5937189 19289412 2267067 2897380 1781067
PHENACYL(TRIPHENYL)PHOSPHONIUM 18666100 194472720 8158 6713 2260
2-DIPHENYLPHOSPHORYL-N-ETHYL-ACETAMIDE 7029534 55729920 7397 6713 2521
PGD1 2333955 2782357 461544 171127 260333
2-(1,2-DIHYDROXYETHYL)-3,4-DIHYDROXY-2H-FURAN-5-ONE 640208384 330780768 5269 6713 7083
2-({1-[3-(TRIFLUOROMETHYL)PHENYL]PROPAN-2-YL}AMINO)ETHYL BENZOATE 2694007 21185102 61059 49640 228509
6-HYDROXY-2H-CHROMEN-2-ONE 207519 1664961 7397 2142 7691.1
4-AMINO-1-[(2S,4S,5R)-4-HYDROXY-5-METHYLOL-TETRAHYDROFURAN-2-YL]PYRIMIDIN-2-ONE 91283496 390545920 7397 623 7691.1
1,1-DIMETHYLPYRROLIDIN-1-IUM-2-CARBOXYLATE 86619272 198761136 5569201 827770 5355710
2-[2-(2-BUTOXYETHOXY)ETHOXY]ETHANOL 5038855 7271069 4623951 7069020 5995031
4-[(E)-5-HYDROXY-3-METHYLPENT-3-ENYL]-3,5,5-TRIMETHYL-1-CYCLOHEX-2-ENONE 2604280 3095126 3099736 2277082 1652781
(1AS,2S,6AS,7S,7AR)-3,3,6A,7A-TETRAMETHYL-7-METHYLOL-2,2A,4,5,6,7-HEXAHYDRO-1AH-NAPHTHO[2,3-B]OXIREN-2-OL 2279387 5641711 290644 71651 160309
CAR(8:0) 1333747 12464563 7238 41840 25665
8-ISOPROPYL-4,11-DIMETHYL-5,12-DIOXATRICYCLO[9.1.0.04,6]DODECAN-7-OL 2279387 5642862 135315 70507 100292
5-ETHENYL-3,4-DIHYDRO-1H-PYRANO[3,4-C]PYRIDIN-1-ONE 15389828 92555200 119883 173208 254823
(E)-7-[(5S,6R)-5-[(E,3S)-3-HYDROXYOCT-1-ENYL]-2-OXABICYCLO[2.2.1]HEPTAN-6-YL]HEPT-5-ENOIC ACID 1356610 2349986 538937 323409 132138
DIBUTYL PHTHALATE 9879516 10929068 9926302 14058032 10877622
N-THIOCARBAMOYLBENZAMIDE 565597 367093 7397 1575853 1529603
1-[(2R,5R)-5-(HYDROXYMETHYL)-3,4-BIS(OXIDANYL)OXOLAN-2-YL]PYRIMIDINE-2,4-DIONE 5149027 84605256 7397 6713 7691.1
(2S)-2-[[(2R)-5-KETOPROLYL]AMINO]-3-METHYL-BUTYRIC ACID 158236 770736 36437 22897 37328
2-PROP-2-YNYLOCTANOIC ACID 1253381 984734 908117 810494 1368164
METHYL (9Z,12Z,15Z)-OCTADECA-9,12,15-TRIENOATE 2571208 4841926 1820409 5436871 4582193
(1R,4AR)-6-HYDROXY-7-ISOPROPYL-1,4A-DIMETHYL-2,3,4,4B,5,6,10,10A-OCTAHYDROPHENANTHRENE-1-CARBOXYLIC ACID 945721 1523196 163560 1809747 229170
ATRACTYLENOLIDE III 119583 1029326 1464186 373343 859050
(1R,3R,4R,4AS,8AS)-4-HYDROXY-3,4A,8,8-TETRAMETHYL-4-[2-(5-OXO-2,5-DIHYDROFURAN-3-YL)ETHYL]DECAHYDRONAPHTHALEN-1-YL ACETATE 1799958 1030508 1495259 950388 1082717
HYPOXANTHINE 192439136 778724480 59564 1242690 114381
(2E)-3-[(4S,7R,7AR)-3,7-DIMETHYL-2,4,5,6,7,7A-HEXAHYDRO-1H-INDEN-4-YL]-2-METHYLPROP-2-ENOIC ACID 2250987 17533162 104286 88000 204768
1,2-DIHYDROXYHEPTADEC-16-YN-4-YL ACETATE 6344532 51225056 23771160 1704404 21541090
(Z)-2-METHYLBUT-2-ENOIC ACID [4,5-DIHYDROXY-2-[(4-HYDROXY-7-ISOPROPYL-1,4A-DIMETHYL-2,3,4,5,8,8A-HEXAHYDRONAPHTHALEN-1-YL)OXY]-6-METHYL-TETRAHYDROPYRAN-3-YL] ESTER 7338036 43274668 82790 74992 160041
1,2-DIETHYL BENZENE-1,2-DICARBOXYLATE 430864960 6919877 1822760 3143467 2747601
(6R)-2-AMINO-6-[(1R,2S)-1,2-DIHYDROXYPROPYL]-3,4,5,6,7,8-HEXAHYDROPTERIDIN-4-ONE 2346633 9523312 6032 6713 7638
11-DEHYDROCORTICOSTERONE 2806592 24423816 9126 290576 136400
ETHYL (2E,4E,7S)-3,7,11-TRIMETHYLDODECA-2,4-DIENOATE 1848870 248663 4526606 396263 696584
4-(1-HYDROXY-1-METHYL-ETHYL)-1,6-DIMETHYL-DECALIN-1,5-DIOL 2842684 19493908 152044 220544 156803
(E)-4-KETOPENT-2-ENOIC ACID METHYL ESTER 13686229 4158267 807196 52334 39762
9-HYDROXY-7-ISOPROPYL-1,4A-DIMETHYL-2,3,4,9,10,10A-HEXAHYDROPHENANTHRENE-1-CARBOXYLIC ACID 621985 2683304 278457 696102 498582
N-(2,6-DIMETHYLPHENYL)-4-METHOXY-BENZAMIDE 67712632 1019086 308040 717206 572651
1-(4-AMINOPHENYL)ETHANONE 2988955 1211353 205631 223550 247957
8-HYDROXY-8-(3-OCTYLOXIRAN-2-YL)CAPRYLIC ACID 2092563 2171214 2027558 4925367 5552017
(3R,5S,8R,9R,10S,13S,14S,17S)-17-ETHYL-13-METHYL-2,3,4,5,6,7,8,9,10,11,12,14,15,16-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHRENE-3,17-DIOL 3871207 25824276 152044 234477 156803
4-[2-[(1R,4AS,5R,8AS)-6-HYDROXY-5,8A-DIMETHYL-2-METHYLENE-5-METHYLOL-DECALIN-1-YL]ETHYL]-2H-FURAN-5-ONE 342723 1598664 358956 715899 487308
(5S,6R,7E,9E,11Z,14Z)-6-[[2-[(4-AMINO-4-CARBOXY-BUTANOYL)AMINO]-3-(CARBOXYMETHYLAMINO)-3-KETO-PROPYL]THIO]-5-HYDROXY-EICOSA-7,9,11,14-TETRAENOIC ACID 5076319 5333333 6085962 279654 7403830
(2E,6E,10Z)-12-HYDROXY-6-METHYL-10-METHYLOL-2-(4-METHYLPENT-3-ENYL)DODECA-2,6,10-TRIENOIC ACID 686462 3241648 538937 291165 132138
QUINOLIN-5-OL 79855 403109 7397 6644 6597
2-[4-(AMINOMETHYL)PHENYL]ACETIC ACID 2589757 2819405 2809271 9177746 4130616
4-HYDROXY-L-GLUTAMIC ACID 1218524 961422 43327 38146 56389
2,4-DITERT-BUTYL-6-[(DIMETHYLAMINO)METHYL]PHENOL 4204703 41196724 7397 6713 7691.1
2,2,4,4,6,6,8,8-OCTAMETHYL-1,3,5,7,2,4,6,8-TETRAOXATETRASILOCANE 11598683 11858497 11466227 40885804 60126764
TRIS(2-CHLOROETHYL) PHOSPHATE 1841041 9089723 580934 872980 660825
2,2,4,4,6,6-HEXAMETHYL-1,3,5,2,4,6-TRIOXATRISILINANE 99399736 110638544 75952272 240409376 183424656
N-ACETYLASPARAGINE 76501 76501 87747 109603 76501
2-(1-HYDROXY-1-METHYL-ETHYL)-4A,8-DIMETHYL-DECALIN-1,5-DIOL 4670966 41643108 152044 234477 156803
CAR(4:0(3ME)) 2698304 20917562 31826 42921 162979
HEXAETHYLENE GLYCOL 19094468 64360572 12396933 17393966 14652149
(3AR,5AS,9AS,9BR)-3A,6,6,9A-TETRAMETHYL-1,4,5,5A,7,8,9,9B-OCTAHYDROBENZO[E]BENZOFURAN-2-ONE 1554485 3209740 1083530 178611 1058075
8-(3-OCTYLOXIRAN-2-YL)OCTANOIC ACID 69292760 3716789 71210416 655518720 119932960
THYMIDINE 2416905 48021168 7397 6713 7691.1
(Z)-LIGUSTILIDE 1957425 1720424 1546628 1855526 1861699
BENZYL BUTYL PHTHALATE 52685488 52904816 52959892 87896152 64984748
6-ACETOXY-5-BENZOYLOXY-7-METHYL-1-(3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL)OXY-1,4A,5,6,7,7A-HEXAHYDROCYCLOPENTA[C]PYRAN-4-CARBOXYLIC ACID 4193824 2402480 704714 208089 636001
(5S,8R,9S,10S,13S,14S)-10,13-DIMETHYL-1,4,5,6,7,8,9,11,12,14,15,16-DODECAHYDROCYCLOPENTA[A]PHENANTHREN-17-ONE 24218812 212496496 96619 6555 124478
2,2,4,4,6,6,8,8,10,10,12,12-DODECAMETHYL-1,3,5,7,9,11-HEXAOXA-2,4,6,8,10,12-HEXASILACYCLODODECANE 5237830 4870192 4329246 13724410 10398968
(2S)-4-AMINO-2-HYDROXY-BUTYRIC ACID 2040444 6278941 206999 30406 57987
3,3-DIMETHYL-2-PYRROLIDONE 4352702 22295876 2977117 3139363 939663
METHYL 9Z-HEXADECENOATE 3105167 745561 8208024 1313898 786846
ETHYL 3-PHENYLPROPANOATE 1002330 3784301 1216427 170587 515820
2,4-DIHYDROXYHEPTADEC-16-YN-1-YL ACETATE 2176622 1982247 2426762 1454857 3525865
(E)-3-PHENYLACRYLIC ACID [(1R,2R,3S,4R,6E,10S)-2-HYDROXY-3-ISOPROPYL-6,10-DIMETHYL-11-OXABICYCLO[8.1.0]UNDEC-6-EN-4-YL] ESTER 899119 860091 2322303 2505717 1606636
GAMMA-GLUTAMYLGLUTAMINE 3923175 6857126 7397 84839 55915
(2R,3S,4S,5S,6R)-2-[7-HYDROXY-4-[(Z)-5-HYDROXY-3-METHYL-PENT-3-ENYL]-4A,8,8-TRIMETHYL-3-METHYLENE-DECALIN-2-YL]OXY-6-METHYLOL-TETRAHYDROPYRAN-3,4,5-TRIOL 35947256 6083136 29633952 15550226 15557895
17ALPHA-HYDROXYPREGNENOLONE 471370 4710172 351459 152067 142515
(6Z,9Z,12Z)-OCTADECA-6,9,12-TRIENOIC ACID METHYL ESTER 6628753 5831283 6520909 8670929 7322153
2-(METHYLTHIO)-1-PHENYL-ETHANONE 1648131 3603746 1648131 2992456 2610258
N,N-DIBENZYLACETAMIDE 2654089 17498924 1133 10210 1203
3-ETHENYL-3,4A,7,7,10A-PENTAMETHYL-2,5,6,6A,8,9,10,10B-OCTAHYDRO-1H-BENZO[F]CHROMEN-8-OL 970474 2702378 233952 91346 186066
NICOTINAMIDE RIBOSIDE 140253344 637708480 7393609 3105437 1256711
PENTAETHYLENE GLYCOL 16118000 54515844 8719861 12122796 9788976
(2Z,4E)-5-(1-HYDROXY-2,6,6-TRIMETHYL-4-OXOCYCLOHEX-2-EN-1-YL)-3-METHYLPENTA-2,4-DIENOIC ACID 8440288 8924430 10573822 19929388 16862994
14-HYDROXY-TETRADECANOIC ACID 556943 1165882 523797 151073 301302
~{N}-METHYLOLNICOTINAMIDE 9986617 44410572 222115 112067 116902
N-ACETYLORNITHINE 6169934 21436166 43978 59314 39916
2-HYDROXY-5'-KETO-1',4,4'A-TRIMETHYL-4-VINYL-SPIRO[CYCLOPENTANE-1,6'-DECALIN]-1'-CARBOXYLIC ACID 2094006 2080841 3107115 3889406 1973418
4-(PHENYLAMINO)PHENOL 1807678 15311644 17048 19368 14344
(9Z,12Z)-OCTADECA-9,12-DIEN-1-OL 44152544 98848504 29988262 43709680 195137872
BENZOIC ACID [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,9,12-TRIACETOXY-1,15-DIHYDROXY-11-KETO-10,14,17,17-TETRAMETHYL-6-OXATETRACYCLO[11.3.1.03,10.04,7]HEPTADEC-13-EN-2-YL] ESTER 37881444 380013664 9212 2271 875
(4S,5R,6R,7S,8R)-4,6,7,8,9-PENTAHYDROXY-5-[(1-HYDROXYETHYLIDENE)AMINO]-2-OXONONANOIC ACID 10047457 13602767 7556 31526 33452
5-DIPHENYLPHOSPHORYLVALERIC ACID 871055 10243142 4389 3569 7968
[4-(DIMETHYLAMINO)-2-METHYL-PHENYL]PHOSPHINIC ACID 70274872 839387 22522 500365 90083
11-HYDROXY-UNDECANOIC ACID 438353 709250 248448 186360 84594
(1R,6S,11AS,13S,14AR)-1,13-DIHYDROXY-6-METHYL-1H,4H,6H,7H,8H,9H,11AH,12H,13H,14H,14AH-CYCLOPENTA[F]OXACYCLOTRIDECAN-4-ONE 697775 5171268 92408 112611 131285
GAMMA-LINOLENOYL-EA 1707906 4841926 1304554 5436871 4582193
2,6-DITERT-BUTYL-4-(MORPHOLINOMETHYL)PHENOL 3761880 37064308 637723 108601 511243
GLABRIDIN 488496 4499945 445029 137066 319782
21-DEOXYCORTISOL 7940335 48863116 63737 106576 7964
URIC ACID 39780172 58696880 53277 4973 10987
N-ACETYL-BETA-ALANINE 179868 40877984 1441995 3102542 1961023
2-DIPHENYLPHOSPHORYLHYDROQUINONE 1112728 12204737 7888 6554 19534
L-HISTIDYL-L-PROLINE 168647 695515 35998 130879 185809
[(1S)-5-METHYL-1-(4-METHYLPENT-3-ENYL)-2-OXABICYCLO[2.2.2]OCTAN-4-YL]METHANOL 4670966 41635080 152044 234477 156803
(3R)-3-[(2-METHYLPROPANOYL)OXY]-4-(TRIMETHYLAZANIUMYL)BUTANOATE 5904839 33333810 80591 48822 154189
XANTHINE 61432408 304878176 7397 6713 7691.1
4-AMINO-1-[(2S,4S,5R)-4-HYDROXY-5-METHYLOL-TETRAHYDROFURAN-2-YL]-5-METHYL-PYRIMIDIN-2-ONE 183460 4330202 6140 6713 977
9-OXOODE 1215969 12429846 562269 36381844 532966
(1S,2R,10R,11S,14R,15S)-14-HYDROXY-14-[(1S)-1-HYDROXYETHYL]-2,15-DIMETHYLTETRACYCLO[8.7.0.0^{2,7}.0^{11,15}]HEPTADEC-6-EN-5-ONE 1065443 3295033 52353 24456 23882
2-(2-BUTOXYETHOXY)ACETIC ACID 82084008 81044864 84000032 124152864 99843528
N-(1-ADAMANTYL)-1-AMYL-INDOLE-3-CARBOXAMIDE 2620644 2287055 2939277 40308640 4272468
(9R,10S)-9,10,16-TRIHYDROXYPALMITIC ACID 224960 184537 568535 5045495 110707
ACTARIT 3145547 33712500 7397 6713 7691.1
5.ALPHA.-PREGNAN-3.ALPHA.,17-DIOL-20-ONE 3-SULFATE 3147319 3165245 2984444 1602665 1852021
2-(7-KETO-6-METHYL-OCTYL)-2H-FURAN-5-ONE 4215571 21254688 1717830 2329300 2152414
7-ISOPROPYL-9-KETO-1,4A-DIMETHYL-3,4,10,10A-TETRAHYDRO-2H-PHENANTHRENE-1-CARBOXYLIC ACID 7657620 47708692 1802721 2270142 1947903
3-METHYL-1-PHENYL-PENT-1-YN-3-OL 5235171 28433362 8727 6713 7691.1
(1R,4AS,10AR)-7-(1-HYDROXY-1-METHYL-ETHYL)-9-KETO-1,4A-DIMETHYL-3,4,10,10A-TETRAHYDRO-2H-PHENANTHRENE-1-CARBOXYLIC ACID 1054725 4741600 383677 524460 380567
2-[(2-PHENOXYACETYL)AMINO]ACETIC ACID 1591016 4715977 1182663 2212371 1749165
DECAHYDRO-2-NAPHTHALENECARBOXYLIC ACID 152911 76642 334652 503923 107345
3-[(E)-PROP-1-ENYL]GLUTARIC ACID 1189859 6838406 161288 986020 86154
(6S)-2-METHYL-6-(4-METHYLPHENYL)HEPT-2-EN-4-ONE 4783558 45307432 205517 566507 48580
L-GAMMA-GLUTAMYL-S-[(5S,6R,7E,9E,11Z,14Z)-5-HYDROXY-1-METHOXY-1-OXOICOSA-7,9,11,14-TETRAEN-6-YL]-L-CYSTEINYLGLYCINE 503236 1315412 471270 523432 311378
O-SEMIDINE 106675800 738643520 8295 71502 36273
(1R,4S,5S,6R,9R)-5,6-DIHYDROXY-4,11,11-TRIMETHYL-8-METHYLENE-BICYCLO[7.2.0]UNDECAN-3-ONE 2082573 2867168 468854 837043 268725
DIMETHYL PHTHALATE 687193 1541065 5373769 1955916 2024183
3-[4-[2-[4-[2,3-BIS(OXIDANYL)PROPOXY]PHENYL]PROPAN-2-YL]PHENOXY]PROPANE-1,2-DIOL 16717594 155880208 114877 225525 163255
(Z)-2-OCTYLPENT-2-ENEDIOIC ACID 6179123 49084756 166564 186422 281194
MCULE-6080310100 358031 2143420 289374 223919 176539
4-(BROMOMETHYL)BENZOIC ACID METHYL ESTER 320997 17050078 28069296 361279 492342
3-DIPHENYLPHOSPHORYLPROPIONIC ACID 286209 6994424 83229 9034 4855
(9E,11Z)-8-HYDROXYOCTADECA-9,11-DIENOIC ACID 2833405 4946103 61373660 83336888 22069498
5BETA-DIHYDROTESTOSTERONE 398123 275212 45420 6713 114502
(3R)-3-[(4-CARBOXYBUTANOYL)OXY]-4-(TRIMETHYLAZANIUMYL)BUTANOATE 2586191 11669502 7397 151532 93638
GUANOSINE 4938414 31595690 7397 6713 7691.1
10-UNDECYNOIC ACID 751278 799006 766256 187349 641041
2-[(1R,4S,5R,7R,8S,10S)-4-HYDROXY-5,10-DIMETHYL-11-OXATRICYCLO[6.2.1.01,5]UNDECAN-7-YL]ACRYLIC ACID 4624015 3854770 4554488 5653104 5787445
2-AMINO-9-[(2S,5S)-3,4-DIHYDROXY-5-METHYLOL-TETRAHYDROFURAN-2-YL]-7-METHYL-PURIN-9-IUM-6-OLATE 8111319 39338440 6032 6713 7638
(2S,3R,4S,5R)-2-ADENIN-9-YL-5-METHYLOL-TETRAHYDROFURAN-3,4-DIOL 88033920 414053024 48021 38951 42588
2,5-HEXANEDIONE 1125351 815644 854447 115069 786629
(1S,6S,8R,11R)-2,6,9-TRIMETHYL-6-METHYLOL-TRICYCLO[5.4.0.02,9]UNDECANE-8,11-DIOL 8208057 7287052 8200460 16958078 9523413
CORTICOSTERONE 7938630 48863116 63737 106576 7964
(2R)-2-[[(2S)-2-AMINOPROPANOYL]AMINO]-3-PHENYL-PROPIONIC ACID 211832 5377252 7397 6713 7691.1
4-HYDROXY-2,6,6,10,14-PENTAMETHYL-11,13-DIOXATETRACYCLO[8.8.0.02,7.012,17]OCTADECA-4,12(17)-DIENE-3,16-QUINONE 39463088 36739712 39363056 49464792 47681088
(5E)-7-ISOPROPYL-4,10-DIMETHYLENE-CYCLODEC-5-EN-1-OL 123382 3333673 229337 202524 91793
N-ACETYLASPARTIC ACID 36277944 55313848 7397 89093 32840
N-ACETYLTHREONINE 1671920 3907229 148538 130631 81341
(+)-GARCINIA ACID 448470 74060008 42646 18095 32600
5-[2-(3-FURYL)ETHYL]-5,6-DIMETHYL-8A-METHYLOL-3,4,4A,6,7,8-HEXAHYDRONAPHTHALENE-1-CARBOXYLIC ACID 197233 933147 184678 212287 68819
3ALPHA,11BETA-DIHYDROXY-5BETA-ANDROSTANE-17-ONE 1179870 3897589 640168 654368 956613
4,4-DIMETHYLCYCLOHEXANE-1,3-QUINONE 1321212 1783150 723634 1597073 2158109
(E)-5-(3,3-DIMETHYLNORBORNAN-2-YL)PENT-3-EN-2-ONE 290018 1285136 338749 854462 688561
4-[(PHENYLTHIO)METHYL]BENZOIC ACID 591400 2167348 598296 2653962 1543725
[(1R,2R)-3-OXO-2-PENTYLCYCLOPENTYL]ACETIC ACID 198811 1560889 123855 354016 65091
PSEUDOURIDINE 7511 89482288 16255 4316 1932
HEXADEC-15-YNOIC ACID 1905170 2540959 3234363 13172008 1679890
2-(2,5-DIMETHOXY-4-PROPYL-PHENYL)ETHYLAMINE 652861 4485350 191743 208107 185768
(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 6557541 14550088 5596379 12353832 11258066
ETIOCHOLANOLONE 716574 1064425 67860 345320 183260
1-HEXADECANOYL-RAC-GLYCEROL 18482566 16434127 19111492 26835540 18461280
6-AMINO-1-BENZYL-PYRIMIDINE-2,4-QUINONE 3381242 1660003 1023649 3358658 1233023
(3E,5S)-3-[[(1S,2R,4AS,6R,8AR)-1,6-DIMETHYL-2-[(E)-PROP-1-ENYL]-4A,5,6,7,8,8A-HEXAHYDRO-2H-NAPHTHALEN-1-YL]-HYDROXY-METHYLENE]-1-METHYL-5-METHYLOL-PYRROLIDINE-2,4-QUINONE 2988263 24631902 142085 220544 35355
6-HEPTYLOXAN-2-ONE 317656 517883 371984 199888 329804
(1R,3AS,3BR,5AS,9AS,9BS,11AS)-1-HYDROXY-1,9A,11A-TRIMETHYL-2,3,3A,3B,4,5,5A,6,9,9B,10,11-DODECAHYDROINDEN[4,5-H]ISOCHROMEN-7-ONE 949127 3247055 186332 508755 141300
BENZOIC ACID (5-BENZOYLOXY-3-CHLORO-4,6-DIHYDROXY-CYCLOHEXEN-1-YL)METHYL ESTER 8587327 1431971 932227 1374486 1090096
5-(BENZYLAMINO)-3H-1,3,4-THIADIAZOLE-2-THIONE 1722500 748218 1085001 3332329 1746313
2-(2,6-DIMETHYLPHENOXY)ACETIC ACID ETHYL ESTER 3736913 37029760 695417 471140 96194
6-OXO-OCTADECANOIC ACID 69292760 3716789 71210416 655506176 119932600
(3R)-3-(ACETYLOXY)-4-(TRIMETHYLAZANIUMYL)BUTANOATE 167827632 361359872 110852 418602 281690
2-[(1S,2R,6S,7R)-3,5-DIKETO-4-AZATRICYCLO[5.2.1.02,6]DECAN-4-YL]PROPIONIC ACID 604831 6051197 48256 66484 47963
N-ACETYLGLUTAMIC ACID 10457615 5174815 49519 50515 168982
N-(1-BENZYL-2-HYDROXY-ETHYL)BENZAMIDE 562794 2167924 29481 174224 45584
(4R)-4-[(3R,5S,9S,10S,12S,13R,14S,17R)-3,12-DIHYDROXY-7-KETO-10,13-DIMETHYL-1,2,3,4,5,6,8,9,11,12,14,15,16,17-TETRADECAHYDROCYCLOPENTA[A]PHENANTHREN-17-YL]VALERIC ACID 1390945 4427716 883367 312531 119374
PROGESTERONE 440628 2037184 52353 22481 23882
(E)-4-HYDROXYNON-2-ENOIC ACID 1225951 7359497 221579 202435 568401
LEUCINE 210337808 1355688832 65797 931918 384995
METHYL 9Z-TETRADECENOATE 8279253 5366210 6935348 8451438 4539381
4-METHOXYBENZOIC ACID [(1S,3R,3AS,4S,8AR)-1,3-DIHYDROXY-3-ISOPROPYL-6,8A-DIMETHYL-1,2,3A,4,5,8-HEXAHYDROAZULEN-4-YL] ESTER 822593 5578909 52925 127273 124478
3-HEPTYL-3,6-DIHYDRO-1H-FURO[3,4-C]FURAN-4-ONE 6176449 49158820 192378 181580 80668
2,3-DIHYDROXYPROPYL (9E)-OCTADEC-9-ENOATE 1256591744 1017218880 1203929088 1617046144 1435459072
2-AMINO-2-(P-TOLYL)ACETIC ACID 13841636 741756 1764177 337577 1116454
DIETHYLHEXYL ADIPATE 32072174 26918050 33201048 61023668 44896236
(Z)-2-METHYLBUT-2-ENOIC ACID [(4R,6R)-6-ISOVALERYLOXY-11-KETO-3,3,7,9-TETRAMETHYL-4-TRICYCLO[5.4.0.02,8]UNDEC-9-ENYL] ESTER 179496 326470 52002 77001 224626
ERYTHRONO-1,4-LACTONE 301219 23501168 126507 13424 137961
L-PROLYL-L-GLUTAMINE 59153036 36320296 88774 1091689 627651
4-(3,12,14-TRIHYDROXY-10,13-DIMETHYL-HEXADECAHYDRO-CYCLOPENTA[A]PHENANTHREN-17-YL)-5H-FURAN-2-ONE 334460 879703 161453 22286 33470
2,4,6-TRIMETHYL-N-[2-(TRIFLUOROMETHYL)PHENYL]BENZENESULFONAMIDE 10807256 8943896 1209596 3364484 3471374
(2S)-2-AMMONIO-3-(4-TERT-BUTOXYPHENYL)PROPIONATE 13840732 1170862 1766220 1054255 1126968
(2-AMINOETHOXY)[(2R)-2,3-BIS[(9Z,12Z)-OCTADECA-9,12-DIENOYLOXY]PROPOXY]PHOSPHINIC ACID 11574271 9348628 11652572 15076006 14871440
(1R,3AR,8S,8AS)-1-ISOPROPYL-3A,6-DIMETHYL-2,3,4,7,8,8A-HEXAHYDROAZULENE-1,8-DIOL 703360 3812123 188699 298054 65388
FASCICULIC ACID B 1441687 1092468 615789 1147532 1102802
(Z)-7-[(1S,2S,3S,5R)-3-[(4-IODOPHENYL)SULFONYLAMINO]-6,6-DIMETHYL-NORPINAN-2-YL]HEPT-5-ENOIC ACID 13855 476565 80678 135529 881699
3-AZANYL-5-(MORPHOLIN-4-YLMETHYL)-1,3-OXAZOLIDIN-2-ONE 105225536 154262832 7397 175055 232670
(4-HYDROXY-1-METHYL-4-PHENYL-3-PIPERIDYL)-PHENYL-METHANONE 1813466 8560290 939146 68100 7691.1
GLUCOSAN 10844178 13434072 9331524 3973210 2258667
TRANS-TRANS-MUCONIC ACID 435066 2510877 45949876 6713 23850
3,3-DIPHENYLBENZO[F]CHROMENE 10150409 1704799 1538189 1927513 1706077
XANTHOSINE 61291136 304626336 7397 6713 1992
CAR(3:0) 8290447 68124144 62192 43014 124249
(E)-3-(2,4-DIMETHYLPHENYL)ACRYLIC ACID 1923823 2290655 1572671 1995771 2007182
JUNIPERIC ACID 6700360 44101292 139748 126583 183991
2-HYDROXYPHENETHYLAMINE 284684 958901 7397 6713 7691.1
(3AR,4R,5R,6AS)-5-HYDROXY-4-[(1E,3S)-3-HYDROXYOCT-1-EN-1-YL]-HEXAHYDRO-2H-CYCLOPENTA[B]FURAN-2-ONE 2986894 4060873 3261817 4752207 4172550
2-ISOTHIOCYANATOBENZOIC ACID METHYL ESTER 384967 4463512 2123 6713 7691.1
(3S,5S,8R,9R,10S,13S,14S)-3-HYDROXY-13-METHYL-2,3,4,5,6,7,8,9,10,11,12,14,15,16-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-ONE 3275553 4786477 2836668 521500 696484
ECDYSONE 1146727 1334150 1315336 1703702 1451635
3-PHENYL-3-[(2-PHENYLACETYL)AMINO]PROPIONIC ACID 11826429 54051924 1446751 1337130 1527580
(3S,4R,4AS,8AS)-4-[2-(FURAN-3-YL)ETHYL]-4-HYDROXY-3,4A,8,8-TETRAMETHYL-1,3,5,6,7,8A-HEXAHYDRONAPHTHALEN-2-ONE 119078 1093676 9394 12073 16610
TETRAETHYLENE GLYCOL 8993769 34688160 6753324 9227245 21137316
CIS-VACCENIC ACID 59501540 32940924 15585012 141144848 17804338
(2S,3R)-5-KETO-4-METHYLENE-2-OCTYL-TETRAHYDROFURAN-3-CARBOXYLIC ACID 6013986 6139747 6220296 6913348 7477002
5-PROPYLOXOLAN-2-ONE 2830367 19986576 2272063 154172 2241017
(6R,8R,9S,10R,13S,14S,17S)-6,17-DIHYDROXY-10,13-DIMETHYL-6,7,8,9,11,12,14,15,16,17-DECAHYDROCYCLOPENTA[A]PHENANTHREN-3-ONE 853048 3851583 299333 47746 184444
1-DIPHENYLPHOSPHORYLCYCLOBUTANECARBOXYLIC ACID 2760459 36536340 7397 7529 7691.1
2-OCT-7-ENYLGLUTARIC ACID 569097 652065 527892 1017261 898127
L-LEUCYL-L-PROLINE 693939 5546368 25255 25409 46762
3-AMINO-4-(4-HYDROXYPHENYL)BUTYRIC ACID 31965850 198250064 7397 6713 2458528
TAUROCHOLIC ACID 2478290 1252134 2326003 49529964 2694428
3-PYRIDIN-1-IUM-3-YLPROPIONATE 4803342 58542080 673 10112 7697
ACEXAMIC ACID 361692960 1428883584 6065718 386674 7897582
N-(4-ACETYLPHENYL)-4-METHYL-BENZAMIDE 17099944 71089768 786293 129831 390772
BISABOLOL OXIDE A 357874 1554473 291527 347441 217337
[4-(AMINOMETHYL)PHENYL]METHANOL 216352224 1696157440 104870 724829 29950
2-[(2-AMINO-6-OXO-6,9-DIHYDRO-3H-PURIN-9-YL)METHOXY]-3-HYDROXYPROPYL (2S)-2-AMINO-3-METHYLBUTANOATE 6179119 39206892 30980 47647 49373
DOPA 41343844 276674944 7397 6713 7691.1
TRIS(2-BUTOXYETHYL) PHOSPHATE 5693263 20317160 4181803 8009217 6513628
(Z)-7-[(1S,2R,3R)-2-[(E,3S)-4-CYCLOHEXYL-3-HYDROXY-BUT-1-ENYL]-3-HYDROXY-5-KETO-CYCLOPENTYL]HEPT-5-ENOIC ACID 155198 7433361 52353 24456 6736
3-[N-(2-HYDROXYETHYL)ANILINO]PROPIONITRILE 3145547 33712500 7397 6713 7691.1
(3S)-3-METHYL-OXACYCLOTETRADECAN-2-ONE 4946804 6441417 5009268 4169923 3835643
3-METHYLDIOXYINDOLE 2173436 10819477 74422 62090 65727
1,4,7,10,13,16-HEXAOXACYCLOOCTADECANE 1643949 9437168 944704 205237 328233
(3S,8R,9S,10R,13S,14S)-3-HYDROXY-10,13-DIMETHYL-1,2,3,4,7,8,9,11,12,14-DECAHYDROCYCLOPENTA[A]PHENANTHREN-17-ONE 5016062 4108570 4988760 19424074 6052812
2-HYDROXY-3-(1H-INDOL-3-YL)PROPANOIC ACID 601753 2261481 311864 66547 60874
(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 4546596 43642896 322482 187937 279993
(4S)-4-AMINO-4-{[(1S)-1-CARBOXY-2-PHENYLETHYL]CARBAMOYL}BUTANOIC ACID 589578 5420749 7397 6713 7691.1
CIS-JASMONE 570432 4770487 216657 146109 93846
2-[(2-AMMONIOACETYL)AMINO]HEXANOATE 98284048 683898048 188308 187649 429580
(9Z,14Z)-12,13,16-TRIHYDROXYOCTADECA-9,14-DIENOIC ACID METHYL ESTER 2846515 20436776 850427 250390 153851
TRIPHENYL PHOSPHATE 4368047 9757651 3648684 4939451 4007725
DIMETHYLARGININE 745695296 2958412288 7397 3244514 2860480
1-CYCLOHEXYL-3-(2-PHENYLETHYL)UREA 3195401 19429612 360774 373125 99683
4-ISOPROPYLCYCLOHEXANECARBOXYLIC ACID 4545216 534962 310731 2236549 1133392
(3S,5S,8R,9S,10S,13S,14S)-3-HYDROXY-10,13-DIMETHYL-1-METHYLENE-3,4,5,6,7,8,9,11,12,14,15,16-DODECAHYDRO-2H-CYCLOPENTA[A]PHENANTHREN-17-ONE 982312 2582138 653324 289288 652910
3-METHYL-6-(PROPAN-2-YL)CYCLOHEX-2-EN-1-ONE 3970 4448924 7397 6713 5089
2-CYCLOHEXYL-2-OXIDANYL-2-PHENYL-ETHANOIC ACID 417209 2557013 219824 281273 256121
EMPENTHRIN 2094499 19172932 3107115 3889406 1973418
(E)-3-(5-ISOPROPYL-3-KETO-4,5,6,7-TETRAHYDRO-1H-ISOBENZOFURAN-4-YL)-2-METHYLOL-ACRYLIC ACID 857497 445125 248540 767682 550666
3,4-DIHYDROISOCARBOSTYRIL 3835206 28070726 54492 101741 57271
MYRISTOLEIC ACID 510915 1834592 665835 3164681 2309320
7-OXABICYCLO[4.1.0]HEPTANE-3-CARBOXYLIC ACID 7-OXABICYCLO[4.1.0]HEPTAN-3-YLMETHYL ESTER 12249278 86127528 13796 7363 10259
6-HEXYLOXAN-2-ONE 774436 2244482 717257 250378 143285
3-SEC-BUTYL-2,3,6,7,8,8A-HEXAHYDROPYRROLO[1,2-A]PYRAZINE-1,4-QUINONE 2204081 15728468 108488 197134 167604
(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-DIHYDROXY-10,13-DIMETHYL-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL]VALERIC ACID METHYL ESTER 138703 79278 887082 36381844 277252
(3S)-3-[(1S,4R)-4-METHYL-1-(2-METHYLPROPANOYL)-3-OXOCYCLOHEXYL]BUTANOIC ACID 1629092 13175145 547232 373891 669009
N-(1-ADAMANTYL)QUINOXALINE-2-CARBOXAMIDE 525822 6114073 6516 13458 10186
2,5,8,11-TETRAOXATRIDECAN-13-OL 28814 567151 85973 31069 394759
BIS(2,6-DIMETHYLHEPTAN-4-YL) BENZENE-1,2-DICARBOXYLATE 32007764 27903464 30969882 59576948 42623940
2,5,8,11,14-PENTAOXAPENTADECANE 1136841 8764389 80851 44660 36837
7A,17-DIMETHYL-5B-ANDROSTANE-3A,17B-DIOL 2846515 20434342 850427 250390 153851
2,5-DITERT-BUTYL-P-BENZOQUINONE 2333494 1904015 1758178 1068642 2152270
2-(7-HYDROXY-6-METHYL-OCTYL)-2H-FURAN-5-ONE 476345 1343372 75543 231486 253773
1,2,3,3-TETRAMETHYLNORBORNAN-2-OL 884793 4347761 1145247 136639 732014
SEBACIC ACID DIMETHYL ESTER 471834 2230008 318942 308077 531912
INDOLINE-4-CARBOXYLIC ACID METHYL ESTER 15377808 92572088 119883 173208 254823
N-PHENYLBENZENE-1,4-DIAMINE 854952 4681278 5424 4239 5312
ADIPIC ACID BIS(7-METHYLOCTYL) ESTER 42634 183714 42916 276949 272233
3-[(E)-2-NITROPROP-1-ENYL]-1H-INDOLE 5207269 39119652 46509 31316 21188
ASPIRIN 207050912 3774962 1126434 4640659 3058499
5BETA-ANDROSTANE-3BETA,17BETA-DIOL 6318020 6072226 6942326 6361965 8966063
2-(O-TOLYL)AZEPANE 6162905 25092994 176215 167317 159068
3-(2-HYDROXYPHENYL)PROPANOIC ACID 4164509 26622356 465250 208569 7691.1
3-HYDROXYADAMANTANE-1-CARBOXYLIC ACID 1815698 1421092 2224244 2330641 2178970
(2E)-1-(2,6-DIHYDROXY-4-METHOXYPHENYL)-3-PHENYLPROP-2-EN-1-ONE 4254178 32989106 10153 8852 7691.1
2-(DIMETHYLAMINO)BENZALDEHYDE 45814352 2596203 37195 1965097 166277
(2S)-2-AMINO-3-(4-HYDROXYPHENYL)PROPIONIC ACID TERT-BUTYL ESTER 4043546 9639294 2012427 1701482 2292140
N-(2,5-DIMETHYLPHENYL)-2-ETHYL-HEXANAMIDE 32378022 11799346 14837884 6713 7691.1
PHENYLACETALDEHYDE 25197902 204004768 169055 53927 83595
OXYBENZONE 133567992 62540740 459852 455231 453240
2-[[2-(1H-INDOL-3-YL)ACETYL]AMINO]PROPIONIC ACID 1474905 4678909 150305 56746 68291
(E)-3,10-DIHYDROXY-4,9-DIMETHYL-DODEC-6-ENEDIOIC ACID 568957 5238464 439383 42601 59276
2-(2-AMINO-3-METHYLBUTANAMIDO)-3-PHENYLPROPANOIC ACID 185932336 1481273984 197178 1116659 740411
6-METHOXY-1H-BENZIMIDAZOLE-2-CARBOXYLIC ACID 2442378 32027540 26558 29677 15969
2-[4-(2-METHYLPROPYL)PHENYL]PROPANOIC ACID 624243 275517 94974 86581 813712
ADIPIC ACID DIHEXYL ESTER 4185244 17804624 47525 79784 69383
12-(CYCLOHEXYLCARBAMOYLAMINO)LAURIC ACID 3032533 23638150 705508 878934 774528
N,N-BIS(PHENYLMETHYL)-N'-PROP-2-ENYLCARBAMIMIDOTHIOIC ACID 1143819 165999 99749240 12951544 7691.1
N-BUTYLBENZENESULFONAMIDE 180249 514309 507826 587989 109678
(Z)-2-OCT-7-ENYLPENT-2-ENEDIOIC ACID 5493593 6322259 5480298 8453078 7417466
PRO PHE 896261 7900346 4720 7038 6402
3-METHYL-6-SEC-BUTYL-PIPERAZINE-2,5-QUINONE 665961 3353874 76278 169172 270025
3-(7-METHYLOCTYL)-3,6-DIHYDRO-1H-FURO[3,4-C]FURAN-4-ONE 819576 1842676 263804 541209 810333
4-{1-HYDROXY-2-[(PROPAN-2-YL)AMINO]ETHYL}BENZENE-1,2-DIOL 304705 710584 1221865 763796 1327217
THIAMINE 14826830 2180519 6066 5061 699
3-METHOXYCYCLOHEXANECARBOXYLIC ACID 13107422 736880 392062 476851 1864142
8-[(E)-3-HYDROXYBUT-1-ENYL]-1,5-DIMETHYL-6-OXABICYCLO[3.2.1]OCTANE-3,8-DIOL 79799 1408553 93275 754751 486215
N-(4-ANILINOPHENYL)-4-METHYL-BENZENESULFONAMIDE 1694556 6686316 18311 22806 28120
5-[(E)-3-HYDROXY-3-METHYL-BUT-1-ENYL]-2-METHYL-CYCLOHEX-5-ENE-1,2,4-TRIOL 1971190 1236775 601465 1285578 1157217
[(2R,3R,5R)-5-ADENIN-9-YL-4-HYDROXY-2-METHYLOL-TETRAHYDROFURAN-3-YL] DIHYDROGEN PHOSPHATE 868043 5182532 125319 345796 147134
N-(O-CUMENYLTHIOCARBAMOYL)BENZAMIDE 245403 273257 7397 1585114 1663167
(5E,9E)-6,10,14-TRIMETHYLPENTADECA-5,9,13-TRIEN-2-ONE 995777 2764806 482207 1008751 626460
TRENBOLONE 14209717 14595176 14952506 11963040 10767110
2-[(2R)-2-HYDROXYCYCLOHEXYL]ACETIC ACID 2010010 2875595 298721 497107 157335
PHOSPHORIC ACID 215872624 18655198 278096576 269125 288310
N-[[4-(TRIFLUOROMETHYL)PHENYL]THIOCARBAMOYL]BENZAMIDE 245403 1158645 7397 1562093 974920
N-(PROPYLTHIOCARBAMOYL)BENZAMIDE 527336 1158645 7397 1562093 974920
APHIDICOLIN 2308476 6683461 439979 1373280 609300
(2-AMINO-6-CHLORO-PYRIMIDIN-4-YL)-(4-METHYLBENZYL)AMINE 4003931 19614458 255503 176660 212781
2-(DIBENZYLCARBAMOYL)BENZOIC ACID 27833822 141509488 7397 6713 7691.1
(2S)-2-HYDROXY-2-PHENYLPROPANOIC ACID 4150811 26576438 53294 305904 7691.1
5ALPHA-ANDROSTANE-3BETA,6ALPHA,17BETA-TRIOL 1418274 1654482 605096 247270 715770
(2S)-2-({9-[(2R,3R,4S,5R)-3,4-DIHYDROXY-5-[(PHOSPHONOOXY)METHYL]OXOLAN-2-YL]-9H-PURIN-6-YL}AMINO)BUTANEDIOIC ACID 897852 8139509 7397 4779 7691.1
7B-HYDROXYDEHYDROEPIANDROSTERONE 1504015 1366898 1091203 1733506 1426774
2-(ISOVALERYLAMINO)-3-METHYL-BUTYRIC ACID 81641464 546950464 7397 289203 114013
(2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-DIHYDROXY-4-METHYLOL-TETRAHYDROFURAN-2-YL]OXYMETHYL]-6-(1H-INDOL-3-YLOXY)TETRAHYDROPYRAN-3,4,5-TRIOL 1697747 10268526 181028 62725 168631
1H-INDOLE-2,3-DIOL 6857487 26185194 41717 27763 21464
3-METHYLBUTYRIC ACID [(1S,6S,7R)-6-ACETOXY-1-ISOVALERYLOXY-SPIRO[4A,5,6,7A-TETRAHYDRO-1H-CYCLOPENTA[C]PYRAN-7,2'-OXIRANE]-4-YL]METHYL ESTER 1450165 10624065 110608 112921 171456
2-[(2-OXOINDOL-3-YL)AMINO]ISOINDOLE-1,3-DIONE 1576914 16484392 1249707 19327 119610
(2-COUMARAN-5-YL-1-METHYL-ETHYL)-METHYL-AMINE 3012147 2553828 3031277 708986 858321
2-HYDROXYCINNAMIC ACID 7217356 47357524 119046 97496 43374
3,4-DIMETHYLBENZALDEHYDE 44783184 134219568 66871 241331 385544
(4R)-4-[(E)-4-HYDROXY-3-[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-BUT-1-ENYL]-3,5,5-TRIMETHYL-CYCLOHEX-2-EN-1-ONE 103162 2808375 261657 783194 354749
KYNURAMINE 3835206 28070726 54492 101741 57271
(2R,3R,4S,5S,6R)-2-[3-(4-HYDROXY-2,6,6-TRIMETHYL-CYCLOHEXEN-1-YL)-1-METHYL-PROPOXY]-6-METHYLOL-TETRAHYDROPYRAN-3,4,5-TRIOL 3425562 5527499 5053718 3459503 3727801
6-PHENYLTHIOMORPHOLIN-3-ONE 216043632 1698155392 155268 87176 410057
4-(PROP-1-EN-2-YL)CYCLOHEX-1-ENE-1-CARBALDEHYDE 142040 302785 77707 94966 189250
6-METHYLOXAN-2-ONE 693138 3497742 1832519 163520 786629
2,3,4,5-TETRAHYDRO-1H-2-BENZAZEPINE 53853580 82121648 133711 1203041 1678903
ETHYL N-ACETYL-L-TYROSINATE 31919846 198033056 7397 6713 2455775
4-CHLORO-2-NITRO-N-(P-TOLYL)BENZAMIDE 12107329 152806 4879 5651 5694
4-KETOPIMELIC ACID 9639239 43221008 1662478 206511 173334
4-METHYLBENZAMIDE 2630802 15495884 3465644 6713 2621372
TERT-BUTYL 2-OXOPIPERIDINE-1-CARBOXYLATE 51455552 256066320 1991646 6713 5202970
2-(BENZOYLOXY)PROPYL BENZOATE 4891017 18721526 3427023 3673331 3490369
N6-CARBAMOYL-L-THREONYLADENOSINE 1439316 11346637 6149 6713 7691.1
3-BENZAMIDO-2-HYDROXY-3-PHENYL-PROPIONIC ACID METHYL ESTER 1400750 2723591 7397 433493 1206123
ALPHA-IONONE 16915480 19327782 21439622 26714474 25544268
(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 93242 468032000 93838 132375 76568
5-[4-[(E)-3-CARBOXY-3-HYDROXYPROP-1-ENYL]-4-HYDROXY-3,3,5-TRIMETHYLCYCLOHEXYL]OXY-3-HYDROXY-3-METHYL-5-OXOPENTANOIC ACID 518188 3338396 177030 198090 453412
(E)-4-ANILINO-4-KETO-BUT-2-ENOIC ACID 1903998 13664459 32057 42441 280090
2-(14-METHYLPENTADECANOYLAMINO)-3-PHENYL-PROPIONIC ACID 216043632 1698155392 155268 87176 410057
5'-METHYLTHIOADENOSINE 180732 5641045 6831 6713 7691.1
3,4-DIMETHYLBESYLIC ACID 53853580 82121648 133711 1203041 1678903
LOLIOLIDE 2536234 17929396 41173 169186 138103
3-(4-PIPERIDYL)PROPIONIC ACID ETHYL ESTER 9537986 89684968 89167 661983 751830
DECAMETHYL-1,3,5,7,9,2,4,6,8,10-PENTAOXAPENTASILECANE 12828666 11090953 11542333 42923232 27824704
2-[[5-AMINO-1-[3,4-DIHYDROXY-5-(HYDROXYMETHYL)TETRAHYDROFURAN-2-YL]IMIDAZOLE-4-CARBONYL]AMINO]BUTANEDIOIC ACID 783926 2024761 5934 4431 7691.1
2-[2-(1H-INDOL-3-YL)ACETAMIDO]ACETIC ACID 3098458 15141218 71551 72017 69009
(2-TRANS,6-TRANS)-FARNESAL 277862 3332543 229337 202524 91793
3-MORPHOLINO-N-PHENYL-PROPIONAMIDE 7204946 51509456 1914889 6713 1724581
N-(1-METHYL-2-PHENYL-ETHYL)ACETAMIDE 3927074 6300922 1225441 4348309 887880
1-(2-HYDROXY-4,5-DIMETHYL-PHENYL)ETHANONE 19430098 147566848 298467 298256 214549
(5E)-5-(3-HYDROXYBENZYLIDENE)-2-THIOXO-THIAZOLIDIN-4-ONE 7208858 47303800 41568 68485 122071
N-[2-(1H-INDOL-3-YL)ETHYL]NICOTINAMIDE 2239176 17806746 29885 66381 64815
2,6-DIAMINO-4-(PIPERIDIN-1-YL)PYRIMIDIN-1-IUM-1-OLATE 7107403 6740431 7636305 235886 8075696
1,3,3A,4,5,6,7,8,9,10,11,12,13,13A-TETRADECAHYDROCYCLODODECA[C]FURAN 1078765 7974469 484523 100674 242974
1-METHYL-1H,2H,3H,4H,9H-PYRIDO[3,4-B]INDOLE-3-CARBOXYLIC ACID 83890688 650670912 55432 106158 95622
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
(2R)-2-(3-ACETAMIDOPROPANAMIDO)-3-(1H-IMIDAZOL-5-YL)PROPANOIC ACID MSI1 InSource 1.075 269.0746 [M+H]+ 20 2.764 372415 0.479 Acetylcarnosine (2R)-2-(3-acetamidopropanamido)-3-(1H-imidazol-5-yl)propanoic acid HMDB0012881 HMDB C11H16N4O4 BKAYIFDRRZZKNF-SECBINFHSA-N CC(=O)NCCC(=O)N[C@H](CC1=CN=CN1)C(O)=O 628 0.747 802 998 MONA Organic compounds Organic acids and derivatives Peptidomimetics Hybrid peptides Hybrid peptides 1.17
N-ACETYLTYROSINE MSI1 Regular 3.17 224.0918 [M+H]+ 20 1.425 3462953 0.806 N-Acetyl-L-tyrosine (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoic acid N-acetyltyrosine HMDB0000866 HMDB C11H13NO4 CAHKINHBCWCHCF-JTQLQIEISA-N CC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O 993 0.937 994 997 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Tyrosine and derivatives 3.45
N-ACETYLPHENYLALANINE MSI1 Regular 4.796 208.0968 [M+H]+ 20 1.044 4550166 0.924 N-acetylphenylalanine N-acetylphenylalanine CHEBI:21626 ChEBI C11H13NO3 CBQJSKKFNMDLON-UHFFFAOYSA-N CC(=O)NC(Cc1ccccc1)C(O)=O 965 0.795 979 996 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Phenylalanine and derivatives 4.55
(2R)-2-AMINOBUTANEDIOIC ACID MSI1 Regular 1.058 134.0445 [M+H]+ 20 1.253 2134560 0.839 D-Aspartic acid (2R)-2-aminobutanedioic acid HMDB0006483 HMDB C4H7NO4 CKLJMWTZIZZHCS-UWTATZPHSA-N N[C@H](CC(O)=O)C(O)=O 809 0.93 943 999 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aspartic acid and derivatives 0.48
PHENYLALANINE MSI1 Regular 2.355 166.0862 [M+H]+ 20 0.547 27264075 0.966 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 897 0.937 985 999 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Phenylalanine and derivatives 2.41
CARNOSINE MSI1 InSource 0.935 269.0743 [M+H]+ 40 2.328 135013 0.918 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 829 0.74 862 987 MONA Organic compounds Organic acids and derivatives Peptidomimetics Hybrid peptides Hybrid peptides 0.45
CREATINE MSI1 Regular 0.68 154.0587 [M+Na]+ 20 0.745 1043092 0.944 Creatine 2-(N-methylcarbamimidamido)acetic acid Creatine HMDB0000064 HMDB C4H9N3O2 CVSVTCORWBXHQV-UHFFFAOYSA-N CN(CC(O)=O)C(N)=N 497 0.879 989 995 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alpha amino acids and derivatives 0.6
1,2,3-TRIETHYL 2-HYDROXYPROPANE-1,2,3-TRICARBOXYLATE MSI1 Regular 6.599 277.1282 [M+H]+ 20 1.526 537764 0.706 Triethyl citrate 1,2,3-triethyl 2-hydroxypropane-1,2,3-tricarboxylate HMDB0034263 HMDB C12H20O7 DOOTYTYQINUNNV-UHFFFAOYSA-N CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC 511 0.745 843 922 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Tricarboxylic acids and derivatives Tricarboxylic acids and derivatives 5.96
5-HYDROXYINDOLEACETIC ACID MSI1 Regular 3.187 192.0655 [M+H]+ 40 2.491 18253783 0.964 5-Hydroxyindoleacetic acid 2-(5-hydroxy-1H-indol-3-yl)acetic acid 5-Hydroxyindoleacetic acid HMDB0000763 HMDB C10H9NO3 DUUGKQCEGZLZNO-UHFFFAOYSA-N OC(=O)CC1=CNC2=CC=C(O)C=C12 964 0.888 976 984 NIST17 MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Indole-3-acetic acid derivatives 3.62
TRIDECANEDIOIC ACID MSI1 Regular 8.615 227.1645 [M+H-H2O]+ 20 3.538 483435 0.48 1,11-Undecanedicarboxylic acid tridecanedioic acid Tridecanedioic acid HMDB0002327 HMDB C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N OC(=O)CCCCCCCCCCCC(O)=O 633 0.707 716 843 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 8.12
XANTHURENIC ACID MSI1 InSource 3.168 206.0448 [M+H]+ 20 1.928 740119 0.696 Xanthurenic acid 4,8-dihydroxyquinoline-2-carboxylic acid Xanthurenic acid HMDB0000881 HMDB C10H7NO4 FBZONXHGGPHHIY-UHFFFAOYSA-N OC(=O)C1=NC2=C(O)C=CC=C2C(O)=C1 620 0.666 805 951 NIST17 MSMS Organic compounds Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Quinoline carboxylic acids 2.99
METHIONINE MSI1 Regular 1.067 150.0583 [M+H]+ 20 1.774 39109152 0.968 L-Methionine (2S)-2-amino-4-(methylsulfanyl)butanoic acid Methionine HMDB0000696 HMDB C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N CSCC[C@H](N)C(O)=O 978 0.961 987 994 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Methionine and derivatives 1
3-[(2,4-DIHYDROXY-3,3-DIMETHYL-BUTANOYL)AMINO]PROPANOIC ACID MSI1 Regular 2.714 220.1179 [M+H]+ 20 2.217 3742623 0.943 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 975 0.959 970 975 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Beta amino acids and derivatives 2.51
L-ARABITOL MSI1 InSource 0.647 117.0737 [M+H-2H2O]+ 20 2.389 607487 0.472 L-Arabitol (2S,4S)-pentane-1,2,3,4,5-pentol L-Arabitol HMDB0001851 HMDB C5H12O5 HEBKCHPVOIAQTA-IMJSIDKUSA-N OC[C@H](O)C(O)[C@@H](O)CO 779 0.826 806 980 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Sugar alcohols 0.72
2-AZANIUMYL-3-(1-METHYL-1H-IMIDAZOL-5-YL)PROPANOATE MSI1 InSource 0.791 212.1028 [M+H]+ 40 2.183 658517 0.938 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 881 0.779 929 957 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Histidine and derivatives 0.6
UREIDOPROPIONIC ACID MSI1 Regular 1.014 115.0498 [M+H-H2O]+ 20 1.855 1238484 0.825 Ureidopropionic acid 3-(carbamoylamino)propanoic acid Ureidopropionic acid HMDB0000026 HMDB C4H8N2O3 JSJWCHRYRHKBBW-UHFFFAOYSA-N NC(=O)NCCC(O)=O 833 0.892 871 991 NIST17 MSMS Organic compounds Organic acids and derivatives Organic carbonic acids and derivatives Ureas Ureas 0.59
(2S)-4-CARBAMOYL-2-ACETAMIDOBUTANOIC ACID MSI1 Regular 1.03 189.0869 [M+H]+ 20 1.239 6228117 0.838 Aceglutamide (2S)-4-carbamoyl-2-acetamidobutanoic acid DB04167 DrugBank C7H12N2O4 KSMRODHGGIIXDV-YFKPBYRVSA-N CC(=O)N[C@@H](CCC(N)=O)C(O)=O 922 0.772 965 994 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Glutamine and derivatives 0.88
2-ACETAMIDOPROPIONIC ACID MSI1 Regular 1.504 132.0651 [M+H]+ 20 2.053 555140 0.666 N-Acetyl-DL-alanine 2-acetamidopropionic acid 7345 PubChem C5H9NO3 KTHDTJVBEPMMGL-UHFFFAOYSA-N CC(C(=O)O)NC(=O)C 538 0.8 759 950 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N-acyl-alpha amino acids 1.44
TRAUMATIC ACID MSI1 Regular 7.321 193.1223 [M+H-2H2O]+ 40 3.025 201779 0.488 Traumatic acid (2E)-dodec-2-enedioic acid Traumatic acid HMDB0000933 HMDB C12H20O4 MAZWDMBCPDUFDJ-VQHVLOKHSA-N OC(=O)CCCCCCCCC=CC(O)=O 593 0.667 732 905 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 7.53
VANILLIN MSI1 Regular 4.25 153.0545 [M+H]+ 20 2.616 842678 0.496 Vanillin 4-hydroxy-3-methoxybenzaldehyde Vanillin HMDB0012308 HMDB C8H8O3 MWOOGOJBHIARFG-UHFFFAOYSA-N COC1=CC(C=O)=CC=C1O 708 0.673 776 969 NIST17 MSMS Organic compounds Benzenoids Phenols Methoxyphenols Methoxyphenols 4.17
DEOXYURIDINE MSI1 Regular 1.696 251.0637 [M+Na]+ 20 0.822 5324971 0.979 Deoxyuridine 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione Deoxyuridine HMDB0000012 HMDB C9H12N2O5 MXHRCPNRJAMMIM-SHYZEUOFSA-N OC[C@H]1O[C@H](C[C@@H]1O)N1C=CC(=O)NC1=O 741 0.979 995 999 NIST17 MSMS Organic compounds Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2'-deoxyribonucleosides Pyrimidine 2'-deoxyribonucleosides 1.96
PYRIDOXAL 5'-PHOSPHATE MSI1 Regular 1.153 150.0549 [M+H-H3O4P]+ 40 2.709 665380 0.645 Pyridoxal 5'-phosphate [(4-formyl-5-hydroxy-6-methylpyridin-3-yl)methoxy]phosphonic acid Pyridoxal 5'-phosphate HMDB0001491 HMDB C8H10NO6P NGVDGCNFYWLIFO-UHFFFAOYSA-N CC1=NC=C(COP(O)(O)=O)C(C=O)=C1O 855 0.755 882 957 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyridine carboxaldehydes Pyridoxals and derivatives 1.4
DEOXYADENOSINE MSI1 Regular 1.931 252.1087 [M+H]+ 20 0.672 409371 0.984 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 572 0.724 950 999 NIST17 MSMS Organic compounds Nucleosides, nucleotides, and analogues Purine nucleosides Purine 2'-deoxyribonucleosides Purine 2'-deoxyribonucleosides 1.63
CYTOSINE MSI1 Regular 0.963 112.0504 [M+H]+ 80 1.22 1677007 0.975 Cytosine 6-amino-1,2-dihydropyrimidin-2-one Cytosine HMDB0000630 HMDB C4H5N3O OPTASPLRGRRNAP-UHFFFAOYSA-N NC1=CC=NC(=O)N1 491 0.808 905 941 MONA Organic compounds Organoheterocyclic compounds Diazines Pyrimidines and pyrimidine derivatives Pyrimidones 0.67
TYROSINE MSI1 Regular 1.456 182.0812 [M+H]+ 20 1.468 42955056 0.96 L-Tyrosine (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid Tyrosine HMDB0000158 HMDB C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N N[C@@H](CC1=CC=C(O)C=C1)C(O)=O 985 0.936 988 995 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Tyrosine and derivatives 1.7
CARNITINE MSI1 Regular 0.643 162.1122 [M+H]+ 40 1.015 793992 0.985 Carnitine 288 PubChem C7H15NO3 PHIQHXFUZVPYII-UHFFFAOYSA-N C[N+](C)(C)CC(CC(=O)[O-])O 720 0.833 969 970 NIST17 MSMS NA NA NA NA NA 1.1
QUINOLIN-4-OL MSI1 Regular 3.325 146.0601 [M+H]+ 80 2.668 613973 0.762 quinolin-4-ol quinolin-4-ol CHEBI:15815 ChEBI C9H7NO PMZDQRJGMBOQBF-UHFFFAOYSA-N Oc1ccnc2ccccc12 891 0.831 938 961 NIST17 MSMS Organic compounds Organoheterocyclic compounds Quinolines and derivatives Quinolones and derivatives Hydroquinolones 4.35
HIPPURIC ACID MSI1 Regular 3.593 180.0648 [M+H]+ 20 0.172 897093 0.878 Hippuric acid 2-(phenylformamido)acetic acid Hippuric acid HMDB0000714 HMDB C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N OC(=O)CNC(=O)C1=CC=CC=C1 590 0.965 974 999 MONA Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Hippuric acids 3.67
2-AMINO-3-(1H-INDOL-3-YL)PROPANOIC ACID MSI1 Regular 2.92 205.0972 [M+H]+ 20 1.039 42769686 0.979 (±)-Tryptophan 2-amino-3-(1H-indol-3-yl)propanoic acid HMDB0030396 HMDB C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-N NC(CC1=CNC2=C1C=CC=C2)C(O)=O 965 0.903 969 970 NIST17 MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Indolyl carboxylic acids and derivatives 2.68
PYRIDOXAL MSI1 Regular 1.16 168.0652 [M+H]+ 20 0.323 3726642 0.996 Pyridoxal 3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde Pyridoxal HMDB0001545 HMDB C8H9NO3 RADKZDMFGJYCBB-UHFFFAOYSA-N CC1=NC=C(CO)C(C=O)=C1O 612 0.96 991 999 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyridine carboxaldehydes Pyridoxals and derivatives 1.23
PALMITELAIDIC ACID MSI1 Regular 10.205 255.2314 [M+H]+ 20 3.725 525019 0.429 Palmitelaidic acid (9E)-hexadec-9-enoic acid Palmitelaidic Acid HMDB0012328 HMDB C16H30O2 SECPZKHBENQXJG-BQYQJAHWSA-N CCCCCCC=CCCCCCCCC(O)=O 714 0.767 771 949 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 10.03
INDOLEACETIC ACID MSI1 Regular 5.108 176.0706 [M+H]+ 20 0.382 1641263 0.91 Indoleacetic acid 2-(1H-indol-3-yl)acetic acid Indoleacetic acid HMDB0000197 HMDB C10H9NO2 SEOVTRFCIGRIMH-UHFFFAOYSA-N OC(=O)CC1=CNC2=C1C=CC=C2 610 0.948 999 999 MONA Organic compounds Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Indole-3-acetic acid derivatives 4.68
3-METHYL-HEXANEDIOIC ACID MSI1 Regular 3.99 143.0699 [M+H-H2O]+ 20 2.741 725726 0.666 3-methyl-adipic acid 3-methyl-hexanedioic acid LMFA01170095 LipidMaps C7H12O4 SYEOWUNSTUDKGM-UHFFFAOYSA-N C(CC(CCC(O)=O)C)(O)=O 523 0.711 655 892 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 4.26
DIMETHYL ADIPATE MSI1 Regular 5.685 143.07 [M+H-CH4O]+ 20 2.695 2602219 0.807 Dimethyl adipate 1,6-dimethyl hexanedioate Dimethyl adipate HMDB0041606 HMDB C8H14O4 UDSFAEKRVUSQDD-UHFFFAOYSA-N COC(=O)CCCCC(=O)OC 586 0.789 710 891 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty acid methyl esters 5.68
INOSINE MSI1 InSource 1.79 269.1076 [M+H]+ 20 0.719 12463009 0.549 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 480 0.904 836 863 NIST17 MSMS Organic compounds Nucleosides, nucleotides, and analogues Purine nucleosides NA Purine nucleosides 1.57
CYTARABINE MSI1 Regular 0.966 244.0928 [M+H]+ 20 0 8103827 0.993 Cytarabine 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-2-one Cytarabine HMDB0015122 HMDB C9H13N3O5 UHDGCWIWMRVCDJ-CCXZUQQUSA-N NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O 595 0.689 979 999 NIST17 MSMS Organic compounds Nucleosides, nucleotides, and analogues Pyrimidine nucleosides NA Pyrimidine nucleosides 0.98
DEXAMETHASONE MSI1 InSource 7.445 178.0578 [M+H]+ 20 0.554 22525362 0.964 Dexamethasone (1R,2S,10S,11S,13R,14R,15S,17S)-1-fluoro-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyltetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadeca-3,6-dien-5-one Dexamethasone HMDB0015364 HMDB C22H29FO5 UREBDLICKHMUKA-CXSFZGCWSA-N [H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C 468 0.67 775 780 MONA Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Hydroxysteroids 21-hydroxysteroids 7.18
4-ACETAMIDOBUTANOIC ACID MSI1 InSource 1.833 146.0808 [M+H]+ 20 1.395 430305 0.655 4-Acetamidobutanoic acid 4-acetamidobutanoic acid 4-Acetamidobutanoic acid HMDB0003681 HMDB C6H11NO3 UZTFMUBKZQVKLK-UHFFFAOYSA-N CC(=O)NCCCC(O)=O 603 0.722 932 998 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Gamma amino acids and derivatives 1.7
11-DEOXYCORTISOL MSI1 Regular 7.803 347.2218 [M+H]+ 40 3.079 308398 0.728 Cortexolone (1S,2R,10R,11S,14R,15S)-14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one 11-deoxycortisol HMDB0000015 HMDB C21H30O4 WHBHBVVOGNECLV-OBQKJFGGSA-N [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C 692 0.785 825 919 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Hydroxysteroids 21-hydroxysteroids 7.73
GLUTAMIC ACID MSI1 InSource 0.605 148.0798 [M+H]+ 20 2.18 190045 0.578 L-Glutamic acid (2S)-2-aminopentanedioic acid Glutamic acid HMDB0000148 HMDB C5H9NO4 WHUUTDBJXJRKMK-VKHMYHEASA-N N[C@@H](CCC(O)=O)C(O)=O 536 0.688 727 838 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Glutamic acid and derivatives 0.69
TRIGONELLINE MSI1 Regular 0.651 138.0548 [M+H]+ 80 2.876 437465 0.947 Trigonelline 1-methylpyridin-1-ium-3-carboxylate Trigonelline HMDB0000875 HMDB C7H7NO2 WWNNZCOKKKDOPX-UHFFFAOYSA-N C[N+]1=CC=CC(=C1)C([O-])=O 899 0.853 935 974 NIST17 MSMS Organic compounds Alkaloids and derivatives NA NA Alkaloids and derivatives 1.2
2-(ACETYLAMMONIO)-4-METHYL-VALERATE MSI1 Regular 4.669 156.1015 [M+H-H2O]+ 20 2.264 120061 0.53 AC1NQZOF 2-(acetylammonio)-4-methyl-valerate 5231552 PubChem C8H15NO3 WXNXCEHXYPACJF-UHFFFAOYSA-N CC(C)CC(C(=O)[O-])[NH2+]C(=O)C 403 0.668 667 930 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Leucine and derivatives 1.62
2-AMINO-4-(2-AMINOPHENYL)-4-OXOBUTANOIC ACID MSI1 Regular 2.136 209.0918 [M+H]+ 20 2.515 1253056 0.837 kynurenine 2-amino-4-(2-aminophenyl)-4-oxobutanoic acid CHEBI:28683 ChEBI C10H12N2O3 YGPSJZOEDVAXAB-UHFFFAOYSA-N NC(CC(=O)c1ccccc1N)C(O)=O 958 0.871 959 989 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Alkyl-phenylketones 1.82
10-HYDROXYDECANOIC ACID MSI1 InSource 7.157 193.1587 [M+H-2H2O]+ 40 2.951 209481 0.86 10-hydroxy capric acid 10-hydroxy-decanoic acid 10-hydroxydecanoic acid LMFA01050033 LipidMaps C10H20O3 YJCJVMMDTBEITC-UHFFFAOYSA-N C(CC(O)=O)CCCCCCCO 632 0.657 673 963 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 7.06
D-GLUTAMINE MSI1 Regular 0.598 147.0761 [M+H]+ 20 1.005 3206374 0.952 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 916 0.944 985 989 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues D-alpha-amino acids 0.73
(1R,2S)-3-OXO-2-(2'Z-PENTENYL)-CYCLOPENTANEACETIC ACID MSI1 Regular 6.985 211.1328 [M+H]+ 40 2.991 201586 0.649 (3R,7S)-iso-jasmonic acid (1R,2S)-3-oxo-2-(2'Z-pentenyl)-cyclopentaneacetic acid LMFA02020003 LipidMaps C12H18O3 ZNJFBWYDHIGLCU-QKMQQOOLSA-N C(O)(=O)C[C@H]1CCC([C@H]1C/C=CCC)=O 552 0.705 761 902 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Jasmonic acids 6.91
4,4,7A-TRIMETHYL-3A,5,6,7-TETRAHYDRO-3H-INDENE-1-CARBOXYLIC ACID MSI2A Regular 8.504 209.1536 [M+H]+ 40 2.972 175896 0.604 4,4,7a-Trimethyl-3a,5,6,7-tetrahydro-3H-indene-1-carboxylic acid 4,4,7a-trimethyl-3a,5,6,7-tetrahydro-3H-indene-1-carboxylic acid 51136570 PubChem C13H20O2 ACQRUPZAAPLQQP-UHFFFAOYSA-N CC1(CCCC2(C1CC=C2C(=O)O)C)C 568 0.685 733 874 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acids Carboxylic acids 8.29
3-METHYLCYCLOPENTADECAN-1-ONE MSI2A InSource 10.754 267.2678 [M+H]+ 20 3.254 621736 0.808 3-Methylcyclopentadecanone 3-methylcyclopentadecan-1-one HMDB0034181 HMDB C16H30O ALHUZKCOMYUFRB-UHFFFAOYSA-N CC1CCCCCCCCCCCCC(=O)C1 809 0.725 848 981 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Cyclic ketones 10.46
3BETA-ALLOTETRAHYDROCORTISOL MSI2A InSource 7.532 203.062 [M+H-H2O]+ 40 3.231 156364 0.472 3b-Allotetrahydrocortisol 2-hydroxy-1-[(1S,2S,5S,7S,10S,11S,14R,15S,17S)-5,14,17-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadecan-14-yl]ethan-1-one 3beta-Allotetrahydrocortisol HMDB0000314 HMDB C21H34O5 AODPIQQILQLWGS-VSJLKEFSSA-N [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@@H](O)CC[C@]12C 783 0.703 830 967 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Hydroxysteroids 21-hydroxysteroids 7.1
5-PHENYLOXAZOLIDIN-2-ONE MSI2A Regular 3.409 146.06 [M+H-H2O]+ 40 2.833 159087 0.636 5-Phenyl-2-oxazolidinone 5-phenyloxazolidin-2-one 202193 PubChem C9H9NO2 ARILQDNHZGKJBK-UHFFFAOYSA-N C1C(OC(=O)N1)C2=CC=CC=C2 740 0.717 856 910 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Azolidines Oxazolidines Oxazolidinones 4.28
1-(P-TOLYL)CYCLOPROPANECARBOXYLIC ACID MSI2A Regular 7.262 177.091 [M+H]+ 40 2.435 144946 0.385 1-(p-Tolyl)cyclopropanecarboxylic acid 1-(p-tolyl)cyclopropanecarboxylic acid 98639 PubChem C11H12O2 AYUGAOYMYXSOKU-UHFFFAOYSA-N CC1=CC=C(C=C1)C2(CC2)C(=O)O 802 0.683 874 945 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Toluenes Toluenes 6.99
1-[4-(DIMETHYLAMINO)PHENYL]ETHANOL MSI2A Regular 5.343 136.0756 [M+H-C2H6]+ 40 2.166 730668 0.86 1-[4-(Dimethylamino)phenyl]ethanol 1-[4-(dimethylamino)phenyl]ethanol 220541 PubChem C10H15NO BANBVMGOUBOEHA-UHFFFAOYSA-N CC(C1=CC=C(C=C1)N(C)C)O 632 0.702 740 821 NIST20 HighRes MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines Tertiary amines 5.44
(2S)-6-AMINO-2-[(2S)-2-AMINO-4-CARBOXYBUTANAMIDO]HEXANOIC ACID MSI2A InSource 0.995 130.0497 [M+2H]2+ 40 2.346 551934 0.535 Glutamyllysine (2S)-6-amino-2-[(2S)-2-amino-4-carboxybutanamido]hexanoic acid HMDB0004207 HMDB C11H21N3O5 BBBXWRGITSUJPB-YUMQZZPRSA-N NCCCC[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(O)=O 450 0.743 848 938 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 0.86
3-HYDROXYQUINUCLIDINE-3-CARBONITRILE MSI2A InSource 1.406 123.0439 [M+H]+ 40 2.079 1469872 0.763 3-Hydroxyquinuclidine-3-carbonitrile 3-hydroxyquinuclidine-3-carbonitrile 297283 PubChem C8H12N2O BEDKJKABPPDZNB-UHFFFAOYSA-N C1CN2CCC1C(C2)(C#N)O 756 0.661 841 908 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Quinuclidines Quinuclidines 1.92
(2E)-1-(2,6,6-TRIMETHYLCYCLOHEX-1-EN-1-YL)BUT-2-EN-1-ONE MSI2A Regular 8.841 193.1583 [M+H]+ 20 2.76 2442676 0.945 4-(2,6,6-Trimethylcyclohex-1-enyl)but-2-en-4-one (2E)-1-(2,6,6-trimethylcyclohex-1-en-1-yl)but-2-en-1-one HMDB0032541 HMDB C13H20O BGTBFNDXYDYBEY-FNORWQNLSA-N CC=CC(=O)C1=C(C)CCCC1(C)C 878 0.869 898 923 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Enones 8.83
(6E)-2,6,10-TRIMETHYLDODECA-6,11-DIENE-2,3,10-TRIOL MSI2A Regular 9.019 203.1794 [M+H-3H2O]+ 40 3.248 422485 0.386 2,6,10-Trimethyldodeca-6,11-diene-2,3,10-triol (6E)-2,6,10-trimethyldodeca-6,11-diene-2,3,10-triol 14139796 PubChem C15H28O3 BGUYVWYUIXKRDO-XYOKQWHBSA-N C/C(=CCCC(C)(C=C)O)/CCC(C(C)(C)O)O 833 0.777 873 942 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids 8.18
4-METHOXY-N'-(2-PHENYLACETYL)BENZOHYDRAZIDE MSI2A InSource 7.626 163.039 [M+H]+ 40 2.856 368210 0.536 4-Methoxy-N'-(phenylacetyl)benzohydrazide 4-methoxy-N'-(2-phenylacetyl)benzohydrazide 695069 PubChem C16H16N2O3 BJVRKPCYZSFHDT-UHFFFAOYSA-N COC1=CC=C(C=C1)C(=O)NNC(=O)CC2=CC=CC=C2 705 0.657 776 915 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenylacetamides Phenylacetamides 7.02
(3R,9R)-1,7-DIAZATRICYCLO[7.3.0.03,7]DODECANE-2,8-QUINONE MSI2A Regular 3.125 195.1128 [M+H]+ 40 0.839 2300161 0.823 (3R,9R)-1,7-Diazatricyclo[7.3.0.03,7]dodecane-2,8-dione (3R,9R)-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-quinone 6932481 PubChem C10H14N2O2 BKASXWPLSXFART-HTQZYQBOSA-N C1C[C@@H]2C(=O)N3CCC[C@@H]3C(=O)N2C1 754 0.803 978 998 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 3.09
1-[(2R,4S,5R)-4-FLUORO-5-METHYLOL-TETRAHYDROFURAN-2-YL]PYRIMIDINE-2,4-QUINONE MSI2A Regular 1.771 113.0345 [M+H-C5H7FO2]+ 40 2.367 93664 0.782 2',3'-Dideoxy-3'-fluorouridine 1-[(2R,4S,5R)-4-fluoro-5-methylol-tetrahydrofuran-2-yl]pyrimidine-2,4-quinone 162450 PubChem C9H11FN2O4 BKIUEHLYJFLWPK-SHYZEUOFSA-N C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)CO)F 415 0.66 673 951 NIST20 HighRes MSMS Organic compounds Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Pyrimidine 2',3'-dideoxyribonucleosides 2.57
3-AMINO-2-METHYL-N-THIAZOL-2-YL-BENZAMIDE MSI2A InSource 4.271 209.1074 [M+H]+ 40 2.564 145855 0.534 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 780 0.665 857 927 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Aminobenzoic acids and derivatives 3.83
2-(2-METHYLCOUMARAN-5-YL)ACETIC ACID MSI2A InSource 5.294 236.1644 [M+H]+ 40 2.911 237729 0.947 (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 683 0.715 832 917 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Coumarans Coumarans 5.65
2-AZANIUMYL-3-(1-METHYL-1H-IMIDAZOL-4-YL)PROPANOATE MSI2A InSource 0.891 212.103 [M+H]+ 40 2.629 1462435 0.573 1-methylhistidine zwitterion 2-azaniumyl-3-(1-methyl-1H-imidazol-4-yl)propanoate CHEBI:133608 ChEBI C7H11N3O2 BRMWTNUJHUMWMS-UHFFFAOYSA-N [O-]C(=O)C([NH3+])CC=1N=CN(C1)C 951 0.88 957 985 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Histidine and derivatives 0.63
(3R)-3-[(5-CARBOXYPENTANOYL)OXY]-4-(TRIMETHYLAZANIUMYL)BUTANOATE MSI2A Regular 2.231 290.1602 [M+H]+ 40 1.626 784518 0.974 O-adipoyl-L-carnitine (3R)-3-[(5-carboxypentanoyl)oxy]-4-(trimethylazaniumyl)butanoate CHEBI:86507 ChEBI C13H23NO6 BSVHAXJKBCWVDA-SNVBAGLBSA-N C[N+](C)(C)C[C@@H](CC([O-])=O)OC(=O)CCCCC(O)=O 946 0.747 974 992 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Acyl carnitines 2.69
2-METHYLACRYLIC ACID [(1R,3R,4S,6S,8R,9R,10S,11S)-8-HYDROXY-7,13-DIKETO-9-METHACRYLOYLOXY-3,8-DIMETHYL-12-METHYLENE-5,14-DIOXATRICYCLO[9.3.0.04,6]TETRADECAN-10-YL] ESTER MSI2A Regular 7.869 231.1014 [M+H-C9H14O6]+ 40 3.11 339617 0.759 [(1R,3R,4S,6S,8R,9R,10S,11S)-8-Hydroxy-3,8-dimethyl-12-methylidene-9-(2-methylprop-2-enoyloxy)-7,13-dioxo-5,14-dioxatricyclo[9.3.0.04,6]tetradecan-10-yl] 2-methylprop-2-enoate 2-methylacrylic acid [(1R,3R,4S,6S,8R,9R,10S,11S)-8-hydroxy-7,13-diketo-9-methacryloyloxy-3,8-dimethyl-12-methylene-5,14-dioxatricyclo[9.3.0.04,6]tetradecan-10-yl] ester 24011663 PubChem C23H28O9 BWAZUXQZSXFTJK-VPTIGGDOSA-N C[C@@H]1C[C@@H]2[C@@H]([C@@H]([C@H]([C@@](C(=O)[C@@H]3[C@H]1O3)(C)O)OC(=O)C(=C)C)OC(=O)C(=C)C)C(=C)C(=O)O2 533 0.663 754 878 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene lactones Sesquiterpene lactones 8.06
3,4,5-TRIHYDROXYBENZOIC ACID [3,4,5-TRIHYDROXY-6-[3-(4-KETO-2,6,6-TRIMETHYL-CYCLOHEX-2-EN-1-YL)-1-METHYL-PROPOXY]TETRAHYDROPYRAN-2-YL]METHYL ESTER MSI2A Regular 7.758 211.1693 [M+H-C13H14O9]+ 20 3.362 853028 0.645 [3,4,5-Trihydroxy-6-[4-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)butan-2-yloxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate 3,4,5-trihydroxybenzoic acid [3,4,5-trihydroxy-6-[3-(4-keto-2,6,6-trimethyl-cyclohex-2-en-1-yl)-1-methyl-propoxy]tetrahydropyran-2-yl]methyl ester 51136595 PubChem C26H36O11 CBGLETFGTARBGG-UHFFFAOYSA-N CC1=CC(=O)CC(C1CCC(C)OC2C(C(C(C(O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O)(C)C 680 0.749 782 837 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides Fatty acyl glycosides of mono- and disaccharides 6.93
PHENACYL(TRIPHENYL)PHOSPHONIUM MSI2A InSource 7.33 340.1464 [Cat-C8H6]+ 40 3.058 1042177 0.98 (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 874 0.824 901 961 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenylphosphines and derivatives Phenylphosphines and derivatives 8.33
2-DIPHENYLPHOSPHORYL-N-ETHYL-ACETAMIDE MSI2A InSource 6.37 374.1518 [M+H]+ 40 2.529 4057509 1 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 926 0.831 937 944 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenylphosphines and derivatives Phenylphosphines and derivatives 7.11
PGD1 MSI2A InSource 7.965 237.1466 [M+H-H2O]+ 40 2.842 265696 0.42 Prostaglandin D1 7-[(1R,2R,5S)-5-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]heptanoic acid PGD1 HMDB0005102 HMDB C20H34O5 CIMMACURCPXICP-PNQRDDRVSA-N CCCCC[C@H](O)C=C[C@@H]1[C@@H](CCCCCCC(O)=O)[C@@H](O)CC1=O 589 0.682 657 965 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Eicosanoids Prostaglandins and related compounds 8.38
2-(1,2-DIHYDROXYETHYL)-3,4-DIHYDROXY-2H-FURAN-5-ONE MSI2A Regular 0.831 177.0394 [M+H]+ 20 1.809 32963775 0.966 DL-Ascorbic acid 2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one 54676860 PubChem C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N C(C(C1C(=C(C(=O)O1)O)O)O)O 967 0.89 978 989 MONA Organic compounds Organoheterocyclic compounds Dihydrofurans Furanones Butenolides 1.01
2-({1-[3-(TRIFLUOROMETHYL)PHENYL]PROPAN-2-YL}AMINO)ETHYL BENZOATE MSI2A InSource 7.123 243.1208 [M+H-C10H12F3N]+ 40 1.77 1934190 0.895 Benfluorex 2-({1-[3-(trifluoromethyl)phenyl]propan-2-yl}amino)ethyl benzoate DB09022 DrugBank C19H20F3NO2 CJAVTWRYCDNHSM-UHFFFAOYSA-N CC(CC1=CC(=CC=C1)C(F)(F)F)NCCOC(=O)C1=CC=CC=C1 861 0.733 901 915 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Benzoic acid esters 7.22
6-HYDROXY-2H-CHROMEN-2-ONE MSI2A InSource 5.106 194.0642 [M+H]+ 40 2.452 236784 0.515 6-hydroxy-2H-chromen-2-one 6-hydroxy-2H-chromen-2-one HMDB0140948 HMDB C9H6O3 CJIJXIFQYOPWTF-UHFFFAOYSA-N OC1=CC=C2OC(=O)C=CC2=C1 848 0.743 903 973 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins Hydroxycoumarins 4.78
4-AMINO-1-[(2S,4S,5R)-4-HYDROXY-5-METHYLOL-TETRAHYDROFURAN-2-YL]PYRIMIDIN-2-ONE MSI2A Regular 1.188 455.1886 [2M+H]+ 20 0.503 43664391 0.977 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 738 0.765 988 999 NIST17 MSMS Organic compounds Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2'-deoxyribonucleosides Pyrimidine 2'-deoxyribonucleosides 1.64
1,1-DIMETHYLPYRROLIDIN-1-IUM-2-CARBOXYLATE MSI2A Regular 0.689 144.1019 [M+H]+ 80 1.428 4894326 0.954 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 882 0.809 973 987 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Proline and derivatives 1.22
2-[2-(2-BUTOXYETHOXY)ETHOXY]ETHANOL MSI2A Regular 6.203 207.1591 [M+H]+ 20 2.851 842509 0.523 TRIETHYLENE GLYCOL MONOBUTYL ETHER 2-[2-(2-butoxyethoxy)ethoxy]ethanol 8923 PubChem C10H22O4 COBPKKZHLDDMTB-UHFFFAOYSA-N CCCCOCCOCCOCCO 594 0.731 755 991 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Ethers Polyethylene glycols 5.76
4-[(E)-5-HYDROXY-3-METHYLPENT-3-ENYL]-3,5,5-TRIMETHYL-1-CYCLOHEX-2-ENONE MSI2A Regular 9.148 219.1744 [M+H-H2O]+ 40 2.879 211953 0.566 4-[(E)-5-hydroxy-3-methylpent-3-enyl]-3,5,5-trimethylcyclohex-2-en-1-one 4-[(E)-5-hydroxy-3-methylpent-3-enyl]-3,5,5-trimethyl-1-cyclohex-2-enone 45359455 PubChem C15H24O2 COCUNEQOWXLCIK-YRNVUSSQSA-N CC1=CC(=O)CC(C1CC/C(=C/CO)/C)(C)C 782 0.744 853 935 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids 8.53
(1AS,2S,6AS,7S,7AR)-3,3,6A,7A-TETRAMETHYL-7-METHYLOL-2,2A,4,5,6,7-HEXAHYDRO-1AH-NAPHTHO[2,3-B]OXIREN-2-OL MSI2A Regular 7.515 237.1847 [M+H-H2O]+ 20 3.478 791502 0.487 (1As,2S,6aS,7S,7aR)-7-(hydroxymethyl)-3,3,6a,7a-tetramethyl-2,2a,4,5,6,7-hexahydro-1aH-naphtho[2,3-b]oxiren-2-ol (1aS,2S,6aS,7S,7aR)-3,3,6a,7a-tetramethyl-7-methylol-2,2a,4,5,6,7-hexahydro-1aH-naphtho[2,3-b]oxiren-2-ol 11172836 PubChem C15H26O3 CQPOKEOPVJGEOP-UBSNVAGSSA-N C[C@]12CCCC(C1[C@@H]([C@H]3[C@@]([C@@H]2CO)(O3)C)O)(C)C 584 0.703 688 767 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Oxepanes Oxepanes 6.95
CAR(8:0) MSI2A Regular 6.131 288.2173 [M+H]+ 40 1.413 378221 0.986 L-Octanoylcarnitine (3R)-3-(octanoyloxy)-4-(trimethylazaniumyl)butanoate CAR(8:0) HMDB0000791 HMDB C15H29NO4 CXTATJFJDMJMIY-CYBMUJFWSA-N CCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C 545 0.686 919 983 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Acyl carnitines 5.84
8-ISOPROPYL-4,11-DIMETHYL-5,12-DIOXATRICYCLO[9.1.0.04,6]DODECAN-7-OL MSI2A Regular 7.559 237.1844 [M+H-H2O]+ 20 3.676 878705 0.68 4,11-Dimethyl-8-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-7-ol 8-isopropyl-4,11-dimethyl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-7-ol 45359817 PubChem C15H26O3 CZZAIHWBOUXBPS-UHFFFAOYSA-N CC(C)C1CCC2(C(O2)CCC3(C(C1O)O3)C)C 727 0.79 788 838 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Germacrane sesquiterpenoids 7.44
5-ETHENYL-3,4-DIHYDRO-1H-PYRANO[3,4-C]PYRIDIN-1-ONE MSI2A Regular 3.202 146.06 [M+H-CH2O]+ 80 2.526 238925 0.877 gentianine 5-ethenyl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-1-one CHEBI:28981 ChEBI C10H9NO2 DFNZYFAJQPLJFI-UHFFFAOYSA-N C=Cc1cncc2C(=O)OCCc12 642 0.698 822 915 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyranopyridines NA Pyranopyridines 3.55
(E)-7-[(5S,6R)-5-[(E,3S)-3-HYDROXYOCT-1-ENYL]-2-OXABICYCLO[2.2.1]HEPTAN-6-YL]HEPT-5-ENOIC ACID MSI2A InSource 9.195 319.2262 [M+H-H2O]+ 40 3.059 113128 0.779 5-trans U-44069 (E)-7-[(5S,6R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-6-yl]hept-5-enoic acid 91746438 PubChem C21H34O4 DJKDIKIDYDXHDD-YTQMDITASA-N CCCCC[C@@H](/C=C/[C@@H]1[C@H](C2CC1CO2)C/C=C/CCCC(=O)O)O 665 0.66 762 890 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Eicosanoids Prostaglandins and related compounds 8.62
DIBUTYL PHTHALATE MSI2A Regular 9.421 279.159 [M+H]+ 40 2.491 511882 0.426 Dibutyl phthalate 1,2-dibutyl benzene-1,2-dicarboxylate Dibutyl phthalate HMDB0033244 HMDB C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC 669 0.671 750 982 MONA Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Benzoic acid esters 8.81
N-THIOCARBAMOYLBENZAMIDE MSI2A Regular 2.532 122.0595 [M+H-CHNS]+ 20 1.208 193783 0.835 Benzoylthiourea N-thiocarbamoylbenzamide 2735473 PubChem C8H8N2OS DQMWMUMCNOJLSI-UHFFFAOYSA-N C1=CC=C(C=C1)C(=O)NC(=S)N 644 0.844 878 999 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Benzoic acids and derivatives 3.47
1-[(2R,5R)-5-(HYDROXYMETHYL)-3,4-BIS(OXIDANYL)OXOLAN-2-YL]PYRIMIDINE-2,4-DIONE MSI2A Regular 1.443 267.0585 [M+Na]+ 20 0.667 2210625 0.968 1-((2r,5r)-3,4-Dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-1h-pyrimidine-2,4-dione 1-[(2R,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]pyrimidine-2,4-dione 45356795 PubChem C9H12N2O6 DRTQHJPVMGBUCF-AYZDMWBASA-N C1=CN(C(=O)NC1=O)[C@H]2C(C([C@H](O2)CO)O)O 754 0.996 999 999 NIST17 MSMS Organic compounds Nucleosides, nucleotides, and analogues Pyrimidine nucleosides NA Pyrimidine nucleosides 1.71
(2S)-2-[[(2R)-5-KETOPROLYL]AMINO]-3-METHYL-BUTYRIC ACID MSI2A Regular 3.127 229.1177 [M+H]+ 20 2.345 234244 0.305 (2S)-3-Methyl-2-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]butanoic acid (2S)-2-[[(2R)-5-ketoprolyl]amino]-3-methyl-butyric acid 28191825 PubChem C10H16N2O4 DTSWLLBBGHRXQH-SVRRBLITSA-N CC(C)[C@@H](C(=O)O)NC(=O)[C@H]1CCC(=O)N1 555 0.739 723 906 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Peptides 2.68
2-PROP-2-YNYLOCTANOIC ACID MSI2A InSource 8.035 183.1012 [M+H]+ 20 3.442 388060 0.432 2-Hexyl-4-pentynoic Acid 2-prop-2-ynyloctanoic acid 175664 PubChem C11H18O2 DUQSBRQHALCSLC-UHFFFAOYSA-N CCCCCCC(CC#C)C(=O)O 501 0.687 633 816 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 8.26
METHYL (9Z,12Z,15Z)-OCTADECA-9,12,15-TRIENOATE MSI2A Regular 10.098 261.2213 [M+H-CH4O]+ 40 3.496 544063 0.704 methyl linolenate methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate CHEBI:133634 ChEBI C19H32O2 DVWSXZIHSUZZKJ-YSTUJMKBSA-N CC/C=CC/C=CC/C=CCCCCCCCC(=O)OC 686 0.663 726 880 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives 10.27
(1R,4AR)-6-HYDROXY-7-ISOPROPYL-1,4A-DIMETHYL-2,3,4,4B,5,6,10,10A-OCTAHYDROPHENANTHRENE-1-CARBOXYLIC ACID MSI2A Regular 9.162 301.216 [M+H-H2O]+ 40 3.297 155103 0.401 (1R,4Ar)-6-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid (1R,4aR)-6-hydroxy-7-isopropyl-1,4a-dimethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid 51136293 PubChem C20H30O3 DYNISIGUMYFVJW-BKXYZSJASA-N CC(C)C1=CC2=CCC3[C@@](C2CC1O)(CCC[C@@]3(C)C(=O)O)C 513 0.651 687 855 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids 8.94
ATRACTYLENOLIDE III MSI2A Regular 8.191 249.1475 [M+H]+ 40 3.211 228466 0.322 Atractylenolide III CHEBI:69958 ChEBI C15H20O3 FBMORZZOJSDNRQ-GLQYFDAESA-N [H][C@@]12CC3=C(C)C(=O)O[C@@]3(O)C[C@@]1(C)CCCC2=C 751 0.691 788 939 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene lactones Eudesmanolides, secoeudesmanolides, and derivatives 7.42
(1R,3R,4R,4AS,8AS)-4-HYDROXY-3,4A,8,8-TETRAMETHYL-4-[2-(5-OXO-2,5-DIHYDROFURAN-3-YL)ETHYL]DECAHYDRONAPHTHALEN-1-YL ACETATE MSI2A Regular 9.718 319.2258 [M+H-C2H4O2]+ 40 3.095 129631 0.9 vitexilactone (1R,3R,4R,4aS,8aS)-4-hydroxy-3,4a,8,8-tetramethyl-4-[2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]decahydronaphthalen-1-yl acetate CHEBI:91267 ChEBI C22H34O5 FBWWXAGANVJTLU-HEXLTJKYSA-N C(CC1=CC(OC1)=O)[C@]2([C@@H](C[C@H]([C@]3(C(CCC[C@@]32C)(C)C)[H])OC(=O)C)C)O 434 0.684 716 830 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene lactones Diterpene lactones 9.01
HYPOXANTHINE MSI2A Regular 1.252 137.0457 [M+H]+ 80 1.794 13306263 0.963 Hypoxanthine 7H-purin-6-ol Hypoxanthine HMDB0000157 HMDB C5H4N4O FDGQSTZJBFJUBT-UHFFFAOYSA-N OC1=NC=NC2=C1NC=N2 955 0.856 958 975 NIST17 MSMS Organic compounds Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Hypoxanthines 1.19
(2E)-3-[(4S,7R,7AR)-3,7-DIMETHYL-2,4,5,6,7,7A-HEXAHYDRO-1H-INDEN-4-YL]-2-METHYLPROP-2-ENOIC ACID MSI2A Regular 7.35 217.1587 [M+H-H2O]+ 40 3.16 672095 0.6 valerenic acid (2E)-3-[(4S,7R,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid CHEBI:9921 ChEBI C15H22O2 FEBNTWHYQKGEIQ-SUKRRCERSA-N [H][C@]12CCC(C)=C1[C@@H](CC[C@H]2C)C=C(/C)C(O)=O 875 0.844 914 951 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids 8.26
1,2-DIHYDROXYHEPTADEC-16-YN-4-YL ACETATE MSI2A Regular 9.265 309.2424 [M+H-H2O]+ 40 2.833 1167233 0.873 Avocadyne 4-acetate 1,2-dihydroxyheptadec-16-yn-4-yl acetate HMDB0031049 HMDB C19H34O4 FHGZOCAZNHYWAL-UHFFFAOYSA-N CC(=O)OC(CCCCCCCCCCCC#C)CC(O)CO 868 0.723 880 936 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty alcohols Long-chain fatty alcohols 10.11
(Z)-2-METHYLBUT-2-ENOIC ACID [4,5-DIHYDROXY-2-[(4-HYDROXY-7-ISOPROPYL-1,4A-DIMETHYL-2,3,4,5,8,8A-HEXAHYDRONAPHTHALEN-1-YL)OXY]-6-METHYL-TETRAHYDROPYRAN-3-YL] ESTER MSI2A InSource 9.075 255.1778 [M+Na]+ 40 3.123 428250 0.678 [4,5-Dihydroxy-2-[(4-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,8,8a-hexahydronaphthalen-1-yl)oxy]-6-methyloxan-3-yl] (Z)-2-methylbut-2-enoate (Z)-2-methylbut-2-enoic acid [4,5-dihydroxy-2-[(4-hydroxy-7-isopropyl-1,4a-dimethyl-2,3,4,5,8,8a-hexahydronaphthalen-1-yl)oxy]-6-methyl-tetrahydropyran-3-yl] ester 45783104 PubChem C26H42O7 FHKILVGZXHQHED-NVNXTCNLSA-N C/C=C(/C)C(=O)OC1C(C(C(OC1OC2(CCC(C3(C2CC(=CC3)C(C)C)C)O)C)C)O)O 841 0.787 862 976 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene glycosides Terpene glycosides 9.16
1,2-DIETHYL BENZENE-1,2-DICARBOXYLATE MSI2A InSource 7.446 223.0946 [M+H]+ 20 0.574 26952364 0.979 Diethyl phthalic acid 1,2-diethyl benzene-1,2-dicarboxylate HMDB0094660 HMDB C12H14O4 FLKPEMZONWLCSK-UHFFFAOYSA-N CCOC(=O)C1=CC=CC=C1C(=O)OCC 578 0.792 951 957 MONA Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Benzoic acid esters 7.36
(6R)-2-AMINO-6-[(1R,2S)-1,2-DIHYDROXYPROPYL]-3,4,5,6,7,8-HEXAHYDROPTERIDIN-4-ONE MSI2A Regular 0.998 166.0722 [M+H-C3H8O2]+ 40 3.348 233795 0.712 L-erythro-tetrahydrobiopterin (6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-3,4,5,6,7,8-hexahydropteridin-4-one HMDB0059658 HMDB C9H15N5O3 FNKQXYHWGSIFBK-RPDRRWSUSA-N [H][C@@]1(CNC2=C(N1)C(=O)NC(N)=N2)[C@@H](O)[C@H](C)O 387 0.715 618 875 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pteridines and derivatives Pterins and derivatives Biopterins and derivatives 1.67
11-DEHYDROCORTICOSTERONE MSI2A Regular 7.064 345.2061 [M+H]+ 40 3.302 318284 0.922 11-dehydrocorticosterone 11-Dehydrocorticosterone CHEBI:78600 ChEBI C21H28O4 FUFLCEKSBBHCMO-KJQYFISQSA-N C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO 504 0.697 745 808 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Hydroxysteroids 21-hydroxysteroids 7.44
ETHYL (2E,4E,7S)-3,7,11-TRIMETHYLDODECA-2,4-DIENOATE MSI2A Regular 9.913 267.2311 [M+H]+ 20 3.332 341379 0.305 (S)-hydroprene ethyl (2E,4E,7S)-3,7,11-trimethyldodeca-2,4-dienoate CHEBI:32110 ChEBI C17H30O2 FYQGBXGJFWXIPP-OJROSNHMSA-N CCOC(=O)C=C(C)C=CC[C@@H](C)CCCC(C)C 324 0.704 645 811 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids 10.38
4-(1-HYDROXY-1-METHYL-ETHYL)-1,6-DIMETHYL-DECALIN-1,5-DIOL MSI2A InSource 8.053 253.1621 [M+H-2H2O]+ 20 3.113 2599185 0.775 8-(2-Hydroxypropan-2-yl)-2,5-dimethyl-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalene-1,5-diol 4-(1-hydroxy-1-methyl-ethyl)-1,6-dimethyl-decalin-1,5-diol 85196090 PubChem C15H28O3 GCABARKLIDPDND-UHFFFAOYSA-N CC1CCC2C(C1O)C(CCC2(C)O)C(C)(C)O 728 0.682 805 908 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids 7.09
(E)-4-KETOPENT-2-ENOIC ACID METHYL ESTER MSI2A InSource 1.777 129.065 [M+H]+ 20 2.715 520089 0.343 Acetylacrylic Acid Methyl Ester (E)-4-ketopent-2-enoic acid methyl ester 5363720 PubChem C6H8O3 GLVNZYODMKSEPS-ONEGZZNKSA-N CC(=O)/C=C/C(=O)OC 283 0.702 508 816 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty acid esters 2.18
9-HYDROXY-7-ISOPROPYL-1,4A-DIMETHYL-2,3,4,9,10,10A-HEXAHYDROPHENANTHRENE-1-CARBOXYLIC ACID MSI2A Regular 9.66 299.2001 [M+H-H2O]+ 40 3.54 350768 0.373 9-Hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid 9-hydroxy-7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid 10448477 PubChem C20H28O3 GPFVBJYXFRIOFB-UHFFFAOYSA-N CC(C)C1=CC2=C(C=C1)C3(CCCC(C3CC2O)(C)C(=O)O)C 685 0.785 814 916 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids 8.92
N-(2,6-DIMETHYLPHENYL)-4-METHOXY-BENZAMIDE MSI2A InSource 7.457 164.0422 [M+H-C8H11N]+ 40 2.817 2496771 0.84 N-(2,6-Dimethylphenyl)-4-methoxybenzamide N-(2,6-dimethylphenyl)-4-methoxy-benzamide 178983 PubChem C16H17NO2 GPQWVHPHWNPAGJ-UHFFFAOYSA-N CC1=C(C(=CC=C1)C)NC(=O)C2=CC=C(C=C2)OC 744 0.66 770 799 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Anilides Aromatic anilides 8.22
1-(4-AMINOPHENYL)ETHANONE MSI2A InSource 2.968 152.1069 [M+H]+ 40 3.044 145863 0.435 4'-Aminoacetophenone 1-(4-aminophenyl)ethanone 7468 PubChem C8H9NO GPRYKVSEZCQIHD-UHFFFAOYSA-N CC(=O)C1=CC=C(C=C1)N 689 0.695 770 960 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Alkyl-phenylketones 3.26
8-HYDROXY-8-(3-OCTYLOXIRAN-2-YL)CAPRYLIC ACID MSI2A Regular 8.583 297.2417 [M+H-H2O]+ 20 3.358 448752 0.603 8-Hydroxy-9,10-epoxystearic acid 8-hydroxy-8-(3-octyloxiran-2-yl)caprylic acid 53851542 PubChem C18H34O4 GQEOLYBERRZZCE-UHFFFAOYSA-N CCCCCCCCC1C(O1)C(CCCCCCC(=O)O)O 480 0.742 742 807 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives 9.56
(3R,5S,8R,9R,10S,13S,14S,17S)-17-ETHYL-13-METHYL-2,3,4,5,6,7,8,9,10,11,12,14,15,16-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHRENE-3,17-DIOL MSI2A InSource 8.88 253.162 [M+H-H2O]+ 40 3.183 217800 0.449 UNII-41JO2BDJ1M (3R,5S,8R,9R,10S,13S,14S,17S)-17-ethyl-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol 247306 PubChem C20H34O2 GUBNWXDDDXQJOQ-GAXNORQESA-N CC[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@H]3CC[C@H](C4)O)C)O 779 0.73 807 942 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Pregnane steroids Gluco/mineralocorticoids, progestogins and derivatives 8.92
4-[2-[(1R,4AS,5R,8AS)-6-HYDROXY-5,8A-DIMETHYL-2-METHYLENE-5-METHYLOL-DECALIN-1-YL]ETHYL]-2H-FURAN-5-ONE MSI2A Regular 9.329 317.2102 [M+H-H2O]+ 40 2.843 117554 0.703 4-[2-[(1R,4As,5R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one 4-[2-[(1R,4aS,5R,8aS)-6-hydroxy-5,8a-dimethyl-2-methylene-5-methylol-decalin-1-yl]ethyl]-2H-furan-5-one 23757051 PubChem C20H30O4 GVRNTWSGBWPJGS-YVKFZJNCSA-N C[C@@]12CCC([C@@]([C@H]1CCC(=C)[C@H]2CCC3=CCOC3=O)(C)CO)O 576 0.683 761 853 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene lactones Diterpene lactones 8.56
(5S,6R,7E,9E,11Z,14Z)-6-[[2-[(4-AMINO-4-CARBOXY-BUTANOYL)AMINO]-3-(CARBOXYMETHYLAMINO)-3-KETO-PROPYL]THIO]-5-HYDROXY-EICOSA-7,9,11,14-TETRAENOIC ACID MSI2A InSource 6.61 219.0475 [M+Na]+ 40 2.661 378273 0.503 leukotriene C4 (5S,6R,7E,9E,11Z,14Z)-6-[[2-[(4-amino-4-carboxy-butanoyl)amino]-3-(carboxymethylamino)-3-keto-propyl]thio]-5-hydroxy-eicosa-7,9,11,14-tetraenoic acid 5283121 PubChem C30H47N3O9S GWNVDXQDILPJIG-SWOVEEFNSA-N CCCCC/C=CC/C=CC=CC=C[C@H]([C@H](CCCC(=O)O)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N 846 0.689 862 910 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Oligopeptides 6.71
(2E,6E,10Z)-12-HYDROXY-6-METHYL-10-METHYLOL-2-(4-METHYLPENT-3-ENYL)DODECA-2,6,10-TRIENOIC ACID MSI2A Regular 9.303 319.2263 [M+H-H2O]+ 40 3.363 287512 0.841 (2E,6E,10Z)-12-hydroxy-10-(hydroxymethyl)-6-methyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid (2E,6E,10Z)-12-hydroxy-6-methyl-10-methylol-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid 23872020 PubChem C20H32O4 GWVCYAYKRPLWGK-AAMZJHKISA-N CC(=CCC/C(=CCC/C(=C/CC/C(=C/CO)/CO)/C)/C(=O)O)C 762 0.773 831 916 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Acyclic diterpenoids 9.39
QUINOLIN-5-OL MSI2A InSource 3.174 292.9938 [M+H]+ 40 2.329 234750 0.886 quinolin-5-ol quinolin-5-ol CHEBI:48993 ChEBI C9H7NO GYESAYHWISMZOK-UHFFFAOYSA-N Oc1cccc2ncccc12 521 0.742 559 814 NIST17 MSMS Organic compounds Organoheterocyclic compounds Quinolines and derivatives NA Quinolines and derivatives 3.87
2-[4-(AMINOMETHYL)PHENYL]ACETIC ACID MSI2A InSource 2.125 208.1333 [M+H-NH3]+ 40 2.906 557991 0.881 4-Aminomethylphenylacetic acid 2-[4-(aminomethyl)phenyl]acetic acid 1514144 PubChem C9H11NO2 HAAUVXXFRQXTTQ-UHFFFAOYSA-N C1=CC(=CC=C1CC(=O)O)CN 819 0.733 859 960 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenylmethylamines Phenylmethylamines 2.25
4-HYDROXY-L-GLUTAMIC ACID MSI2A Regular 0.816 146.0443 [M+H-H2O]+ 20 2.274 393028 0.396 4-hydroxy-L-glutamic acid 4-hydroxy-L-glutamic acid CHEBI:32811 ChEBI C5H9NO5 HBDWQSHEVMSFGY-SCQFTWEKSA-N N[C@@H](CC(O)C(O)=O)C(O)=O 418 0.656 653 772 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Glutamic acid and derivatives 0.66
2,4-DITERT-BUTYL-6-[(DIMETHYLAMINO)METHYL]PHENOL MSI2A Regular 6.605 264.2322 [M+H]+ 40 3.508 2257914 0.961 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 858 0.779 894 933 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenylpropanes Phenylpropanes 6.92
2,2,4,4,6,6,8,8-OCTAMETHYL-1,3,5,7,2,4,6,8-TETRAOXATETRASILOCANE MSI2A Regular 9.629 297.0826 [M+H]+ 40 3.333 10631296 0.491 octamethylcyclotetrasiloxane 2,2,4,4,6,6,8,8-octamethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocane CHEBI:25640 ChEBI C8H24O4Si4 HMMGMWAXVFQUOA-UHFFFAOYSA-N C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1 698 0.715 783 899 NIST17 MSMS Organic compounds Organometallic compounds Organometalloid compounds Organosilicon compounds Organoheterosilanes 8.68
TRIS(2-CHLOROETHYL) PHOSPHATE MSI2A Regular 6.412 286.958 [M+H+2i]+ 20 2.853 458866 0.715 Tris(2-chloroethyl) phosphate tris(2-chloroethyl) phosphate 8295 PubChem C6H12Cl3O4P HQUQLFOMPYWACS-UHFFFAOYSA-N C(CCl)OP(=O)(OCCCl)OCCCl 818 0.847 851 990 NIST17 MSMS Organic compounds Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Trialkyl phosphates 6.68
2,2,4,4,6,6-HEXAMETHYL-1,3,5,2,4,6-TRIOXATRISILINANE MSI2A Regular 8.084 223.0638 [M+H]+ 80 3.666 2285564 0.722 HEXAMETHYLCYCLOTRISILOXANE 2,2,4,4,6,6-hexamethyl-1,3,5,2,4,6-trioxatrisilinane 10914 PubChem C6H18O3Si3 HTDJPCNNEPUOOQ-UHFFFAOYSA-N C[Si]1(O[Si](O[Si](O1)(C)C)(C)C)C 766 0.792 848 925 NIST17 MSMS Organic compounds Organometallic compounds Organometalloid compounds Organosilicon compounds Organoheterosilanes 7.97
N-ACETYLASPARAGINE MSI2A InSource 0.835 175.0753 [M+H]+ 20 2.656 285437 0.434 N-Acetylasparagine (2S)-3-carbamoyl-2-acetamidopropanoic acid N-Acetylasparagine HMDB0006028 HMDB C6H10N2O4 HXFOXFJUNFFYMO-BYPYZUCNSA-N CC(=O)N[C@@H](CC(N)=O)C(O)=O 282 0.682 555 811 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Asparagine and derivatives 0.88
2-(1-HYDROXY-1-METHYL-ETHYL)-4A,8-DIMETHYL-DECALIN-1,5-DIOL MSI2A InSource 8.176 253.1618 [M+H-H2O]+ 20 3.321 3420973 0.796 6-(2-Hydroxypropan-2-yl)-4,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene-1,5-diol 2-(1-hydroxy-1-methyl-ethyl)-4a,8-dimethyl-decalin-1,5-diol 76187279 PubChem C15H28O3 ICCKZPGSLVPVEM-UHFFFAOYSA-N CC1CCC(C2(C1C(C(CC2)C(C)(C)O)O)C)O 762 0.775 811 904 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids 7.22
CAR(4:0(3ME)) MSI2A Regular 3.258 246.17 [M+H]+ 40 1.056 924622 0.983 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 592 0.803 944 997 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Acyl carnitines 3.25
HEXAETHYLENE GLYCOL MSI2A InSource 4.192 344.2284 [M+H]+ 20 1.667 4331831 0.986 PEG.6 3,6,9,12,15-pentaoxaheptadecane-1,17-diol Hexaethylene glycol HMDB0061822 HMDB C12H26O7 IIRDTKBZINWQAW-UHFFFAOYSA-N OCCOCCOCCOCCOCCOCCO 718 0.777 789 976 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Ethers Polyethylene glycols 4.23
(3AR,5AS,9AS,9BR)-3A,6,6,9A-TETRAMETHYL-1,4,5,5A,7,8,9,9B-OCTAHYDROBENZO[E]BENZOFURAN-2-ONE MSI2A Regular 9.095 251.2 [M+H]+ 20 3.367 385408 0.616 Sclareolide (3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e]benzofuran-2-one 929262 PubChem C16H26O2 IMKJGXCIJJXALX-SHUKQUCYSA-N C[C@]12CCCC([C@@H]1CC[C@@]3([C@@H]2CC(=O)O3)C)(C)C 506 0.773 656 883 NIST17 MSMS Organic compounds Organoheterocyclic compounds Naphthofurans NA Naphthofurans 8.72
8-(3-OCTYLOXIRAN-2-YL)OCTANOIC ACID MSI2A Regular 9.962 281.2468 [M+H-H2O]+ 20 3.596 3116168 0.525 9,10-epoxyoctadecanoic acid 8-(3-octyloxiran-2-yl)octanoic acid HMDB0061650 HMDB C18H34O3 IMYZYCNQZDBZBQ-UHFFFAOYSA-N CCCCCCCCC1OC1CCCCCCCC(O)=O 701 0.71 742 935 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives 9.95
THYMIDINE MSI2A Regular 2.391 265.0793 [M+Na]+ 20 0.857 1540982 0.981 Thymidine 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione Thymidine HMDB0000273 HMDB C10H14N2O5 IQFYYKKMVGJFEH-XLPZGREQSA-N CC1=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O 703 0.968 983 999 NIST17 MSMS Organic compounds Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2'-deoxyribonucleosides Pyrimidine 2'-deoxyribonucleosides 2.44
(Z)-LIGUSTILIDE MSI2A Regular 7.394 191.1067 [M+H]+ 40 2.769 228682 0.522 (Z)-ligustilide CHEBI:68232 ChEBI C12H14O2 IQVQXVFMNOFTMU-FLIBITNWSA-N CCCC=C1OC(=O)C2=C/1CCC=C2 639 0.677 791 859 NIST17 MSMS Organic compounds Organoheterocyclic compounds Isobenzofurans NA Isobenzofurans 7.45
BENZYL BUTYL PHTHALATE MSI2A Regular 9.345 313.1437 [M+H]+ 20 0.797 5340723 0.948 Butylbenzyl phthalate Benzyl butyl phthalate CHEBI:34595 ChEBI C19H20O4 IRIAEXORFWYRCZ-UHFFFAOYSA-N CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1 772 0.881 960 976 MONA Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Benzoic acid esters 8.47
6-ACETOXY-5-BENZOYLOXY-7-METHYL-1-(3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL)OXY-1,4A,5,6,7,7A-HEXAHYDROCYCLOPENTA[C]PYRAN-4-CARBOXYLIC ACID MSI2A InSource 4.215 224.1282 [M+H-H2O]+ 40 2.311 194964 0.705 6-Acetyloxy-5-benzoyloxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid 6-acetoxy-5-benzoyloxy-7-methyl-1-(3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl)oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid 45360244 PubChem C25H30O13 IRSUXHBCTWMHAK-UHFFFAOYSA-N CC1C2C(C(C1OC(=O)C)OC(=O)C3=CC=CC=C3)C(=COC2OC4C(C(C(C(O4)CO)O)O)O)C(=O)O 760 0.71 849 936 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene glycosides Iridoid O-glycosides 5.02
(5S,8R,9S,10S,13S,14S)-10,13-DIMETHYL-1,4,5,6,7,8,9,11,12,14,15,16-DODECAHYDROCYCLOPENTA[A]PHENANTHREN-17-ONE MSI2A InSource 8.778 251.1465 [M+H]+ 40 3.572 472382 0.56 5a-Androst-2-en-17-one (5S,8R,9S,10S,13S,14S)-10,13-dimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one 101928 PubChem C19H28O ISJVDMWNISUFRJ-HKQXQEGQSA-N C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC[C@@H]4[C@@]3(CC=CC4)C 830 0.75 837 935 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Androstane steroids 9.53
2,2,4,4,6,6,8,8,10,10,12,12-DODECAMETHYL-1,3,5,7,9,11-HEXAOXA-2,4,6,8,10,12-HEXASILACYCLODODECANE MSI2A InSource 10.05 445.1188 [M+NH4]+ 20 2.164 475698 1 DODECAMETHYLCYCLOHEXASILOXANE 2,2,4,4,6,6,8,8,10,10,12,12-dodecamethyl-1,3,5,7,9,11-hexaoxa-2,4,6,8,10,12-hexasilacyclododecane 10911 PubChem C12H36O6Si6 IUMSDRXLFWAGNT-UHFFFAOYSA-N C[Si]1(O[Si](O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)(C)C)C 845 0.749 900 950 NIST17 MSMS Organic compounds Organometallic compounds Organometalloid compounds Organosilicon compounds Organoheterosilanes 9.47
(2S)-4-AMINO-2-HYDROXY-BUTYRIC ACID MSI2A Regular 0.678 103.0386 [M+H-NH3]+ 20 1.698 292466 0.927 (S)-(-)-4-Amino-2-hydroxybutyric acid (2S)-4-amino-2-hydroxy-butyric acid 2733929 PubChem C4H9NO3 IVUOMFWNDGNLBJ-VKHMYHEASA-N C(CN)[C@@H](C(=O)O)O 428 0.683 821 944 NIST20 HighRes MSMS NA NA NA NA NA 0.69
3,3-DIMETHYL-2-PYRROLIDONE MSI2A Regular 3.424 227.1752 [2M+H]+ 20 0.127 2961181 0.993 3,3-Dimethyl-2-pyrrolidinone 3,3-dimethyl-2-pyrrolidone 5114908 PubChem C6H11NO IYZVTTRRGCJXGK-UHFFFAOYSA-N CC1(CCNC1=O)C 594 0.849 979 999 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyrrolidines Pyrrolidones Pyrrolidine-2-ones 2.48
METHYL 9Z-HEXADECENOATE MSI2A Regular 9.842 269.2472 [M+H]+ 20 3.735 1274125 0.562 Methyl 9Z-hexadecenoate Methyl 9Z-hexadecenoate LMFA07010501 LipidMaps C17H32O2 IZFGRAGOVZCUFB-HJWRWDBZSA-N O=C(OC)CCCCCCC/C=CCCCCCC 631 0.704 712 894 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty acid methyl esters 9.89
ETHYL 3-PHENYLPROPANOATE MSI2A InSource 6.249 224.128 [M+H]+ 40 2.168 173915 0.727 Ethyl 3-phenylpropanoate ethyl 3-phenylpropanoate HMDB0040411 HMDB C11H14O2 JAGZUIGGHGTFHO-UHFFFAOYSA-N CCOC(=O)CCC1=CC=CC=C1 804 0.714 851 955 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty acid esters 6.45
2,4-DIHYDROXYHEPTADEC-16-YN-1-YL ACETATE MSI2A Regular 9.701 267.2309 [M+H-C2H4O2]+ 20 3.804 755927 0.409 Avocadyne 1-acetate 2,4-dihydroxyheptadec-16-yn-1-yl acetate HMDB0031048 HMDB C19H34O4 JAKAZHIACKJNNB-UHFFFAOYSA-N CC(=O)OCC(O)CC(O)CCCCCCCCCCCC#C 622 0.682 719 842 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty alcohols Long-chain fatty alcohols 10.17
(E)-3-PHENYLACRYLIC ACID [(1R,2R,3S,4R,6E,10S)-2-HYDROXY-3-ISOPROPYL-6,10-DIMETHYL-11-OXABICYCLO[8.1.0]UNDEC-6-EN-4-YL] ESTER MSI2A Regular 9.485 219.1744 [M+H-C9H10O3]+ 40 2.921 226833 0.58 [(1R,2R,3S,4R,6E,10S)-2-Hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] (E)-3-phenylprop-2-enoate (E)-3-phenylacrylic acid [(1R,2R,3S,4R,6E,10S)-2-hydroxy-3-isopropyl-6,10-dimethyl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] ester 24039336 PubChem C24H32O4 JBAYXBWJNDAHDZ-DXAOZSIRSA-N C/C/1=CCC[C@]2([C@H](O2)[C@@H]([C@@H]([C@@H](C1)OC(=O)/C=C/C3=CC=CC=C3)C(C)C)O)C 768 0.741 853 906 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Germacrane sesquiterpenoids 9.14
GAMMA-GLUTAMYLGLUTAMINE MSI2A Regular 0.694 276.1183 [M+H]+ 20 1.962 276448 0.919 N2-gamma-Glutamylglutamine (2S)-2-[(4S)-4-amino-4-carboxybutanamido]-4-carbamoylbutanoic acid Gamma-Glutamylglutamine HMDB0011738 HMDB C10H17N3O6 JBFYFLXEJFQWMU-WDSKDSINSA-N N[C@@H](CCC(=O)N[C@@H](CCC(N)=O)C(O)=O)C(O)=O 689 0.732 847 923 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 0.76
(2R,3S,4S,5S,6R)-2-[7-HYDROXY-4-[(Z)-5-HYDROXY-3-METHYL-PENT-3-ENYL]-4A,8,8-TRIMETHYL-3-METHYLENE-DECALIN-2-YL]OXY-6-METHYLOL-TETRAHYDROPYRAN-3,4,5-TRIOL MSI2A InSource 7.789 223.1691 [M+NH4]+ 40 3.553 863040 0.391 (2R,3S,4S,5S,6R)-2-[[7-Hydroxy-4-[(Z)-5-hydroxy-3-methylpent-3-enyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (2R,3S,4S,5S,6R)-2-[7-hydroxy-4-[(Z)-5-hydroxy-3-methyl-pent-3-enyl]-4a,8,8-trimethyl-3-methylene-decalin-2-yl]oxy-6-methylol-tetrahydropyran-3,4,5-triol 56776254 PubChem C26H44O8 JECOCDKQCZSANH-RFKAOMIISA-N C/C(=C/CO)/CCC1C(=C)C(CC2C1(CCC(C2(C)C)O)C)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 722 0.698 740 931 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpene glycosides 7.67
17ALPHA-HYDROXYPREGNENOLONE MSI2A InSource 7.696 267.1415 [M+H]+ 40 3.631 342451 0.549 17a-Hydroxypregnenolone 1-[(1S,2R,5S,10R,11S,14R,15S)-5,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadec-7-en-14-yl]ethan-1-one 17alpha-hydroxypregnenolone HMDB0000363 HMDB C21H32O3 JERGUCIJOXJXHF-TVWVXWENSA-N [H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C 621 0.65 712 934 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Pregnane steroids Gluco/mineralocorticoids, progestogins and derivatives 8.17
(6Z,9Z,12Z)-OCTADECA-6,9,12-TRIENOIC ACID METHYL ESTER MSI2A Regular 10.315 261.2213 [M+H-CH4O]+ 40 3.122 209613 0.663 Methyl gamma-linolenate (6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid methyl ester 6439889 PubChem C19H32O2 JFRWATCOFCPIBM-JPFHKJGASA-N CCCCC/C=CC/C=CC/C=CCCCCC(=O)OC 736 0.747 834 882 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives 10.24
2-(METHYLTHIO)-1-PHENYL-ETHANONE MSI2A InSource 5.407 178.1226 [M+H-CH4S]+ 40 1.355 535345 0.86 2-(Methylsulfanyl)-1-phenylethan-1-one 2-(methylthio)-1-phenyl-ethanone 220651 PubChem C9H10OS JFYSSGJLQCEDFN-UHFFFAOYSA-N CSCC(=O)C1=CC=CC=C1 676 0.68 981 996 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Ketones 6.18
N,N-DIBENZYLACETAMIDE MSI2A Regular 8.05 240.1383 [M+H]+ 40 0.774 566544 0.842 N,N-Dibenzylacetamide N,N-dibenzylacetamide 82657 PubChem C16H17NO JJGMIJNIKHHXHK-UHFFFAOYSA-N CC(=O)N(CC1=CC=CC=C1)CC2=CC=CC=C2 223 0.687 953 978 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzene and substituted derivatives 7.11
3-ETHENYL-3,4A,7,7,10A-PENTAMETHYL-2,5,6,6A,8,9,10,10B-OCTAHYDRO-1H-BENZO[F]CHROMEN-8-OL MSI2A InSource 8.309 251.1623 [M+H-H2O]+ 40 3.29 265193 0.455 3-Ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-ol 3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-ol 13970285 PubChem C20H34O2 JJZSRKRSWWPWCJ-UHFFFAOYSA-N CC1(C2CCC3(C(C2(CCC1O)C)CCC(O3)(C)C=C)C)C 864 0.787 877 947 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids 9.11
NICOTINAMIDE RIBOSIDE MSI2A Regular 1.313 123.0551 [Cat-C5H8O4]+ 80 1.755 21292150 0.955 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 860 0.841 968 983 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Glycosylamines 1.18
PENTAETHYLENE GLYCOL MSI2A Regular 3.341 239.1488 [M+H]+ 20 1.44 1408338 0.777 PEG.5 3,6,9,12-tetraoxatetradecane-1,14-diol Pentaethylene glycol CHEBI:39631 ChEBI C10H22O6 JLFNLZLINWHATN-UHFFFAOYSA-N OCCOCCOCCOCCOCCO 899 0.765 943 968 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Ethers Polyethylene glycols 3.8
(2Z,4E)-5-(1-HYDROXY-2,6,6-TRIMETHYL-4-OXOCYCLOHEX-2-EN-1-YL)-3-METHYLPENTA-2,4-DIENOIC ACID MSI2A InSource 7.468 191.1642 [M+H]+ 40 2.826 189706 0.425 2-cis-abscisic acid (2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid CHEBI:22152 ChEBI C15H20O4 JLIDBLDQVAYHNE-LXGGSRJLSA-N CC(C=CC1(O)C(C)=CC(=O)CC1(C)C)=CC(O)=O 758 0.689 811 940 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Abscisic acids and derivatives 7.35
14-HYDROXY-TETRADECANOIC ACID MSI2A InSource 8.268 227.1619 [M+H-2H2O]+ 20 3.408 294612 0.445 omega-hydroxy myristic acid 14-hydroxy-tetradecanoic acid LMFA01050044 LipidMaps C14H28O3 JOSXCARTDOQGLV-UHFFFAOYSA-N C(CC(O)=O)CCCCCCCCCCCO 617 0.693 724 899 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 8.89
~{N}-METHYLOLNICOTINAMIDE MSI2A InSource 1.302 124.0584 [M+H-CH2O]+ 40 2.783 156754 0.62 N-(Hydroxymethyl)nicotinamide ~{N}-methylolnicotinamide 77116 PubChem C7H8N2O2 JRFKIOFLCXKVOT-UHFFFAOYSA-N C1=CC(=CN=C1)C(=O)NCO 657 0.661 746 832 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyridinecarboxylic acids and derivatives Nicotinamides 1.7
N-ACETYLORNITHINE MSI2A Regular 0.726 175.1075 [M+H]+ 20 1.679 1061264 0.818 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 677 0.774 812 845 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N-acyl-L-alpha-amino acids 0.7
2-HYDROXY-5'-KETO-1',4,4'A-TRIMETHYL-4-VINYL-SPIRO[CYCLOPENTANE-1,6'-DECALIN]-1'-CARBOXYLIC ACID MSI2A InSource 9.299 275.2004 [M+H]+ 40 3.158 143090 0.505 4'-Ethenyl-2'-hydroxy-1,4',4a-trimethyl-5-oxospiro[2,3,4,7,8,8a-hexahydronaphthalene-6,1'-cyclopentane]-1-carboxylic acid 2-hydroxy-5'-keto-1',4,4'a-trimethyl-4-vinyl-spiro[cyclopentane-1,6'-decalin]-1'-carboxylic acid 57509504 PubChem C20H30O4 JSXYBZIRJXMIMK-UHFFFAOYSA-N CC12CCCC(C1CCC3(C2=O)CC(CC3O)(C)C=C)(C)C(=O)O 663 0.66 743 886 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Alcohols and polyols Cyclic alcohols and derivatives 8.39
4-(PHENYLAMINO)PHENOL MSI2A Regular 6.443 186.0913 [M+H]+ 40 2.314 573412 0.824 4-Hydroxydiphenylamine 4-(phenylamino)phenol HMDB0032597 HMDB C12H11NO JTTMYKSFKOOQLP-UHFFFAOYSA-N OC1=CC=C(NC2=CC=CC=C2)C=C1 850 0.778 912 997 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Aniline and substituted anilines Aniline and substituted anilines 6.38
(9Z,12Z)-OCTADECA-9,12-DIEN-1-OL MSI2A Regular 10.33 267.268 [M+H]+ 20 3.435 3083876 0.515 (9Z,12Z)-octadecadien-1-ol (9Z,12Z)-octadeca-9,12-dien-1-ol LMFA05000557 LipidMaps C18H34O JXNPEDYJTDQORS-HZJYTTRNSA-N C(C/C=CC/C=CCCCCC)CCCCCCO 755 0.67 785 966 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty alcohols Long-chain fatty alcohols 10.88
BENZOIC ACID [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,9,12-TRIACETOXY-1,15-DIHYDROXY-11-KETO-10,14,17,17-TETRAMETHYL-6-OXATETRACYCLO[11.3.1.03,10.04,7]HEPTADEC-13-EN-2-YL] ESTER MSI2A InSource 6.09 219.0571 [M+Na]+ 40 1.998 995795 0.893 7-O-Acetylbaccatin III benzoic acid [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,9,12-triacetoxy-1,15-dihydroxy-11-keto-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] ester 15450031 PubChem C33H40O12 JYOYPBLJRSNZKR-UVDWMJHKSA-N CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C 837 0.732 875 926 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Taxanes and derivatives 6.6
(4S,5R,6R,7S,8R)-4,6,7,8,9-PENTAHYDROXY-5-[(1-HYDROXYETHYLIDENE)AMINO]-2-OXONONANOIC ACID MSI2A Regular 0.664 310.1133 [M+H]+ 20 3.336 472803 0.93 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 821 0.843 852 989 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Sugar acids and derivatives 0.92
5-DIPHENYLPHOSPHORYLVALERIC ACID MSI2A InSource 7.112 398.188 [M+H]+ 40 2.797 288665 1 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 764 0.725 823 925 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenylphosphines and derivatives Phenylphosphines and derivatives 7.77
[4-(DIMETHYLAMINO)-2-METHYL-PHENYL]PHOSPHINIC ACID MSI2A Regular 3.518 136.112 [M+H-HPO2]+ 40 2.835 540189 0.392 [4-(Dimethylamino)-2-methylphenyl]phosphinic acid [4-(dimethylamino)-2-methyl-phenyl]phosphinic acid 68468 PubChem C9H14NO2P KISUENOXDRDPHR-UHFFFAOYSA-N CC1=C(C=CC(=C1)N(C)C)P(=O)O 642 0.686 863 936 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Toluenes Aminotoluenes 4.48
11-HYDROXY-UNDECANOIC ACID MSI2A InSource 8.197 185.1146 [M+H-H2O]+ 20 3.016 643982 0.706 omega-hydroxy hendecanoic acid 11-hydroxy-undecanoic acid LMFA01050035 LipidMaps C11H22O3 KNRCBASNXNXUQQ-UHFFFAOYSA-N C(CC(O)=O)CCCCCCCCO 544 0.687 629 900 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 7.59
(1R,6S,11AS,13S,14AR)-1,13-DIHYDROXY-6-METHYL-1H,4H,6H,7H,8H,9H,11AH,12H,13H,14H,14AH-CYCLOPENTA[F]OXACYCLOTRIDECAN-4-ONE MSI2A Regular 8.274 217.1587 [M+H-CH4O3]+ 40 3.153 392067 0.529 Brefeldin A (1R,6S,11aS,13S,14aR)-1,13-dihydroxy-6-methyl-1H,4H,6H,7H,8H,9H,11aH,12H,13H,14H,14aH-cyclopenta[f]oxacyclotridecan-4-one DB07348 DrugBank C16H24O4 KQNZDYYTLMIZCT-KQPMLPITSA-N [H][C@]1(O)C[C@@]2([H])C=CCCC[C@]([H])(C)OC(=O)C=C[C@@]([H])(O)[C@]2([H])C1 748 0.763 849 918 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Macrolides and analogues NA Macrolides and analogues 7.4
GAMMA-LINOLENOYL-EA MSI2A Regular 10.064 261.2213 [M+H-C2H7NO]+ 40 3.575 315888 0.648 Anandamide (18:3, n-6) N-(6Z,9Z,12Z-octadecatrienoyl)-ethanolamine gamma-linolenoyl-EA LMFA08040003 LipidMaps C20H35NO2 KRDUNUMTOBLEPM-QNEBEIHSSA-N C(=CCCCCC(NCCO)=O)C/C=CC/C=CCCCCC 606 0.658 672 829 NIST17 MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines N-acylethanolamines 10.34
2,6-DITERT-BUTYL-4-(MORPHOLINOMETHYL)PHENOL MSI2A Regular 6.609 219.1743 [M+H-C4H9NO]+ 40 3.083 1089090 0.771 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 816 0.812 885 925 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenylpropanes Phenylpropanes 6.85
GLABRIDIN MSI2A Regular 7.018 189.091 [M+H-C8H8O2]+ 40 3.146 300383 0.766 Glabridin LMPK12080012 LipidMaps C20H20O4 LBQIJVLKGVZRIW-ZDUSSCGKSA-N C12=CC=C3C(=C1C=CC(O2)(C)C)OC[C@](C3)(C4=CC=C(C=C4O)O)[H] 597 0.7 796 880 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Isoflavonoids Pyranoisoflavonoids Pyranoisoflavonoids 7.62
21-DEOXYCORTISOL MSI2A Regular 7.571 347.2219 [M+H]+ 40 3.335 234039 0.941 21-Deoxycortisol 11beta,17alpha-dihydroxypregn-4-ene-3,20-dione 21-Deoxycortisol LMST02030195 LipidMaps C21H30O4 LCZBQMKVFQNSJR-UJPCIWJBSA-N [C@]12([C@]([C@H](C[C@]3([C@]1(CC[C@@]3(C(C)=O)O)[H])C)O)([C@@]4(C(CC2)=CC(CC4)=O)C)[H])[H] 572 0.684 739 882 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Pregnane steroids Gluco/mineralocorticoids, progestogins and derivatives 7.21
URIC ACID MSI2A Regular 1.089 169.0355 [M+H]+ 40 1.908 1745970 0.953 Uric acid 2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione Uric acid HMDB0000289 HMDB C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N O=C1NC2=C(N1)C(=O)NC(=O)N2 866 0.852 942 963 NIST17 MSMS Organic compounds Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Xanthines 1.31
N-ACETYL-BETA-ALANINE MSI2A Regular 1.279 114.0547 [M+H-H2O]+ 20 1.109 4055696 0.93 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 610 0.74 973 999 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acids Carboxylic acids 1.43
2-DIPHENYLPHOSPHORYLHYDROQUINONE MSI2A InSource 7.012 299.1195 [M+H-C6H6O2]+ 40 2.997 239277 0.787 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 696 0.718 814 910 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenylphosphines and derivatives Phenylphosphines and derivatives 7.94
L-HISTIDYL-L-PROLINE MSI2A InSource 1.497 235.119 [M+H]+ 40 2.68 114645 0.318 His-Pro L-histidyl-L-proline CHEBI:74055 ChEBI C11H16N4O3 LNCFUHAPNTYMJB-IUCAKERBSA-N N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(O)=O 712 0.655 778 959 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 1.21
[(1S)-5-METHYL-1-(4-METHYLPENT-3-ENYL)-2-OXABICYCLO[2.2.2]OCTAN-4-YL]METHANOL MSI2A InSource 8.169 253.1619 [M+H]+ 20 3.222 7172636 0.816 [(1S)-5-Methyl-1-(4-methylpent-3-enyl)-2-oxabicyclo[2.2.2]octan-4-yl]methanol [(1S)-5-methyl-1-(4-methylpent-3-enyl)-2-oxabicyclo[2.2.2]octan-4-yl]methanol 16395956 PubChem C15H26O2 LQPMZMFZFJEKHJ-NRXISQOPSA-N CC1C[C@@]2(CCC1(CO2)CO)CCC=C(C)C 773 0.723 760 850 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Oxanes Oxanes 8.56
(3R)-3-[(2-METHYLPROPANOYL)OXY]-4-(TRIMETHYLAZANIUMYL)BUTANOATE MSI2A Regular 2.443 232.1542 [M+H]+ 40 1.029 1629996 0.989 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 624 0.784 938 980 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Acyl carnitines 2.76
XANTHINE MSI2A Regular 1.412 153.0405 [M+H]+ 80 1.32 5763790 0.977 Xanthine 2,3,6,7-tetrahydro-1H-purine-2,6-dione Xanthine HMDB0000292 HMDB C5H4N4O2 LRFVTYWOQMYALW-UHFFFAOYSA-N O=C1NC2=C(NC=N2)C(=O)N1 951 0.839 973 973 NIST17 MSMS Organic compounds Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Xanthines 1.2
4-AMINO-1-[(2S,4S,5R)-4-HYDROXY-5-METHYLOL-TETRAHYDROFURAN-2-YL]-5-METHYL-PYRIMIDIN-2-ONE MSI2A Regular 1.517 264.0952 [M+Na]+ 20 1.119 328551 0.984 1-(2-Deoxy-alpha-D-ribofuranosyl)-4-amino-5-methylpyrimidine-2(1H)-one 4-amino-1-[(2S,4S,5R)-4-hydroxy-5-methylol-tetrahydrofuran-2-yl]-5-methyl-pyrimidin-2-one 25076543 PubChem C10H15N3O4 LUCHPKXVUGJYGU-RNJXMRFFSA-N CC1=CN(C(=O)N=C1N)[C@@H]2C[C@@H]([C@H](O2)CO)O 453 0.69 913 989 NIST17 MSMS Organic compounds Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2'-deoxyribonucleosides Pyrimidine 2'-deoxyribonucleosides 2.06
9-OXOODE MSI2A InSource 9.631 295.2253 [M+H]+ 20 3.256 534573 0.759 9-OxoODE (10E,12Z)-9-oxooctadeca-10,12-dienoic acid 9-OxoODE HMDB0004669 HMDB C18H30O3 LUZSWWYKKLTDHU-ZJHFMPGASA-N CCCCCC=C/C=C/C(=O)CCCCCCCC(O)=O 564 0.768 726 870 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives 10.14
(1S,2R,10R,11S,14R,15S)-14-HYDROXY-14-[(1S)-1-HYDROXYETHYL]-2,15-DIMETHYLTETRACYCLO[8.7.0.0^{2,7}.0^{11,15}]HEPTADEC-6-EN-5-ONE MSI2A InSource 7.76 361.2374 [M+H]+ 40 3.099 270817 0.768 17alpha,20alpha-Dihydroxypregn-4-en-3-one (1S,2R,10R,11S,14R,15S)-14-hydroxy-14-[(1S)-1-hydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one HMDB0011653 HMDB C21H32O3 MASCESDECGBIBB-HNXXTFFGSA-N [H][C@@]12CC[C@](O)([C@H](C)O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C 857 0.75 877 945 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Pregnane steroids Gluco/mineralocorticoids, progestogins and derivatives 8.46
2-(2-BUTOXYETHOXY)ACETIC ACID MSI2A Regular 5.763 177.1121 [M+H]+ 20 0.871 3974938 0.973 (2-Butoxyethoxy)acetic Acid 2-(2-butoxyethoxy)acetic acid 106312 PubChem C8H16O4 MCORDGVZLPBVJB-UHFFFAOYSA-N CCCCOCCOCC(=O)O 763 0.677 973 996 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acids Carboxylic acids 5.52
N-(1-ADAMANTYL)-1-AMYL-INDOLE-3-CARBOXAMIDE MSI2A InSource 8.587 279.2319 [M+H-C14H18N2O]+ 40 2.886 118788 0.601 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 689 0.661 729 953 NIST17 MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Indolecarboxylic acids and derivatives Indolecarboxamides and derivatives 8.59
(9R,10S)-9,10,16-TRIHYDROXYPALMITIC ACID MSI2A InSource 8.787 269.2097 [M+H-2H2O]+ 20 3.742 2689758 0.565 Aleuritic acid (9R,10S)-9,10,16-trihydroxypalmitic acid 222178 PubChem C16H32O5 MEHUJCGAYMDLEL-CABCVRRESA-N C(CCC[C@H]([C@H](CCCCCCO)O)O)CCCC(=O)O 730 0.713 737 875 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 7.83
ACTARIT MSI2A InSource 4.23 209.1074 [M+H-CH2O2]+ 80 1.954 2967082 0.793 Actarit CHEBI:31173 ChEBI C10H11NO3 MROJXXOCABQVEF-UHFFFAOYSA-N CC(=O)NC1=CC=C(C=C1)CC(=O)O 914 0.804 934 957 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives NA Benzene and substituted derivatives 3.83
5.ALPHA.-PREGNAN-3.ALPHA.,17-DIOL-20-ONE 3-SULFATE MSI2A InSource 8.52 251.1624 [M+H]+ 40 3.339 315012 0.504 5.alpha.-Pregnan-3.alpha.,17-diol-20-one 3-sulfate NIST:1284628 NIST MS C21H34O6S MSAPJYZRJQHMSM-JRRMKBMNSA-N CC([C@@]1(O)CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])C[C@H](OS(=O)(O)=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)=O 862 0.805 875 964 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Sulfated steroids Sulfated steroids 8.29
2-(7-KETO-6-METHYL-OCTYL)-2H-FURAN-5-ONE MSI2A InSource 7.169 214.1799 [M+H-CO]+ 20 3.115 1960737 0.88 5-(6-Methyl-7-oxooctyl)furan-2(5H)-one 2-(7-keto-6-methyl-octyl)-2H-furan-5-one 11075054 PubChem C13H20O3 MSOHKYKACHEERC-UHFFFAOYSA-N CC(CCCCCC1C=CC(=O)O1)C(=O)C 761 0.768 819 892 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Dihydrofurans Furanones Butenolides 7.78
7-ISOPROPYL-9-KETO-1,4A-DIMETHYL-3,4,10,10A-TETRAHYDRO-2H-PHENANTHRENE-1-CARBOXYLIC ACID MSI2A Regular 9.431 315.1954 [M+H]+ 40 3.444 1960879 0.944 1,4a-Dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid 7-isopropyl-9-keto-1,4a-dimethyl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid 10018535 PubChem C20H26O3 MSWJSDLNPCSSNW-UHFFFAOYSA-N CC(C)C1=CC2=C(C=C1)C3(CCCC(C3CC2=O)(C)C(=O)O)C 885 0.855 918 940 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids 8.97
3-METHYL-1-PHENYL-PENT-1-YN-3-OL MSI2A InSource 7.839 205.1044 [M+H-H2O]+ 40 2.806 1027842 0.972 3-Methyl-1-phenyl-1-pentyn-3-ol 3-methyl-1-phenyl-pent-1-yn-3-ol 102729 PubChem C12H14O MTBIBEIZKLZPIM-UHFFFAOYSA-N CCC(C)(C#CC1=CC=CC=C1)O 545 0.656 694 973 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives NA Benzene and substituted derivatives 7.62
(1R,4AS,10AR)-7-(1-HYDROXY-1-METHYL-ETHYL)-9-KETO-1,4A-DIMETHYL-3,4,10,10A-TETRAHYDRO-2H-PHENANTHRENE-1-CARBOXYLIC ACID MSI2A Regular 7.978 313.1795 [M+H-H2O]+ 40 3.318 687275 0.653 15-Hydroxy-7-oxodehydroabietic acid (1R,4aS,10aR)-7-(1-hydroxy-1-methyl-ethyl)-9-keto-1,4a-dimethyl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid 14017925 PubChem C20H26O4 MXPXAZNVQUWDFH-NSISKUIASA-N C[C@]12CCC[C@@]([C@@H]1CC(=O)C3=C2C=CC(=C3)C(C)(C)O)(C)C(=O)O 851 0.811 884 926 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids 8.07
2-[(2-PHENOXYACETYL)AMINO]ACETIC ACID MSI2A InSource 3.76 194.1176 [M+H]+ 40 2.594 214564 0.79 N-(Phenoxyacetyl)glycine 2-[(2-phenoxyacetyl)amino]acetic acid 300109 PubChem C10H11NO4 MYTAKEVMLYCYIE-UHFFFAOYSA-N C1=CC=C(C=C1)OCC(=O)NCC(=O)O 821 0.703 879 975 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 3.52
DECAHYDRO-2-NAPHTHALENECARBOXYLIC ACID MSI2A Regular 8.327 183.1376 [M+H]+ 20 3.267 243161 0.385 Decahydro-2-naphthoic acid Decahydro-2-naphthalenecarboxylic acid CHEBI:34667 ChEBI C11H18O2 MYVFQFVSXKPBEM-UHFFFAOYSA-N OC(=O)C1CCC2CCCCC2C1 262 0.663 472 684 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acids Carboxylic acids 7.35
3-[(E)-PROP-1-ENYL]GLUTARIC ACID MSI2A Regular 5.162 155.0699 [M+H-H2O]+ 20 3.098 947276 0.586 3-[(E)-Prop-1-enyl]pentanedioic acid 3-[(E)-prop-1-enyl]glutaric acid 71480945 PubChem C8H12O4 MZNNPGRTALKBID-NSCUHMNNSA-N C/C=C/C(CC(=O)O)CC(=O)O 473 0.69 594 865 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 4.52
(6S)-2-METHYL-6-(4-METHYLPHENYL)HEPT-2-EN-4-ONE MSI2A InSource 9.256 349.2349 [M+H]+ 40 2.052 2075731 0.777 (+)-(S)-ar-turmerone (6S)-2-methyl-6-(4-methylphenyl)hept-2-en-4-one CHEBI:70159 ChEBI C15H20O NAAJVHHFAXWBOK-ZDUSSCGKSA-N C[C@@H](CC(=O)C=C(C)C)c1ccc(C)cc1 924 0.838 951 975 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids 9.16
L-GAMMA-GLUTAMYL-S-[(5S,6R,7E,9E,11Z,14Z)-5-HYDROXY-1-METHOXY-1-OXOICOSA-7,9,11,14-TETRAEN-6-YL]-L-CYSTEINYLGLYCINE MSI2A InSource 7.668 217.1052 [M+Na]+ 40 3.163 208734 0.567 leukotriene C4 methyl ester L-gamma-glutamyl-S-[(5S,6R,7E,9E,11Z,14Z)-5-hydroxy-1-methoxy-1-oxoicosa-7,9,11,14-tetraen-6-yl]-L-cysteinylglycine CHEBI:138115 ChEBI C31H49N3O9S NEICPYXCIYSWOH-UYCXAPQFSA-N C(/C=CCCCCC)C=C/C=C/C=C/[C@H]([C@@H](O)CCCC(=O)OC)SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(NCC(=O)O)=O 798 0.667 796 942 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Oligopeptides 7.05
O-SEMIDINE MSI2A InSource 6.377 213.1018 [M+H]+ 40 2.38 7163493 0.975 2-Aminodiphenylamine o-semidine 68297 PubChem C12H12N2 NFCPRRWCTNLGSN-UHFFFAOYSA-N C1=CC=C(C=C1)NC2=CC=CC=C2N 806 0.809 866 910 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Aniline and substituted anilines Aniline and substituted anilines 5.39
(1R,4S,5S,6R,9R)-5,6-DIHYDROXY-4,11,11-TRIMETHYL-8-METHYLENE-BICYCLO[7.2.0]UNDECAN-3-ONE MSI2A Regular 7.452 253.1785 [M+H]+ 20 3.83 832063 0.604 Walleminone (1R,4S,5S,6R,9R)-5,6-dihydroxy-4,11,11-trimethyl-8-methylene-bicyclo[7.2.0]undecan-3-one 15431312 PubChem C15H24O3 NGQXJSTYWWTPOG-VGYDOTAVSA-N C[C@H]1[C@@H]([C@@H](CC(=C)[C@@H]2CC([C@@H]2CC1=O)(C)C)O)O 665 0.77 754 820 MONA Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids 7.09
DIMETHYL PHTHALATE MSI2A InSource 6.105 195.0993 [M+H]+ 20 3.183 679409 0.431 Dimethyl phthalate CHEBI:4609 ChEBI C10H10O4 NIQCNGHVCWTJSM-UHFFFAOYSA-N COC(=O)c1ccccc1C(=O)OC 498 0.763 563 696 MONA Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Benzoic acid esters 5.93
3-[4-[2-[4-[2,3-BIS(OXIDANYL)PROPOXY]PHENYL]PROPAN-2-YL]PHENOXY]PROPANE-1,2-DIOL MSI2A Regular 7.058 394.2231 [M+NH4]+ 20 0.252 10230704 0.957 Bisphenol A bis(2,3-dihydroxypropyl) ether 3-[4-[2-[4-[2,3-bis(oxidanyl)propoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol 110678 PubChem C21H28O6 NISVZEWKUNUGQQ-UHFFFAOYSA-N CC(C)(C1=CC=C(C=C1)OCC(CO)O)C2=CC=C(C=C2)OCC(CO)O 753 0.913 976 977 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Diphenylmethanes Diphenylmethanes 6.28
(Z)-2-OCTYLPENT-2-ENEDIOIC ACID MSI2A Regular 8.549 225.1483 [M+H-H2O]+ 20 3.3 3367720 0.847 (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 688 0.731 729 796 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 8.31
MCULE-6080310100 MSI2A InSource 8.257 273.1468 [M+H-C2H4O2]+ 40 3.133 328319 0.805 MCULE-6080310100 45360158 PubChem C26H38O8 NLLJGJGLOHFJMI-FDPZVKDNSA-N CC(C)C(=O)O[C@H]1[C@@H]([C@@]2([C@H](CCC[C@]23CO3)[C@@]4([C@]1(OC5(CC4)CC(=O)OC5)C)C)C)OC(=O)C 808 0.749 854 892 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Naphthopyrans Naphthopyrans 8.96
4-(BROMOMETHYL)BENZOIC ACID METHYL ESTER MSI2A InSource 6.502 222.1126 [M+H]+ 40 2.693 323644 0.903 Methyl 4-(bromomethyl)benzoate 4-(bromomethyl)benzoic acid methyl ester 256687 PubChem C9H9BrO2 NLWBJPPMPLPZIE-UHFFFAOYSA-N COC(=O)C1=CC=C(C=C1)CBr 747 0.704 848 938 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Benzoic acid esters 6.42
3-DIPHENYLPHOSPHORYLPROPIONIC ACID MSI2A Regular 6.241 275.0833 [M+H]+ 40 2.72 862495 0.8 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 699 0.657 795 824 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenylphosphines and derivatives Phenylphosphines and derivatives 7.12
(9E,11Z)-8-HYDROXYOCTADECA-9,11-DIENOIC ACID MSI2A Regular 9.591 279.2318 [M+H-H2O]+ 40 3.225 1674476 0.6 (9E,11Z)-8-Hydroxyoctadeca-9,11-dienoic acid (9E,11Z)-8-hydroxyoctadeca-9,11-dienoic acid 45359531 PubChem C18H32O3 NTYHQKJCCYNCMG-LMEHAKNHSA-N CCCCCC/C=CC=CC(CCCCCCC(=O)O)O 557 0.664 675 914 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives 10.15
5BETA-DIHYDROTESTOSTERONE MSI2A InSource 8.389 203.0526 [2M+H]+ 40 3.208 237014 0.428 5b-Dihydrotestosterone (1S,2S,7R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadecan-5-one 5beta-Dihydrotestosterone HMDB0006770 HMDB C19H30O2 NVKAWKQGWWIWPM-MISPCMORSA-N [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])CC(=O)CC[C@]12C 776 0.691 820 939 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Androgens and derivatives 8.8
(3R)-3-[(4-CARBOXYBUTANOYL)OXY]-4-(TRIMETHYLAZANIUMYL)BUTANOATE MSI2A Regular 1.64 276.1442 [M+H]+ 40 1.967 273943 0.975 Glutarylcarnitine (3R)-3-[(4-carboxybutanoyl)oxy]-4-(trimethylazaniumyl)butanoate HMDB0013130 HMDB C12H21NO6 NXJAXUYOQLTISD-SECBINFHSA-N C[N+](C)(C)C[C@@H](CC([O-])=O)OC(=O)CCCC(O)=O 643 0.678 886 984 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Acyl carnitines 2.44
GUANOSINE MSI2A Regular 1.788 284.0991 [M+H]+ 20 0 5345232 0.975 Guanosine 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-1H-purin-6-one Guanosine HMDB0000133 HMDB C10H13N5O5 NYHBQMYGNKIUIF-UUOKFMHZSA-N NC1=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N1 610 1 999 999 MONA Organic compounds Nucleosides, nucleotides, and analogues Purine nucleosides NA Purine nucleosides 1.08
10-UNDECYNOIC ACID MSI2A Regular 7.412 183.1376 [M+H]+ 20 3.356 270278 0.446 10-undecynoic acid LMFA01030618 LipidMaps C11H18O2 OAOUTNMJEFWJPO-UHFFFAOYSA-N C(O)(=O)CCCCCCCCC#C 522 0.676 601 940 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 8.24
2-[(1R,4S,5R,7R,8S,10S)-4-HYDROXY-5,10-DIMETHYL-11-OXATRICYCLO[6.2.1.01,5]UNDECAN-7-YL]ACRYLIC ACID MSI2A Regular 7.584 203.143 [M+H-CH4O3]+ 40 3.219 300656 0.706 2-[(1R,4S,5R,7R,8S,10S)-4-Hydroxy-5,10-dimethyl-11-oxatricyclo[6.2.1.01,5]undecan-7-yl]prop-2-enoic acid 2-[(1R,4S,5R,7R,8S,10S)-4-hydroxy-5,10-dimethyl-11-oxatricyclo[6.2.1.01,5]undecan-7-yl]acrylic acid 75368819 PubChem C15H22O4 OCDVJJQZCCOISH-WTBCFXLOSA-N C[C@H]1C[C@H]2[C@H](C[C@]3([C@@]1(O2)CC[C@@H]3O)C)C(=C)C(=O)O 699 0.771 842 915 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Oxanes Oxanes 6.83
2-AMINO-9-[(2S,5S)-3,4-DIHYDROXY-5-METHYLOL-TETRAHYDROFURAN-2-YL]-7-METHYL-PURIN-9-IUM-6-OLATE MSI2A Regular 1.417 166.0722 [M+H-C5H8O4]+ 40 2.73 372458 0.93 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 677 0.803 819 973 NIST17 MSMS Organic compounds Nucleosides, nucleotides, and analogues Purine nucleosides NA Purine nucleosides 1.42
(2S,3R,4S,5R)-2-ADENIN-9-YL-5-METHYLOL-TETRAHYDROFURAN-3,4-DIOL MSI2A Regular 1.833 268.1041 [M+H]+ 40 1.619 19753144 0.988 (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 954 0.852 978 988 NIST17 MSMS Organic compounds Nucleosides, nucleotides, and analogues Purine nucleosides NA Purine nucleosides 1.15
2,5-HEXANEDIONE MSI2A Regular 2.735 115.075 [M+H]+ 20 2.276 348268 0.574 2,5-Hexanedione LMFA12000081 LipidMaps C6H10O2 OJVAMHKKJGICOG-UHFFFAOYSA-N CC(CCC(C)=O)=O 379 0.782 758 989 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Ketones 3.14
(1S,6S,8R,11R)-2,6,9-TRIMETHYL-6-METHYLOL-TRICYCLO[5.4.0.02,9]UNDECANE-8,11-DIOL MSI2A Regular 7.038 193.1587 [M+H-C2H6O2]+ 40 2.86 454178 0.875 (1S,6S,8R,11R)-6-(Hydroxymethyl)-2,6,9-trimethyltricyclo[5.4.0.02,9]undecane-8,11-diol (1S,6S,8R,11R)-2,6,9-trimethyl-6-methylol-tricyclo[5.4.0.02,9]undecane-8,11-diol 23815357 PubChem C15H26O3 OLWYTMKUCGVHCZ-VQYQIXSWSA-N C[C@@]1(CCCC2([C@@H]3C1[C@H](C2(C[C@H]3O)C)O)C)CO 737 0.784 843 939 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Monoterpenoids Bicyclic monoterpenoids 6.52
CORTICOSTERONE MSI2A Regular 7.567 347.2218 [M+H]+ 40 3.533 1441989 0.979 Corticosterone (1S,2R,10S,11S,14S,15S,17S)-17-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadec-6-en-5-one Corticosterone HMDB0001547 HMDB C21H30O4 OMFXVFTZEKFJBZ-HJTSIMOOSA-N [H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])[C@@]([H])(O)C[C@]12C)C(=O)CO 805 0.817 870 929 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Hydroxysteroids 21-hydroxysteroids 7.59
(2R)-2-[[(2S)-2-AMINOPROPANOYL]AMINO]-3-PHENYL-PROPIONIC ACID MSI2A InSource 2.332 414.0857 [M+H]+ 20 0.689 465880 1 H-ALA-D-PHE-OH (2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenyl-propionic acid 6992398 PubChem C12H16N2O3 OMNVYXHOSHNURL-WCBMZHEXSA-N C[C@@H](C(=O)N[C@H](CC1=CC=CC=C1)C(=O)O)N 601 0.683 956 968 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Peptides 3
4-HYDROXY-2,6,6,10,14-PENTAMETHYL-11,13-DIOXATETRACYCLO[8.8.0.02,7.012,17]OCTADECA-4,12(17)-DIENE-3,16-QUINONE MSI2A Regular 8.745 203.1433 [M+H-C7H10O4]+ 40 3.194 2094039 0.824 4-Hydroxy-2,6,6,10,14-pentamethyl-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-4,12(17)-diene-3,16-dione 4-hydroxy-2,6,6,10,14-pentamethyl-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-4,12(17)-diene-3,16-quinone 129008922 PubChem C21H28O5 ORKFUAJHKSRPFC-UHFFFAOYSA-N CC1CC(=O)C2=C(O1)OC3(CCC4C(C=C(C(=O)C4(C3C2)C)O)(C)C)C 829 0.827 891 903 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Naphthopyrans Naphthopyrans 8.46
(5E)-7-ISOPROPYL-4,10-DIMETHYLENE-CYCLODEC-5-EN-1-OL MSI2A Regular 9.001 203.1792 [M+H-H2O]+ 20 2.743 1118483 0.315 5-Cyclodecen-1-ol, 4,10-bis(methylene)-7-(1-methylethyl)-, (1R,5E,7S)- (5E)-7-isopropyl-4,10-dimethylene-cyclodec-5-en-1-ol 13304974 PubChem C15H24O OSSWBZXPRYZGRO-VMPITWQZSA-N CC(C)CCCC(=C)C(CCC(=C)/C=C1)O 734 0.669 785 877 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Germacrane sesquiterpenoids 9.06
N-ACETYLASPARTIC ACID MSI2A Regular 0.943 176.0553 [M+H]+ 20 1.528 5251800 0.984 N-Acetyl-L-aspartic acid (2S)-2-acetamidobutanedioic acid N-Acetylaspartic acid HMDB0000812 HMDB C6H9NO5 OTCCIMWXFLJLIA-BYPYZUCNSA-N CC(=O)N[C@@H](CC(O)=O)C(O)=O 976 0.842 984 995 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aspartic acid and derivatives 0.8
N-ACETYLTHREONINE MSI2A Regular 1.27 120.0652 [M+H-C2H2O]+ 20 1.485 679723 0.82 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 825 0.871 987 999 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N-acyl-L-alpha-amino acids 0.72
(+)-GARCINIA ACID MSI2A Regular 0.689 129.0179 [M+H-CH2O3]+ 20 2.295 1422626 0.57 (+)-garcinia acid CHEBI:68235 ChEBI C6H6O7 PFHZIWAVXDSFTB-CVYQJGLWSA-N [H][C@@]1(OC(=O)C[C@@]1(O)C(O)=O)C(O)=O 341 0.714 438 748 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Tricarboxylic acids and derivatives Tricarboxylic acids and derivatives 0.85
5-[2-(3-FURYL)ETHYL]-5,6-DIMETHYL-8A-METHYLOL-3,4,4A,6,7,8-HEXAHYDRONAPHTHALENE-1-CARBOXYLIC ACID MSI2A InSource 9.02 251.1621 [M+H]+ 40 3.063 174112 0.433 5-[2-(Furan-3-yl)ethyl]-8a-(hydroxymethyl)-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid 5-[2-(3-furyl)ethyl]-5,6-dimethyl-8a-methylol-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid 12310371 PubChem C20H28O4 PHKSUFCCGLWIMC-UHFFFAOYSA-N CC1CCC2(C(C1(C)CCC3=COC=C3)CCC=C2C(=O)O)CO 825 0.762 849 943 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Colensane and clerodane diterpenoids 8.41
3ALPHA,11BETA-DIHYDROXY-5BETA-ANDROSTANE-17-ONE MSI2A Regular 8.761 289.2163 [M+H-H2O]+ 40 3.176 266661 0.603 3alpha,11beta-Dihydroxy-5beta-androstane-17-one CHEBI:34351 ChEBI C19H30O3 PIXFHVWJOVNKQK-DLAZEALESA-N C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CCC2=O 781 0.776 838 941 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Androgens and derivatives 7.99
4,4-DIMETHYLCYCLOHEXANE-1,3-QUINONE MSI2A Regular 5.335 141.0907 [M+H]+ 20 2.954 426392 0.381 4,4-Dimethyl-1,3-cyclohexanedione 4,4-dimethylcyclohexane-1,3-quinone 136360 PubChem C8H12O2 PLGPBTCNKJQJHQ-UHFFFAOYSA-N CC1(CCC(=O)CC1=O)C 390 0.663 614 829 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds 1,3-dicarbonyl compounds 4.47
(E)-5-(3,3-DIMETHYLNORBORNAN-2-YL)PENT-3-EN-2-ONE MSI2A InSource 9.527 305.2109 [M+H]+ 40 2.855 106751 0.371 (E)-5-(3,3-Dimethyl-2-bicyclo[2.2.1]heptanyl)pent-3-en-2-one (E)-5-(3,3-dimethylnorbornan-2-yl)pent-3-en-2-one 5937532 PubChem C14H22O PMWMFQBVQIZNOD-SNAWJCMRSA-N CC(=O)/C=C/CC1C2CCC(C2)C1(C)C 688 0.669 762 904 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Monoterpenoids Bicyclic monoterpenoids 8.98
4-[(PHENYLTHIO)METHYL]BENZOIC ACID MSI2A InSource 8.442 222.1488 [M+H]+ 40 2.788 177802 0.525 4-[(Phenylthio)methyl]benzoic acid 4-[(phenylthio)methyl]benzoic acid 875824 PubChem C14H12O2S PPCGTVWKHISHFJ-UHFFFAOYSA-N C1=CC=C(C=C1)SCC2=CC=C(C=C2)C(=O)O 701 0.678 816 939 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Benzoic acids 7.78
[(1R,2R)-3-OXO-2-PENTYLCYCLOPENTYL]ACETIC ACID MSI2A InSource 6.87 213.1095 [M+H]+ 20 2.972 168453 0.486 (-)-9,10-dihydrojasmonic acid [(1R,2R)-3-oxo-2-pentylcyclopentyl]acetic acid LMFA02020204 LipidMaps C12H20O3 PQEYTAGBXNEUQL-NXEZZACHSA-N C1(CC[C@@H]([C@H]1CCCCC)CC(O)=O)=O 296 0.65 463 972 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Jasmonic acids 7.4
PSEUDOURIDINE MSI2A InSource 0.947 245.0265 [M+H]+ 20 2.62 3864500 0.776 Pseudouridine 5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione Pseudouridine HMDB0000767 HMDB C9H12N2O6 PTJWIQPHWPFNBW-GBNDHIKLSA-N OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)C1=CNC(=O)NC1=O 439 0.743 728 868 MONA Organic compounds Nucleosides, nucleotides, and analogues Nucleoside and nucleotide analogues NA Nucleoside and nucleotide analogues 0.96
HEXADEC-15-YNOIC ACID MSI2A Regular 9.637 253.2157 [M+H]+ 20 3.792 1080231 0.698 Hexadec-15-ynoic acid hexadec-15-ynoic acid 127256 PubChem C16H28O2 PUZGUNYANHPRKM-UHFFFAOYSA-N C#CCCCCCCCCCCCCCC(=O)O 760 0.715 798 909 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 10
2-(2,5-DIMETHOXY-4-PROPYL-PHENYL)ETHYLAMINE MSI2A Regular 4.89 224.1645 [M+H]+ 40 2.453 340862 0.598 2C-P 2-(2,5-dimethoxy-4-propyl-phenyl)ethylamine 44350080 PubChem C13H21NO2 PZJOKFZGPTVNBF-UHFFFAOYSA-N CCCC1=CC(=C(C=C1OC)CCN)OC 654 0.736 831 886 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Methoxybenzenes Dimethoxybenzenes 5.52
(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 8.758 387.1935 [M+H-H2O]+ 40 2.389 249600 0.508 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 729 0.662 767 875 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Androgens and derivatives 8.97
ETIOCHOLANOLONE MSI2A InSource 8.169 251.1627 [2M+H]+ 40 3.031 105674 0.376 Etiocholanolone (1S,2S,5R,7R,10R,11S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadecan-14-one Etiocholanolone HMDB0000490 HMDB C19H30O2 QGXBDMJGAMFCBF-BNSUEQOYSA-N [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@]([H])(O)CC[C@]12C 766 0.754 813 949 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Androgens and derivatives 8.82
1-HEXADECANOYL-RAC-GLYCEROL MSI2A Regular 10.516 331.2845 [M+H]+ 20 2.731 1196887 0.848 MG(16:0/0:0/0:0)[rac] 1-hexadecanoyl-rac-glycerol LMGL01010001 LipidMaps C19H38O4 QHZLMUACJMDIAE-UHFFFAOYSA-N OCC(COC(=O)CCCCCCCCCCCCCCC)(O)[H] 465 0.75 753 822 MONA Organic compounds Lipids and lipid-like molecules Glycerolipids Monoradylglycerols 1-monoacylglycerols 10.4
6-AMINO-1-BENZYL-PYRIMIDINE-2,4-QUINONE MSI2A InSource 3.907 178.1227 [M+H]+ 40 1.212 559032 0.919 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 230 0.665 977 988 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Diazines Pyrimidines and pyrimidine derivatives Pyrimidones 3.76
(3E,5S)-3-[[(1S,2R,4AS,6R,8AR)-1,6-DIMETHYL-2-[(E)-PROP-1-ENYL]-4A,5,6,7,8,8A-HEXAHYDRO-2H-NAPHTHALEN-1-YL]-HYDROXY-METHYLENE]-1-METHYL-5-METHYLOL-PYRROLIDINE-2,4-QUINONE MSI2A InSource 8.741 253.1624 [M+Na]+ 40 2.975 399524 0.578 Equisetin (3E,5S)-3-[[(1S,2R,4aS,6R,8aR)-1,6-dimethyl-2-[(E)-prop-1-enyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-hydroxy-methylene]-1-methyl-5-methylol-pyrrolidine-2,4-quinone 54684703 PubChem C22H31NO4 QNQBPPQLRODXET-AIMHRHHOSA-N C/C=C/[C@@H]1C=C[C@@H]2C[C@@H](CC[C@H]2[C@]1(C)/C(=C/C(=O)[C@@H](N(C3=O)C)CO)/O)C 880 0.827 889 964 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyrrolidines N-alkylpyrrolidines N-alkylpyrrolidines 8.24
6-HEPTYLOXAN-2-ONE MSI2A InSource 8.314 211.1328 [M+H-H2O]+ 40 2.936 112583 0.593 xi-5-Dodecanolide 6-heptyloxan-2-one HMDB0037742 HMDB C12H22O2 QRPLZGZHJABGRS-UHFFFAOYSA-N CCCCCCCC1CCCC(=O)O1 716 0.679 750 946 NIST17 MSMS Organic compounds Organoheterocyclic compounds Lactones Delta valerolactones Delta valerolactones 8.46
(1R,3AS,3BR,5AS,9AS,9BS,11AS)-1-HYDROXY-1,9A,11A-TRIMETHYL-2,3,3A,3B,4,5,5A,6,9,9B,10,11-DODECAHYDROINDEN[4,5-H]ISOCHROMEN-7-ONE MSI2A Regular 8.851 289.2163 [M+H-H2O]+ 40 3.116 308887 0.509 UNII-8HY1B140EI (1R,3aS,3bR,5aS,9aS,9bS,11aS)-1-hydroxy-1,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydroinden[4,5-h]isochromen-7-one 13728274 PubChem C19H30O3 QSLJIVKCVHQPLV-IWLBWFBKSA-N C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@]2(C)O)CC[C@@H]4[C@@]3(COC(=O)C4)C 730 0.756 832 934 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroid lactones Steroid lactones 8.56
BENZOIC ACID (5-BENZOYLOXY-3-CHLORO-4,6-DIHYDROXY-CYCLOHEXEN-1-YL)METHYL ESTER MSI2A InSource 8.561 256.1333 [M+Na]+ 40 1.361 984091 0.583 (5-Benzoyloxy-3-chloro-4,6-dihydroxycyclohexen-1-yl)methyl benzoate benzoic acid (5-benzoyloxy-3-chloro-4,6-dihydroxy-cyclohexen-1-yl)methyl ester 45360020 PubChem C21H19ClO6 QUOOWFYEPMIYFF-UHFFFAOYSA-N C1=CC=C(C=C1)C(=O)OCC2=CC(C(C(C2O)OC(=O)C3=CC=CC=C3)O)Cl 908 0.674 936 984 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Benzoic acid esters 8.02
5-(BENZYLAMINO)-3H-1,3,4-THIADIAZOLE-2-THIONE MSI2A InSource 4.707 178.1225 [M+H]+ 40 1.233 532947 0.883 5-(Benzylamino)-1,3,4-thiadiazole-2-thiol 5-(benzylamino)-3H-1,3,4-thiadiazole-2-thione 830422 PubChem C9H9N3S2 QWHHWOMUBFYDRB-UHFFFAOYSA-N C1=CC=C(C=C1)CNC2=NNC(=S)S2 454 0.685 980 991 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzylamines Benzylamines 5.51
2-(2,6-DIMETHYLPHENOXY)ACETIC ACID ETHYL ESTER MSI2A Regular 7.066 209.117 [M+H]+ 20 0.7 2647638 0.91 Ethyl 2,6-dimethylphenoxyacetate 2-(2,6-dimethylphenoxy)acetic acid ethyl ester 223596 PubChem C12H16O3 QXQQEZSRMZQLEO-UHFFFAOYSA-N CCOC(=O)COC1=C(C=CC=C1C)C 380 0.669 928 953 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenoxyacetic acid derivatives Phenoxyacetic acid derivatives 7.83
6-OXO-OCTADECANOIC ACID MSI2A Regular 9.795 281.2469 [M+H-H2O]+ 20 3.691 3401577 0.6 Lactarinic acid 6-oxo-octadecanoic acid LMFA02000243 LipidMaps C18H34O3 QZLYZQUYIQGGOQ-UHFFFAOYSA-N C(CCCC(O)=O)C(CCCCCCCCCCCC)=O 655 0.722 733 876 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 10.25
(3R)-3-(ACETYLOXY)-4-(TRIMETHYLAZANIUMYL)BUTANOATE MSI2A Regular 1.022 204.123 [M+H]+ 40 1.237 14340220 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 706 0.813 979 999 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Acyl carnitines 1.85
2-[(1S,2R,6S,7R)-3,5-DIKETO-4-AZATRICYCLO[5.2.1.02,6]DECAN-4-YL]PROPIONIC ACID MSI2A Regular 2.882 238.1072 [M+H]+ 20 0.693 812685 0.935 2-[(1S,2R,6S,7R)-3,5-Dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoic acid 2-[(1S,2R,6S,7R)-3,5-diketo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propionic acid 16411317 PubChem C12H15NO4 REFMTLIXGKZVDF-RQOWMOBWSA-N CC(C(=O)O)N1C(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C1=O 489 0.713 900 973 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 3.76
N-ACETYLGLUTAMIC ACID MSI2A Regular 0.986 172.0604 [M+H-H2O]+ 20 0.773 1913290 0.874 N-Acetyl-L-glutamic acid (2S)-2-acetamidoglutaric acid N-acetylglutamic acid 70914 PubChem C7H11NO5 RFMMMVDNIPUKGG-YFKPBYRVSA-N CC(=O)N[C@@H](CCC(=O)O)C(=O)O 902 0.798 983 989 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Glutamic acid and derivatives 1.17
N-(1-BENZYL-2-HYDROXY-ETHYL)BENZAMIDE MSI2A InSource 6.471 221.0808 [M+H]+ 40 2.341 133269 0.413 N-Benzoyl-L-phenylalaninol N-(1-benzyl-2-hydroxy-ethyl)benzamide 100005 PubChem C16H17NO2 RFYNAVYPYXLVOM-UHFFFAOYSA-N C1=CC=C(C=C1)CC(CO)NC(=O)C2=CC=CC=C2 877 0.742 903 962 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenethylamines Amphetamines and derivatives 7.13
(4R)-4-[(3R,5S,9S,10S,12S,13R,14S,17R)-3,12-DIHYDROXY-7-KETO-10,13-DIMETHYL-1,2,3,4,5,6,8,9,11,12,14,15,16,17-TETRADECAHYDROCYCLOPENTA[A]PHENANTHREN-17-YL]VALERIC ACID MSI2A InSource 8.878 299.162 [M+H-3H2O]+ 40 3.587 258619 0.59 (3|A,5|A,12|A)-3,12-Dihydroxy-7-oxo-cholan-24-oic Acid (4R)-4-[(3R,5S,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-7-keto-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]valeric acid 46783581 PubChem C24H38O5 RHCPKKNRWFXMAT-QHMGNDAISA-N C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3C2C(=O)C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 779 0.759 840 911 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Dihydroxy bile acids, alcohols and derivatives 8.6
PROGESTERONE MSI2A InSource 8.169 361.2372 [M+H]+ 40 3.207 205585 0.816 Progesterone (1S,2R,10S,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadec-6-en-5-one Progesterone HMDB0001830 HMDB C21H30O2 RJKFOVLPORLFTN-LEKSSAKUSA-N [H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C 672 0.702 792 912 MONA Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Pregnane steroids Gluco/mineralocorticoids, progestogins and derivatives 9.02
(E)-4-HYDROXYNON-2-ENOIC ACID MSI2A Regular 6.555 155.1063 [M+H-H2O]+ 20 3.007 1815091 0.47 4-Hydroxy-2-nonenoic acid (E)-4-hydroxynon-2-enoic acid 10442150 PubChem C9H16O3 RLNIWODKAMVILO-VOTSOKGWSA-N CCCCCC(/C=C/C(=O)O)O 835 0.884 880 984 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 6.52
LEUCINE MSI2A Regular 1.825 132.1016 [M+H]+ 20 0.758 2145296 0.751 L-Leucine (2S)-2-amino-4-methylpentanoic acid Leucine HMDB0000687 HMDB C6H13NO2 ROHFNLRQFUQHCH-YFKPBYRVSA-N CC(C)C[C@H](N)C(O)=O 538 0.718 917 999 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Leucine and derivatives 1.63
METHYL 9Z-TETRADECENOATE MSI2A Regular 9.245 241.216 [M+H]+ 20 3.784 2948443 0.694 Methyl 9Z-tetradecenoate Methyl 9Z-tetradecenoate LMFA07010493 LipidMaps C15H28O2 RWIPSJUSVXDVPB-SREVYHEPSA-N O=C(OC)CCCCCCC/C=CCCCC 666 0.686 711 870 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty acid methyl esters 9.39
4-METHOXYBENZOIC ACID [(1S,3R,3AS,4S,8AR)-1,3-DIHYDROXY-3-ISOPROPYL-6,8A-DIMETHYL-1,2,3A,4,5,8-HEXAHYDROAZULEN-4-YL] ESTER MSI2A InSource 8.436 251.1464 [M+H-C8H12O5]+ 40 3.259 507046 0.574 [(1S,3R,3As,4S,8aR)-1,3-dihydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-methoxybenzoate 4-methoxybenzoic acid [(1S,3R,3aS,4S,8aR)-1,3-dihydroxy-3-isopropyl-6,8a-dimethyl-1,2,3a,4,5,8-hexahydroazulen-4-yl] ester 23786456 PubChem C23H32O5 RXDHJTUMDKQLEV-PTLNGURQSA-N CC1=CC[C@]2([C@H](C[C@]([C@@H]2[C@H](C1)OC(=O)C3=CC=C(C=C3)OC)(C(C)C)O)O)C 919 0.876 936 969 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids 8.46
3-HEPTYL-3,6-DIHYDRO-1H-FURO[3,4-C]FURAN-4-ONE MSI2A Regular 8.627 225.1484 [M+H]+ 40 2.788 460147 0.464 3-Heptyl-3,6-dihydro-1H-furo[3,4-c]furan-4-one 3-heptyl-3,6-dihydro-1H-furo[3,4-c]furan-4-one 45359295 PubChem C13H20O3 RZJOQWGCSRXCLA-UHFFFAOYSA-N CCCCCCCC1C2=C(CO1)COC2=O 584 0.729 771 909 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Furofurans Furofurans 7.84
2,3-DIHYDROXYPROPYL (9E)-OCTADEC-9-ENOATE MSI2A InSource 11.299 338.3421 [M+H]+ 40 2.971 606986 0.968 1-[(9E)-octadecenoyl]glycerol 2,3-dihydroxypropyl (9E)-octadec-9-enoate CHEBI:131342 ChEBI C21H40O4 RZRNAYUHWVFMIP-MDZDMXLPSA-N OC(CO)COC(=O)CCCCCCC/C=C/CCCCCCCC 691 0.651 763 943 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Glycerolipids Monoradylglycerols 1-monoacylglycerols 10.74
2-AMINO-2-(P-TOLYL)ACETIC ACID MSI2A InSource 2.69 224.1282 [M+H-NH3]+ 40 2.314 282086 0.694 2-Amino-2-(4-methylphenyl)acetic Acid 2-amino-2-(p-tolyl)acetic acid 5152152 PubChem C9H11NO2 RZRRCPHBUKHOEY-UHFFFAOYSA-N CC1=CC=C(C=C1)C(C(=O)O)N 843 0.685 877 941 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 2.6
DIETHYLHEXYL ADIPATE MSI2A Regular 11.021 371.3158 [M+H]+ 20 2.213 1367991 0.782 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 816 0.659 877 987 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty acid esters 11.14
(Z)-2-METHYLBUT-2-ENOIC ACID [(4R,6R)-6-ISOVALERYLOXY-11-KETO-3,3,7,9-TETRAMETHYL-4-TRICYCLO[5.4.0.02,8]UNDEC-9-ENYL] ESTER MSI2A InSource 9.189 203.0526 [M+Na]+ 40 3.215 245096 0.403 [(4R,6R)-3,3,7,9-Tetramethyl-6-(3-methylbutanoyloxy)-11-oxo-4-tricyclo[5.4.0.02,8]undec-9-enyl] (Z)-2-methylbut-2-enoate (Z)-2-methylbut-2-enoic acid [(4R,6R)-6-isovaleryloxy-11-keto-3,3,7,9-tetramethyl-4-tricyclo[5.4.0.02,8]undec-9-enyl] ester 23928005 PubChem C25H36O5 SCDIIKOGQOUENK-FGRHQERASA-N C/C=C(/C)C(=O)O[C@@H]1C[C@H](C2(C3C(C2C(=O)C=C3C)C1(C)C)C)OC(=O)CC(C)C 807 0.754 855 959 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Monoterpenoids Bicyclic monoterpenoids 9.74
ERYTHRONO-1,4-LACTONE MSI2A Regular 0.982 119.0335 [M+H]+ 20 1.983 2147476 0.953 Erythrono-1,4-lactone (3R,4R)-3,4-dihydroxyoxolan-2-one Erythrono-1,4-lactone HMDB0000349 HMDB C4H6O4 SGMJBNSHAZVGMC-PWNYCUMCSA-N O[C@@H]1COC(=O)[C@@H]1O 862 0.88 927 963 NIST17 MSMS Organic compounds Organoheterocyclic compounds Lactones Gamma butyrolactones Gamma butyrolactones 1.41
L-PROLYL-L-GLUTAMINE MSI2A Regular 0.628 147.0761 [M+H-C5H7NO]+ 20 1.512 1073025 0.914 Pro-Gln L-prolyl-L-glutamine CHEBI:74757 ChEBI C10H17N3O4 SHAQGFGGJSLLHE-BQBZGAKWSA-N NC(=O)CC[C@H](NC(=O)[C@@H]1CCCN1)C(O)=O 892 0.809 937 985 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 0.86
4-(3,12,14-TRIHYDROXY-10,13-DIMETHYL-HEXADECAHYDRO-CYCLOPENTA[A]PHENANTHREN-17-YL)-5H-FURAN-2-ONE MSI2A InSource 8.517 301.1292 [M+H]+ 40 3.197 129388 0.451 4-(3,12,14-Trihydroxy-10,13-Dimethyl-Hexadecahydro-Cyclopenta[a]Phenanthren-17-Yl)-5h-Furan-2-One 4-[(1S,2S,5S,7R,10R,11S,14R,15S,16R)-5,11,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadecan-14-yl]-2,5-dihydrofuran-2-one DB03671 DrugBank C23H34O5 SHIBSTMRCDJXLN-KCZCNTNESA-N [H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@@]([H])(O)CC[C@]4(C)[C@@]3([H])C[C@@]([H])(O)[C@]12C)C1=CC(=O)OC1 705 0.727 794 911 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroid lactones Cardenolides and derivatives 7.61
2,4,6-TRIMETHYL-N-[2-(TRIFLUOROMETHYL)PHENYL]BENZENESULFONAMIDE MSI2A InSource 8.522 416.2151 [M+NH4]+ 40 2.911 715008 0.879 2,4,6-trimethyl-N-[2-(trifluoromethyl)phenyl]benzenesulfonamide CHEBI:92812 ChEBI C16H16F3NO2S SKJJIFRWCCSXGL-UHFFFAOYSA-N CC1=CC(=C(C(=C1)C)S(=O)(=O)NC2=CC=CC=C2C(F)(F)F)C 668 0.671 780 921 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Sulfanilides Sulfanilides 8.7
(2S)-2-AMMONIO-3-(4-TERT-BUTOXYPHENYL)PROPIONATE MSI2A InSource 3.185 224.1284 [M+H]+ 40 2.018 418270 0.581 (2S)-2-Azaniumyl-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate (2S)-2-ammonio-3-(4-tert-butoxyphenyl)propionate 7408091 PubChem C13H19NO3 SNZIFNXFAFKRKT-NSHDSACASA-N CC(C)(C)OC1=CC=C(C=C1)C[C@@H](C(=O)[O-])[NH3+] 878 0.752 933 973 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 3.3
(2-AMINOETHOXY)[(2R)-2,3-BIS[(9Z,12Z)-OCTADECA-9,12-DIENOYLOXY]PROPOXY]PHOSPHINIC ACID MSI2A InSource 11.085 321.3153 [M+H]+ 40 2.97 165577 0.926 PE(18:2(9Z,12Z)/18:2(9Z,12Z)) (2-aminoethoxy)[(2R)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphinic acid HMDB0009093 HMDB C41H74NO8P SSCDRSKJTAQNNB-DWEQTYCFSA-N [H][C@@](COC(=O)CCCCCCCC=C/CC=C/CCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCC=C/CC=C/CCCCC 696 0.67 738 978 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines Phosphatidylethanolamines 10.27
(1R,3AR,8S,8AS)-1-ISOPROPYL-3A,6-DIMETHYL-2,3,4,7,8,8A-HEXAHYDROAZULENE-1,8-DIOL MSI2A InSource 6.861 267.1204 [M+H-H2O]+ 40 3.13 175750 0.488 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 617 0.665 692 911 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids 7.83
FASCICULIC ACID B MSI2A InSource 9.029 273.1845 [M+H-2H2O]+ 40 3.127 195543 0.532 Fasciculic acid B 5-{[14-(5,6-dihydroxy-6-methylheptan-2-yl)-5,16-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadec-1(10)-en-4-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid HMDB0036438 HMDB C36H60O9 SWRXIGFQDQTNKP-UHFFFAOYSA-N CC(CCC(O)C(C)(C)O)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(OC(=O)CC(C)(O)CC(O)=O)C(O)C(C)(C)C1CC3 615 0.653 747 851 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids 8.79
(Z)-7-[(1S,2S,3S,5R)-3-[(4-IODOPHENYL)SULFONYLAMINO]-6,6-DIMETHYL-NORPINAN-2-YL]HEPT-5-ENOIC ACID MSI2A InSource 8.567 291.1947 [M+H-C6H8INO3S]+ 40 2.993 109013 0.446 I-SAP (Z)-7-[(1S,2S,3S,5R)-3-[(4-iodophenyl)sulfonylamino]-6,6-dimethyl-norpinan-2-yl]hept-5-enoic acid 5312147 PubChem C22H30INO4S SZNMERGTFJHNSM-JAWYFFTGSA-N CC1([C@@H]2C[C@H]1[C@@H]([C@H](C2)NS(=O)(=O)C3=CC=C(C=C3)I)C/C=CCCCC(=O)O)C 660 0.665 748 931 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Monoterpenoids Bicyclic monoterpenoids 8.86
3-AZANYL-5-(MORPHOLIN-4-YLMETHYL)-1,3-OXAZOLIDIN-2-ONE MSI2A InSource 0.761 118.0861 [M+H-C2H3O2N]+ 40 2.266 533822 0.929 2-Oxazolidinone, 3-amino-5-(4-morpholinylmethyl)- 3-azanyl-5-(morpholin-4-ylmethyl)-1,3-oxazolidin-2-one 3016406 PubChem C8H15N3O3 TVHAMVOINIHMEX-UHFFFAOYSA-N C1COCCN1CC2CN(C(=O)O2)N 618 0.685 798 839 NIST17 MSMS Organic compounds Organoheterocyclic compounds Azolidines Oxazolidines Oxazolidinones 1.74
(4-HYDROXY-1-METHYL-4-PHENYL-3-PIPERIDYL)-PHENYL-METHANONE MSI2A InSource 5.248 249.0237 [M+Na]+ 40 1.931 443105 0.782 3-Benzoyl-4-hydroxy-1-methyl-4-phenylpiperidine (4-hydroxy-1-methyl-4-phenyl-3-piperidyl)-phenyl-methanone 20784 PubChem C19H21NO2 TVRFABREAYQAQA-UHFFFAOYSA-N CN1CCC(C(C1)C(=O)C2=CC=CC=C2)(C3=CC=CC=C3)O 883 0.659 904 966 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Ketones 6.05
GLUCOSAN MSI2A Regular 0.629 145.0489 [M+H-H2O]+ 20 2.975 726812 0.671 Levoglucosan (1R,2S,3S,4R,5R)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol Glucosan HMDB0000640 HMDB C6H10O5 TWNIBLMWSKIRAT-VFUOTHLCSA-N [H][C@@]12OC[C@@H](O1)[C@@H](O)[C@H](O)[C@H]2O 709 0.71 810 930 NIST17 MSMS Organic compounds Organoheterocyclic compounds Oxepanes NA Oxepanes 1.24
TRANS-TRANS-MUCONIC ACID MSI2A InSource 1.301 142.9381 [M+H]+ 20 2.331 1256023 0.501 trans-trans-Muconic acid (2Z,4Z)-hexa-2,4-dienedioic acid trans-trans-muconic acid HMDB0002349 HMDB C6H6O4 TXXHDPDFNKHHGW-ZPUQHVIOSA-N OC(=O)C=CC=CC(O)=O 315 0.69 379 647 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 1.88
3,3-DIPHENYLBENZO[F]CHROMENE MSI2A Regular 9.223 191.0855 [M+H-C10H8O]+ 80 1.979 898794 0.793 3,3-Diphenyl-3H-benzo[f]chromene 3,3-diphenylbenzo[f]chromene 3104870 PubChem C25H18O UBNNJVRNPJVYBU-UHFFFAOYSA-N C1=CC=C(C=C1)C2(C=CC3=C(O2)C=CC4=CC=CC=C43)C5=CC=CC=C5 919 0.806 957 979 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids Flav-3-enes Flav-3-enes 9.01
XANTHOSINE MSI2A Regular 2.1 153.0408 [M+H-C5H8O4]+ 40 2.669 397786 0.692 Xanthosine 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purine-2,6-diol Xanthosine HMDB0000299 HMDB C10H12N4O6 UBORTCNDUKBEOP-UUOKFMHZSA-N OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=C(O)N=C2O 685 0.717 855 998 NIST17 MSMS Organic compounds Nucleosides, nucleotides, and analogues Purine nucleosides NA Purine nucleosides 1.3
CAR(3:0) MSI2A Regular 1.703 218.1386 [M+H]+ 40 1.195 1836708 0.967 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 717 0.795 983 998 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Acyl carnitines 2.41
(E)-3-(2,4-DIMETHYLPHENYL)ACRYLIC ACID MSI2A Regular 6.852 177.091 [M+H]+ 40 2.354 401834 0.405 2,4-Dimethylcinnamic acid (E)-3-(2,4-dimethylphenyl)acrylic acid 13809865 PubChem C11H12O2 UFSZMHHSCOXWPC-AATRIKPKSA-N CC1=CC(=C(C=C1)/C=C/C(=O)O)C 842 0.76 907 979 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Cinnamic acids 7.49
JUNIPERIC ACID MSI2A InSource 9.107 255.1769 [M+H-2H2O]+ 20 3.708 501970 0.304 16-Hydroxy hexadecanoic acid 16-hydroxyhexadecanoic acid Juniperic acid HMDB0006294 HMDB C16H32O3 UGAGPNKCDRTDHP-UHFFFAOYSA-N OCCCCCCCCCCCCCCCC(O)=O 617 0.65 720 913 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 9.9
2-HYDROXYPHENETHYLAMINE MSI2A InSource 2.331 255.9822 [M+H]+ 40 2.313 92769 0.795 2-Hydroxyphenethylamine 2-amino-1-phenylethan-1-ol 2-Hydroxyphenethylamine HMDB0001065 HMDB C8H11NO ULSIYEODSMZIPX-UHFFFAOYSA-N NCC(O)C1=CC=CC=C1 712 0.656 787 966 NIST17 MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines Aralkylamines 2.41
(3AR,4R,5R,6AS)-5-HYDROXY-4-[(1E,3S)-3-HYDROXYOCT-1-EN-1-YL]-HEXAHYDRO-2H-CYCLOPENTA[B]FURAN-2-ONE MSI2A Regular 6.632 251.1641 [M+H-H2O]+ 40 3.083 172497 0.593 Prostaglandin lactone-diol (3aR,4R,5R,6aS)-5-hydroxy-4-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-hexahydro-2H-cyclopenta[b]furan-2-one HMDB0240213 HMDB C15H24O4 UMDQPEMZJHAFNL-FNLFQXNBSA-N [H][C@]12C[C@@H](O)[C@H](C=C[C@@H](O)CCCCC)[C@@]1([H])CC(=O)O2 562 0.654 693 888 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty alcohols Fatty alcohols 7.06
2-ISOTHIOCYANATOBENZOIC ACID METHYL ESTER MSI2A InSource 4.967 180.0114 [M+H-CH4O]+ 40 2.565 223465 0.826 Methyl 2-isothiocyanatobenzoate 2-isothiocyanatobenzoic acid methyl ester 85243 PubChem C9H7NO2S UNXVHBOJSCWVCD-UHFFFAOYSA-N COC(=O)C1=CC=CC=C1N=C=S 511 0.693 822 970 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Benzoic acid esters 5.48
(3S,5S,8R,9R,10S,13S,14S)-3-HYDROXY-13-METHYL-2,3,4,5,6,7,8,9,10,11,12,14,15,16-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-ONE MSI2A InSource 9.32 289.1541 [M+H]+ 40 3.298 152342 0.539 19-norepiandrosterone (3S,5S,8R,9R,10S,13S,14S)-3-hydroxy-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-one 14009229 PubChem C18H28O2 UOUIARGWRPHDBX-LRMMUPRLSA-N C[C@]12CC[C@@H]3[C@H]4CC[C@@H](C[C@@H]4CC[C@H]3[C@@H]1CCC2=O)O 720 0.666 757 938 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Estrogens and derivatives 8.44
ECDYSONE MSI2A InSource 8.959 285.1848 [M+H-H2O]+ 40 3.458 226149 0.286 Ecdysone 2beta,3beta,14alpha,22R,25-pentahydroxy-5beta-cholest-7-en-6-one Ecdysone LMST01010210 LipidMaps C27H44O6 UPEZCKBFRMILAV-JMZLNJERSA-N C1=2[C@]3([C@](CC[C@@]1([C@@]4([C@](C(C2)=O)(C[C@H]([C@H](C4)O)O)[H])C)[H])([C@@](CC3)([H])[C@@H]([C@@H](CCC(C)(C)O)O)C)C)O 662 0.705 749 912 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Pentahydroxy bile acids, alcohols and derivatives 8.18
3-PHENYL-3-[(2-PHENYLACETYL)AMINO]PROPIONIC ACID MSI2A InSource 7.848 226.1226 [M+H-C2H4O2]+ 40 1.468 496907 0.768 3-Phenyl-3-phenylacetylamino-propionic acid 3-phenyl-3-[(2-phenylacetyl)amino]propionic acid 3102733 PubChem C17H17NO3 URKWJOAJRKPEFW-UHFFFAOYSA-N C1=CC=C(C=C1)CC(=O)NC(CC(=O)O)C2=CC=CC=C2 589 0.669 833 895 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 7.24
(3S,4R,4AS,8AS)-4-[2-(FURAN-3-YL)ETHYL]-4-HYDROXY-3,4A,8,8-TETRAMETHYL-1,3,5,6,7,8A-HEXAHYDRONAPHTHALEN-2-ONE MSI2A InSource 8.064 249.1308 [M+H-C4H8O3]+ 40 3.18 272208 0.424 HISPANOLONE (3S,4R,4aS,8aS)-4-[2-(furan-3-yl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyl-1,3,5,6,7,8a-hexahydronaphthalen-2-one 5458747 PubChem C20H30O3 UVKYPKNCQJIGKV-PEFDPPPMSA-N C[C@@H]1C(=O)C[C@@H]2[C@@]([C@]1(CCC3=COC=C3)O)(CCCC2(C)C)C 639 0.687 754 845 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Colensane and clerodane diterpenoids 8.7
TETRAETHYLENE GLYCOL MSI2A Regular 2.802 195.1219 [M+H]+ 20 1.279 1126681 0.852 PEG.4 2-{2-[2-(2-hydroxyethoxy)ethoxy]ethoxy}ethan-1-ol Tetraethylene glycol HMDB0094708 HMDB C8H18O5 UWHCKJMYHZGTIT-UHFFFAOYSA-N OCCOCCOCCOCCO 934 0.945 975 994 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Ethers Polyethylene glycols 3.45
CIS-VACCENIC ACID MSI2A Regular 9.996 283.263 [M+H]+ 20 3.595 1651479 0.757 cis-Vaccenic acid (11E)-octadec-11-enoic acid cis-vaccenic acid HMDB0240219 HMDB C18H34O2 UWHZIFQPPBDJPM-FPLPWBNLSA-N CCCCCCC=C/CCCCCCCCCC(O)=O 904 0.91 906 970 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 10.67
(2S,3R)-5-KETO-4-METHYLENE-2-OCTYL-TETRAHYDROFURAN-3-CARBOXYLIC ACID MSI2A Regular 8.276 201.1272 [M+H-3H2O]+ 40 3.389 513223 0.758 (?)-trans-C75 (2S,3R)-5-keto-4-methylene-2-octyl-tetrahydrofuran-3-carboxylic acid 6482234 PubChem C14H22O4 VCWLZDVWHQVAJU-NWDGAFQWSA-N CCCCCCCC[C@H]1[C@@H](C(=C)C(=O)O1)C(=O)O 813 0.782 880 926 NIST17 MSMS Organic compounds Organoheterocyclic compounds Lactones Gamma butyrolactones Gamma butyrolactones 8.48
5-PROPYLOXOLAN-2-ONE MSI2A Regular 3.979 111.0803 [M+H-H2O]+ 40 2.6 208410 0.887 Dihydro-5-propyl-2(3H)-furanone 5-propyloxolan-2-one HMDB0031681 HMDB C7H12O2 VLSVVMPLPMNWBH-UHFFFAOYSA-N CCCC1CCC(=O)O1 757 0.787 808 967 NIST17 MSMS Organic compounds Organoheterocyclic compounds Lactones Gamma butyrolactones Gamma butyrolactones 4.54
(6R,8R,9S,10R,13S,14S,17S)-6,17-DIHYDROXY-10,13-DIMETHYL-6,7,8,9,11,12,14,15,16,17-DECAHYDROCYCLOPENTA[A]PHENANTHREN-3-ONE MSI2A InSource 6.789 189.091 [M+H]+ 40 2.994 157818 0.627 (6beta,17beta)-6,17-Dihydroxyandrosta-1,4-dien-3-one (6R,8R,9S,10R,13S,14S,17S)-6,17-dihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one 15250846 PubChem C19H26O3 VLTNWNUPWHBSQY-ZVBLRVHNSA-N C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)C[C@H](C4=CC(=O)C=C[C@]34C)O 800 0.694 827 988 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Androgens and derivatives 7.73
1-DIPHENYLPHOSPHORYLCYCLOBUTANECARBOXYLIC ACID MSI2A InSource 7.767 481.2615 [M+H]+ 40 3.166 2206300 0.972 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 693 0.686 791 871 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenylphosphines and derivatives Phenylphosphines and derivatives 7.12
2-OCT-7-ENYLGLUTARIC ACID MSI2A InSource 7.199 225.147 [M+H-H2O]+ 20 3.328 309871 0.295 2-Oct-7-enylpentanedioic acid 2-oct-7-enylglutaric acid 45359271 PubChem C13H22O4 VQHQSUSDPCTSEX-UHFFFAOYSA-N C=CCCCCCCC(CCC(=O)O)C(=O)O 428 0.704 601 760 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 8.19
L-LEUCYL-L-PROLINE MSI2A Regular 3.223 229.1546 [M+H]+ 20 1.795 440043 0.759 Leu-Pro L-leucyl-L-proline CHEBI:73580 ChEBI C11H20N2O3 VTJUNIYRYIAIHF-IUCAKERBSA-N CC(C)C[C@H](N)C(=O)N1CCC[C@H]1C(O)=O 626 0.722 915 996 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 3.79
3-AMINO-4-(4-HYDROXYPHENYL)BUTYRIC ACID MSI2A Regular 1.505 136.0757 [M+H-C2H4O2]+ 40 2.292 451687 0.948 3-Amino-4-(4-hydroxyphenyl)butyric Acid 3-amino-4-(4-hydroxyphenyl)butyric acid 3605157 PubChem C10H13NO3 VUNPIAMEJXBAFP-UHFFFAOYSA-N C1=CC(=CC=C1CC(CC(=O)O)N)O 749 0.75 854 932 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 2.2
TAUROCHOLIC ACID MSI2A InSource 7.831 203.1431 [M+Na]+ 40 3.16 168100 0.922 Taurocholic acid 2-[(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]ethane-1-sulfonic acid Taurocholic acid HMDB0000036 HMDB C26H45NO7S WBWWGRHZICKQGZ-HZAMXZRMSA-N [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(=O)NCCS(O)(=O)=O 779 0.729 837 909 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Trihydroxy bile acids, alcohols and derivatives 7.95
3-PYRIDIN-1-IUM-3-YLPROPIONATE MSI2A InSource 1.127 152.0318 [M+H]+ 20 0.58 1680611 0.883 3-(3-pyridin-1-iumyl)propanoate 3-pyridin-1-ium-3-ylpropionate 69723591 PubChem C8H9NO2 WDGXIUUWINKTGP-UHFFFAOYSA-N C1=CC(=C[NH+]=C1)CCC(=O)[O-] 396 0.906 635 720 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives NA Pyridines and derivatives 0.98
ACEXAMIC ACID MSI2A Regular 3.439 114.0913 [M+H-C2H4O2]+ 80 2.108 4842261 0.969 acexamic acid CHEBI:134808 ChEBI C8H15NO3 WDSCBUNMANHPFH-UHFFFAOYSA-N C(CC(O)=O)CCCNC(C)=O 871 0.804 899 925 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 3.56
N-(4-ACETYLPHENYL)-4-METHYL-BENZAMIDE MSI2A InSource 8.191 135.0803 [M+H]+ 40 1.832 2439934 0.732 N-(4-Acetylphenyl)-4-methylbenzamide N-(4-acetylphenyl)-4-methyl-benzamide 2171637 PubChem C16H15NO2 WIFHKFKUUAUAKR-UHFFFAOYSA-N CC1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)C(=O)C 864 0.653 950 979 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Anilides Aromatic anilides 7.95
BISABOLOL OXIDE A MSI2A Regular 8.491 221.1901 [M+H-H2O]+ 40 3.097 212496 0.389 Bisabolol oxide A CHEBI:80719 ChEBI C15H26O2 WJHRAVIQWFQMKF-IPYPFGDCSA-N CC1=CC[C@H](CC1)[C@]1(C)CC[C@H](O)C(C)(C)O1 794 0.754 825 958 NIST17 MSMS Organic compounds Organoheterocyclic compounds Oxanes NA Oxanes 8.83
[4-(AMINOMETHYL)PHENYL]METHANOL MSI2A Regular 2.436 120.0807 [M+H-H2O]+ 40 2.111 94950 0.684 (4-(Aminomethyl)phenyl)methanol [4-(aminomethyl)phenyl]methanol 6496943 PubChem C8H11NO WMOUKOAUAFESMR-UHFFFAOYSA-N C1=CC(=CC=C1CN)CO 695 0.663 808 941 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenylmethylamines Phenylmethylamines 2.29
2-[(2-AMINO-6-OXO-6,9-DIHYDRO-3H-PURIN-9-YL)METHOXY]-3-HYDROXYPROPYL (2S)-2-AMINO-3-METHYLBUTANOATE MSI2A Regular 1.78 152.0567 [M+H-C9H17NO4]+ 80 2.191 945665 0.864 Valganciclovir 2-[(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)methoxy]-3-hydroxypropyl (2S)-2-amino-3-methylbutanoate HMDB0015548 HMDB C14H22N6O5 WPVFJKSGQUFQAP-GKAPJAKFSA-N CC(C)[C@H](N)C(=O)OCC(CO)OCN1C=NC2=C1NC(N)=NC2=O 920 0.819 944 990 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alpha amino acid esters 2.36
DOPA MSI2A InSource 1.111 198.0369 [M+H]+ 20 2.312 203169 0.956 L-Dopa (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid DOPA T3D3028 T3DB C9H11NO4 WTDRDQBEARUVNC-LURJTMIESA-N [H][C@](N)(CC1=CC(O)=C(O)C=C1)C(O)=O 379 0.655 705 917 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 1.41
TRIS(2-BUTOXYETHYL) PHOSPHATE MSI2A Regular 9.617 399.2506 [M+H]+ 20 2.055 719223 0.967 tris(2-butoxyethyl) phosphate tris(2-butoxyethyl) phosphate CHEBI:35038 ChEBI C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC 834 0.782 894 958 NIST17 MSMS Organic compounds Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Trialkyl phosphates 9.62
(Z)-7-[(1S,2R,3R)-2-[(E,3S)-4-CYCLOHEXYL-3-HYDROXY-BUT-1-ENYL]-3-HYDROXY-5-KETO-CYCLOPENTYL]HEPT-5-ENOIC ACID MSI2A Regular 7.961 361.2375 [M+H-H2O]+ 40 3.331 766796 0.917 8-iso-16-cyclohexyl-tetranor Prostaglandin E2 (Z)-7-[(1S,2R,3R)-2-[(E,3S)-4-cyclohexyl-3-hydroxy-but-1-enyl]-3-hydroxy-5-keto-cyclopentyl]hept-5-enoic acid 35027958 PubChem C22H34O5 WVYOVLOAXIHCDB-SSPFYIBPSA-N C1CCC(CC1)C[C@@H](/C=C/[C@H]2[C@@H](CC(=O)[C@H]2C/C=CCCCC(=O)O)O)O 595 0.662 714 782 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Eicosanoids Prostaglandins and related compounds 8.21
3-[N-(2-HYDROXYETHYL)ANILINO]PROPIONITRILE MSI2A InSource 4.32 209.1074 [M+H-C2H3N]+ 40 2.612 196877 0.446 Propanenitrile, 3-[(2-hydroxyethyl)phenylamino]- 3-[N-(2-hydroxyethyl)anilino]propionitrile 113349 PubChem C11H14N2O WZJJWQVBLSPALW-UHFFFAOYSA-N C1=CC=C(C=C1)N(CCC#N)CCO 714 0.668 811 942 NIST20 HighRes MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines Tertiary amines 5.03
(3S)-3-METHYL-OXACYCLOTETRADECAN-2-ONE MSI2A Regular 8.882 227.2004 [M+H]+ 20 3.399 3851481 0.756 (3S)-3-Methyl-oxacyclotetradecan-2-one (3S)-3-methyl-oxacyclotetradecan-2-one 7076633 PubChem C14H26O2 XAWSKPSSJADZMX-ZDUSSCGKSA-N C[C@H]1CCCCCCCCCCCOC1=O 828 0.798 840 913 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Macrolides and analogues Macrolides and analogues 9.46
3-METHYLDIOXYINDOLE MSI2A Regular 3.445 146.0601 [M+H-H2O]+ 40 2.878 328340 0.917 3-Methyldioxyindole 3-hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one 3-Methyldioxyindole HMDB0004186 HMDB C9H9NO2 XCHBYBKNFIOSBB-UHFFFAOYSA-N CC1(O)C(=O)NC2=CC=CC=C12 894 0.875 918 935 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Indolines Indolines 4.22
1,4,7,10,13,16-HEXAOXACYCLOOCTADECANE MSI2A InSource 5.082 459.2809 [M+H+NH3]+ 20 1.824 1062905 1 18-crown-6 1,4,7,10,13,16-hexaoxacyclooctadecane CHEBI:32397 ChEBI C12H24O6 XEZNGIUYQVAUSS-UHFFFAOYSA-N C1COCCOCCOCCOCCOCCO1 889 0.681 921 963 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Ethers Dialkyl ethers 4.71
(3S,8R,9S,10R,13S,14S)-3-HYDROXY-10,13-DIMETHYL-1,2,3,4,7,8,9,11,12,14-DECAHYDROCYCLOPENTA[A]PHENANTHREN-17-ONE MSI2A InSource 8.692 203.143 [M+H]+ 80 3.088 237991 0.757 3beta-hydroxyandrosta-5,15-dien-17-one (3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthren-17-one 11055279 PubChem C19H26O2 XGAZYVFYLADCPH-USOAJAOKSA-N C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C=CC4=O)C)O 799 0.72 849 959 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Androgens and derivatives 8.33
2-HYDROXY-3-(1H-INDOL-3-YL)PROPANOIC ACID MSI2A InSource 4.666 206.154 [M+H]+ 40 2.979 230099 0.397 Indolelactic acid 2-hydroxy-3-(1H-indol-3-yl)propanoic acid HMDB0000671 HMDB C11H11NO3 XGILAAMKEQUXLS-UHFFFAOYSA-N OC(CC1=CNC2=C1C=CC=C2)C(O)=O 758 0.684 808 967 NIST17 MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Indolyl carboxylic acids and derivatives 3.71
(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 8.287 271.1724 [M+NH4]+ 40 3.017 191127 0.438 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 829 0.735 855 975 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids 7.66
(4S)-4-AMINO-4-{[(1S)-1-CARBOXY-2-PHENYLETHYL]CARBAMOYL}BUTANOIC ACID MSI2A Regular 3.596 295.1294 [M+H]+ 20 1.712 900551 0.764 Glutamylphenylalanine (4S)-4-amino-4-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}butanoic acid HMDB0029156 HMDB C14H18N2O5 XMBSYZWANAQXEV-QWRGUYRKSA-N N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O 486 0.694 725 810 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 2.89
CIS-JASMONE MSI2A Regular 8.871 147.1168 [M+H-H2O]+ 40 2.476 78641 0.582 (Z)-3-Methyl-2-(2-pentenyl)-2-cyclopenten-1-one 3-methyl-2-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-one cis-Jasmone HMDB0035601 HMDB C11H16O XMLSXPIVAXONDL-PLNGDYQASA-N CCC=C/CC1=C(C)CCC1=O 681 0.721 858 884 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Cyclic ketones 8
2-[(2-AMMONIOACETYL)AMINO]HEXANOATE MSI2A Regular 1.585 132.1016 [M+H-C2H3NO]+ 20 0.346 84599762 0.958 2-(2-azaniumylethanoylamino)hexanoate 2-[(2-ammonioacetyl)amino]hexanoate 53448595 PubChem C8H16N2O3 XVUIZOUTLADVIH-UHFFFAOYSA-N CCCCC(C(=O)[O-])NC(=O)C[NH3+] 604 0.828 982 999 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 1.22
(9Z,14Z)-12,13,16-TRIHYDROXYOCTADECA-9,14-DIENOIC ACID METHYL ESTER MSI2A Regular 8.272 307.2269 [M+H-2H2O]+ 40 2.907 800562 0.692 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 863 0.818 902 936 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives 8.86
TRIPHENYL PHOSPHATE MSI2A Regular 8.963 327.0783 [M+H]+ 40 2.366 861400 0.808 triphenyl phosphate triphenyl phosphate Triphenyl phosphate CHEBI:35033 ChEBI C18H15O4P XZZNDPSIHUTMOC-UHFFFAOYSA-N O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1 932 0.802 955 972 MONA Organic compounds Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Aryl phosphotriesters 8.61
DIMETHYLARGININE MSI2A InSource 0.703 203.0524 [M+H]+ 40 0.956 898779 0.822 Asymmetric dimethylarginine (2S)-2-amino-5-[(E)-[amino(dimethylamino)methylidene]amino]pentanoic acid Dimethylarginine HMDB0001539 HMDB C8H18N4O2 YDGMGEXADBMOMJ-LURJTMIESA-N N[C@@H](CCCN=C(/N)N(C)C)C(O)=O 530 0.741 957 983 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Arginine and derivatives 1.12
1-CYCLOHEXYL-3-(2-PHENYLETHYL)UREA MSI2A Regular 7.51 105.0698 [M+H-C7H14N2O]+ 40 1.604 113828 0.447 1-cyclohexyl-3-(2-phenylethyl)urea CHEBI:108334 ChEBI C15H22N2O YJAMPQZPTKVFIU-UHFFFAOYSA-N C1CCC(CC1)NC(=O)NCCC2=CC=CC=C2 405 0.777 601 967 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives NA Benzene and substituted derivatives 7.25
4-ISOPROPYLCYCLOHEXANECARBOXYLIC ACID MSI2A InSource 7.415 211.1329 [M+H]+ 40 3.123 136591 0.795 trans-4-Isopropylcyclohexanecarboxylic acid 4-isopropylcyclohexanecarboxylic acid 81526 PubChem C10H18O2 YRQKWRUZZCBSIG-UHFFFAOYSA-N CC(C)C1CCC(CC1)C(=O)O 631 0.665 702 961 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Monoterpenoids Menthane monoterpenoids 7.41
(3S,5S,8R,9S,10S,13S,14S)-3-HYDROXY-10,13-DIMETHYL-1-METHYLENE-3,4,5,6,7,8,9,11,12,14,15,16-DODECAHYDRO-2H-CYCLOPENTA[A]PHENANTHREN-17-ONE MSI2A Regular 9.558 303.2319 [M+H]+ 40 3.15 129021 0.629 UNII-64ISP9XR7D (3S,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1-methylene-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-2H-cyclopenta[a]phenanthren-17-one 21122995 PubChem C20H30O2 YSEVFKWFUGTGAQ-MCMLKMLFSA-N C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC[C@@H]4[C@@]3(C(=C)C[C@H](C4)O)C 614 0.69 746 881 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Androgens and derivatives 8.83
3-METHYL-6-(PROPAN-2-YL)CYCLOHEX-2-EN-1-ONE MSI2A InSource 7.156 410.1493 [M+H]+ 40 2.628 639120 0.515 Piperitone 3-methyl-6-(propan-2-yl)cyclohex-2-en-1-one HMDB0034975 HMDB C10H16O YSTPAHQEHQSRJD-UHFFFAOYSA-N CC(C)C1CCC(C)=CC1=O 761 0.776 862 926 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Monoterpenoids Menthane monoterpenoids 8.13
2-CYCLOHEXYL-2-OXIDANYL-2-PHENYL-ETHANOIC ACID MSI2A InSource 7.787 315.1591 [M+H-CH4O3]+ 40 3.303 171299 0.727 2-Cyclohexyl-2-hydroxy-2-phenylacetic acid 2-cyclohexyl-2-oxidanyl-2-phenyl-ethanoic acid 97700 PubChem C14H18O3 YTRNSQPXEDGWMR-UHFFFAOYSA-N C1CCC(CC1)C(C2=CC=CC=C2)(C(=O)O)O 635 0.741 735 918 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives NA Benzene and substituted derivatives 7.6
EMPENTHRIN MSI2A Regular 9.466 275.2003 [M+H]+ 40 3.529 595104 0.595 Empenthrin CHEBI:81804 ChEBI C18H26O2 YUGWDVYLFSETPE-JLHYYAGUSA-N CCC=C(/C)C(OC(=O)C1C(C=C(C)C)C1(C)C)C#C 745 0.78 841 940 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Monoterpenoids Monocyclic monoterpenoids 9.66
(E)-3-(5-ISOPROPYL-3-KETO-4,5,6,7-TETRAHYDRO-1H-ISOBENZOFURAN-4-YL)-2-METHYLOL-ACRYLIC ACID MSI2A InSource 8.003 249.1469 [M+H]+ 40 3.252 194862 0.438 MCULE-5787926051 (E)-3-(5-isopropyl-3-keto-4,5,6,7-tetrahydro-1H-isobenzofuran-4-yl)-2-methylol-acrylic acid 45782757 PubChem C15H20O5 YWASZTJGPFRWMW-BJMVGYQFSA-N CC(C)C1CCC2=C(C1/C=C(CO)/C(=O)O)C(=O)OC2 696 0.674 763 937 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene lactones Terpene lactones 7.62
3,4-DIHYDROISOCARBOSTYRIL MSI2A Regular 5.233 148.0756 [M+H]+ 40 2.522 177282 0.83 3,4-Dihydroisoquinolin-1(2H)-one 3,4-dihydroisocarbostyril 150896 PubChem C9H9NO YWPMKTWUFVOFPL-UHFFFAOYSA-N C1CNC(=O)C2=CC=CC=C21 778 0.74 872 924 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Isoquinolines and derivatives Isoquinolones and derivatives Isoquinolones and derivatives 4.37
MYRISTOLEIC ACID MSI2A Regular 9.354 227.2002 [M+H]+ 20 3.297 260481 0.651 Myristoleic acid (9Z)-tetradec-9-enoic acid Myristoleic acid HMDB0002000 HMDB C14H26O2 YWWVWXASSLXJHU-WAYWQWQTSA-N CCCCC=C/CCCCCCCC(O)=O 559 0.77 709 839 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 9.69
7-OXABICYCLO[4.1.0]HEPTANE-3-CARBOXYLIC ACID 7-OXABICYCLO[4.1.0]HEPTAN-3-YLMETHYL ESTER MSI2A InSource 7.168 393.1909 [M+H]+ 20 2.122 6816834 0.948 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 483 0.667 705 807 MONA Organic compounds Organoheterocyclic compounds Oxepanes Oxepanes 6.23
6-HEXYLOXAN-2-ONE MSI2A InSource 7.352 185.1147 [M+H-H2O]+ 20 2.947 351816 0.643 6-Hexyltetrahydro-2H-pyran-2-one 6-hexyloxan-2-one HMDB0036784 HMDB C11H20O2 YZRXRLLRSPQHDK-UHFFFAOYSA-N CCCCCCC1CCCC(=O)O1 595 0.69 648 933 NIST17 MSMS Organic compounds Organoheterocyclic compounds Lactones Delta valerolactones Delta valerolactones 8.04
3-SEC-BUTYL-2,3,6,7,8,8A-HEXAHYDROPYRROLO[1,2-A]PYRAZINE-1,4-QUINONE MSI2A Regular 4.677 211.1441 [M+H]+ 40 1.191 568852 0.64 Cyclo-Ile-Pro-diketopiperazine 3-sec-butyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-quinone 6428988 PubChem C11H18N2O2 ZDACRNZBFJOLTC-UHFFFAOYSA-N CCC(C)C1C(=O)N2CCCC2C(=O)N1 390 0.69 895 947 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 5.16
(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-DIHYDROXY-10,13-DIMETHYL-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL]VALERIC ACID METHYL ESTER MSI2A InSource 9.294 295.2256 [M+H-H2O]+ 40 3.136 125714 0.635 Methyl 7-Deoxycholate (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]valeric acid methyl ester 229346 PubChem C25H42O4 ZHUOOEGSSFNTNP-JMKDMENQSA-N C[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 639 0.667 741 903 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Dihydroxy bile acids, alcohols and derivatives 9.95
(3S)-3-[(1S,4R)-4-METHYL-1-(2-METHYLPROPANOYL)-3-OXOCYCLOHEXYL]BUTANOIC ACID MSI2A Regular 8.204 269.1741 [M+H]+ 20 3.929 3029533 0.63 Acoric acid (3S)-3-[(1S,4R)-4-methyl-1-(2-methylpropanoyl)-3-oxocyclohexyl]butanoic acid HMDB0038165 HMDB C15H24O4 ZIOCYJNRYIRTQD-ZETOZRRWSA-N CC(C)C(=O)[C@]1(CC[C@@H](C)C(=O)C1)[C@@H](C)CC(O)=O 549 0.742 636 776 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Monoterpenoids Menthane monoterpenoids 7.64
N-(1-ADAMANTYL)QUINOXALINE-2-CARBOXAMIDE MSI2A InSource 7.17 411.2211 [M+Na]+ 40 3.106 195443 0.603 NPS 2390 N-(1-adamantyl)quinoxaline-2-carboxamide 7067728 PubChem C19H21N3O ZKFVOZCCAXQXBU-UHFFFAOYSA-N C1C2CC3CC1CC(C2)(C3)NC(=O)C4=NC5=CC=CC=C5N=C4 653 0.661 726 921 NIST17 MSMS Organic compounds Organoheterocyclic compounds Diazanaphthalenes Benzodiazines Quinoxalines 6.84
2,5,8,11-TETRAOXATRIDECAN-13-OL MSI2A InSource 3.744 209.0783 [M+H]+ 20 2.469 253466 0.437 5S,6S-epoxy-15R-hydroxy-ETE 2,5,8,11-tetraoxatridecan-13-ol HMDB0062236 HMDB C9H20O5 ZNYRFEPBTVGZDN-UHFFFAOYSA-N COCCOCCOCCOCCO 500 0.718 779 980 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Ethers Polyethylene glycols 4.23
BIS(2,6-DIMETHYLHEPTAN-4-YL) BENZENE-1,2-DICARBOXYLATE MSI2A InSource 11.08 391.2843 [M+H]+ 40 2.081 133808 0.781 Bis(2,6-dimethylheptan-4-yl) benzene-1,2-dicarboxylate bis(2,6-dimethylheptan-4-yl) benzene-1,2-dicarboxylate 57003681 PubChem C26H42O4 ZTIBSRHEQOIADA-UHFFFAOYSA-N CC(C)CC(CC(C)C)OC(=O)C1=CC=CC=C1C(=O)OC(CC(C)C)CC(C)C 659 0.668 836 997 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Benzoic acid esters 10.96
2,5,8,11,14-PENTAOXAPENTADECANE MSI2A Regular 4.773 223.154 [M+H]+ 20 2.271 589291 0.571 Tetraglyme 2,5,8,11,14-pentaoxapentadecane DB14000 DrugBank C10H22O5 ZUHZGEOKBKGPSW-UHFFFAOYSA-N COCCOCCOCCOCCOC 401 0.687 779 991 MONA Organic compounds Organic oxygen compounds Organooxygen compounds Ethers Dialkyl ethers 4.73
7A,17-DIMETHYL-5B-ANDROSTANE-3A,17B-DIOL MSI2A InSource 8.278 307.2268 [M+H-H2O]+ 40 2.842 144318 0.692 7a,17-dimethyl-5b-Androstane-3a,17b-diol (1S,2S,5R,7R,9R,10R,11S,14S,15S)-2,9,14,15-tetramethyltetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadecane-5,14-diol HMDB0006013 HMDB C21H36O2 ZWQUPIDNCOVROC-HEEAJRSSSA-N [H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@H](C)C[C@]2([H])C[C@H](O)CC[C@]12C 680 0.672 758 954 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Androgens and derivatives 9.22
2,5-DITERT-BUTYL-P-BENZOQUINONE MSI2A Regular 8.361 221.1534 [M+H]+ 40 3.011 196074 0.491 2,5-Di-tert-butyl-1,4-benzoquinone 2,5-ditert-butyl-p-benzoquinone 17161 PubChem C14H20O2 ZZYASVWWDLJXIM-UHFFFAOYSA-N CC(C)(C)C1=CC(=O)C(=CC1=O)C(C)(C)C 540 0.667 748 861 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds P-benzoquinones 8.65
2-(7-HYDROXY-6-METHYL-OCTYL)-2H-FURAN-5-ONE MSI2B Regular 6.241 209.1533 [M+H-H2O]+ 20 2.907 170140 0.371 2-(7-Hydroxy-6-methyloctyl)-2H-furan-5-one 2-(7-hydroxy-6-methyl-octyl)-2H-furan-5-one 58370762 PubChem C13H22O3 AEPMKZIOUKHDOO-UHFFFAOYSA-N CC(CCCCCC1C=CC(=O)O1)C(C)O 223 0.657 398 808 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty alcohols Fatty alcohols 8.22
1,2,3,3-TETRAMETHYLNORBORNAN-2-OL MSI2B Regular 5.522 109.1011 [M+H-C3H8O]+ 40 2.692 89431 0.688 1,2,3,3-Tetramethylbicyclo[2.2.1]heptan-2-ol 1,2,3,3-tetramethylnorbornan-2-ol 12648890 PubChem C11H20O AJVKAPQCJKEUSG-UHFFFAOYSA-N CC1(C2CCC(C2)(C1(C)O)C)C 780 0.67 860 922 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Monoterpenoids Bicyclic monoterpenoids 7.96
SEBACIC ACID DIMETHYL ESTER MSI2B Regular 6.663 231.159 [M+H]+ 20 2.829 589015 0.511 DIMETHYL SEBACATE sebacic acid dimethyl ester 7829 PubChem C12H22O4 ALOUNLDAKADEEB-UHFFFAOYSA-N COC(=O)CCCCCCCCC(=O)OC 769 0.745 837 939 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty acid methyl esters 7.86
INDOLINE-4-CARBOXYLIC ACID METHYL ESTER MSI2B Regular 3.19 146.0599 [M+H-CH4O]+ 80 2.205 1740424 0.946 Methyl indoline-4-carboxylate indoline-4-carboxylic acid methyl ester 16244442 PubChem C10H11NO2 AOWXPFSYLFDFHC-UHFFFAOYSA-N COC(=O)C1=C2CCNC2=CC=C1 933 0.852 954 958 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Indolecarboxylic acids and derivatives Indolecarboxylic acids 4.51
N-PHENYLBENZENE-1,4-DIAMINE MSI2B Regular 4.14 185.1073 [M+H]+ 40 3.34 366561 0.397 p-aminodiphenylamine N-phenylbenzene-1,4-diamine CHEBI:59038 ChEBI C12H12N2 ATGUVEKSASEFFO-UHFFFAOYSA-N Nc1ccc(Nc2ccccc2)cc1 629 0.699 791 920 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Aniline and substituted anilines Aniline and substituted anilines 5.33
ADIPIC ACID BIS(7-METHYLOCTYL) ESTER MSI2B Regular 3.947 129.0548 [M+H-C18H38O]+ 20 2.778 689231 0.289 Diisononyl adipate adipic acid bis(7-methyloctyl) ester 6427097 PubChem C24H46O4 AYWLCKHHUFBVGJ-UHFFFAOYSA-N CC(C)CCCCCCOC(=O)CCCCC(=O)OCCCCCCC(C)C 312 0.692 377 712 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty alcohol esters Fatty alcohol esters 11.4
3-[(E)-2-NITROPROP-1-ENYL]-1H-INDOLE MSI2B Regular 2.931 146.0599 [M+H-C2H3NO]+ 40 1.977 518064 0.95 3-[(E)-2-Nitro-1-propenyl]-1H-indole 3-[(E)-2-nitroprop-1-enyl]-1H-indole 5291187 PubChem C11H10N2O2 BPAQTDYDNBMYAM-SOFGYWHQSA-N C/C(=CC1=CNC2=CC=CC=C21)/[N+](=O)[O-] 874 0.788 954 999 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Indoles Indoles 6.02
ASPIRIN MSI2B Regular 7.449 181.0495 [M+H]+ 20 0.639 21290373 0.998 Aspirin 2-(acetyloxy)benzoic acid Aspirin HMDB0001879 HMDB C9H8O4 BSYNRYMUTXBXSQ-UHFFFAOYSA-N CC(=O)OC1=CC=CC=C1C(O)=O 752 0.792 998 998 MONA Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Acylsalicylic acids 5.09
5BETA-ANDROSTANE-3BETA,17BETA-DIOL MSI2B Regular 10.406 275.2367 [M+H-H2O]+ 40 3.102 183942 0.657 5beta-androstane-3beta,17beta-diol 5beta-androstane-3beta,17beta-diol LMST02020078 LipidMaps C19H32O2 CBMYJHIOYJEBSB-VXZRPZIYSA-N C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@@]2(C[C@H](C1)O)[H])[H])(CC[C@@H]4O)[H])C)[H])C 711 0.691 768 906 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Androgens and derivatives 8.84
2-(O-TOLYL)AZEPANE MSI2B Regular 8.232 105.0698 [M+H-C5H11N]+ 40 1.959 555064 0.627 2-(2-Methylphenyl)azepane 2-(o-tolyl)azepane 4214352 PubChem C13H19N CIBNCGKWGANWBA-UHFFFAOYSA-N CC1=CC=CC=C1C2CCCCCN2 825 0.888 904 950 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Azepanes Azepanes 5.88
3-(2-HYDROXYPHENYL)PROPANOIC ACID MSI2B Regular 2.373 149.0595 [M+H-H2O]+ 40 2.092 1338615 0.797 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 938 0.812 959 978 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Phenylpropanoic acids NA Phenylpropanoic acids 4.38
3-HYDROXYADAMANTANE-1-CARBOXYLIC ACID MSI2B Regular 6.801 179.1065 [M+H-H2O]+ 40 3.057 197382 0.467 3-Hydroxyadamantane-1-carboxylic acid 3-hydroxyadamantane-1-carboxylic acid 2736518 PubChem C11H16O3 CJJMAWPEZKYJAP-UHFFFAOYSA-N C1C2CC3(CC1CC(C2)(C3)O)C(=O)O 496 0.659 723 908 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Alcohols and polyols Tertiary alcohols 5.8
(2E)-1-(2,6-DIHYDROXY-4-METHOXYPHENYL)-3-PHENYLPROP-2-EN-1-ONE MSI2B Regular 2.356 131.049 [M+H-C7H8O3]+ 40 1.667 1472379 0.625 Pinostrobin chalcone (2E)-1-(2,6-dihydroxy-4-methoxyphenyl)-3-phenylprop-2-en-1-one HMDB0033702 HMDB C16H14O4 CUGDOWNTXKLQMD-BQYQJAHWSA-N COC1=CC(O)=C(C(=O)C=CC2=CC=CC=C2)C(O)=C1 965 0.855 977 981 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Linear 1,3-diarylpropanoids Chalcones and dihydrochalcones 2'-Hydroxychalcones 8.28
2-(DIMETHYLAMINO)BENZALDEHYDE MSI2B Regular 6.19 150.0912 [M+H]+ 40 1.932 2571033 0.85 2-(Dimethylamino)benzaldehyde 2-(dimethylamino)benzaldehyde 34289 PubChem C9H11NO DGPBVJWCIDNDPN-UHFFFAOYSA-N CN(C)C1=CC=CC=C1C=O 915 0.821 923 933 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoyl derivatives Benzoyl derivatives 4.61
(2S)-2-AMINO-3-(4-HYDROXYPHENYL)PROPIONIC ACID TERT-BUTYL ESTER MSI2B Regular 8.883 221.1171 [M+H-NH3]+ 40 3.101 256911 0.756 Tert-Butyl L-tyrosinate (2S)-2-amino-3-(4-hydroxyphenyl)propionic acid tert-butyl ester 6950582 PubChem C13H19NO3 DIGHFXIWRPMGSA-NSHDSACASA-N CC(C)(C)OC(=O)[C@H](CC1=CC=C(C=C1)O)N 690 0.689 795 877 NIST20 HighRes MSMS 5.22
N-(2,5-DIMETHYLPHENYL)-2-ETHYL-HEXANAMIDE MSI2B Regular 3.032 122.0963 [M+H-C8H14O]+ 40 1.571 3568700 0.874 N-(2,5-Dimethylphenyl)-2-ethylhexanamide N-(2,5-dimethylphenyl)-2-ethyl-hexanamide 4050702 PubChem C16H25NO DTOICEAICUKOKO-UHFFFAOYSA-N CCCCC(CC)C(=O)NC1=C(C=CC(=C1)C)C 883 0.809 941 954 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Anilides Anilides 8.84
PHENYLACETALDEHYDE MSI2B Regular 2.352 103.0541 [M+H-H2O]+ 80 1.129 2216103 0.962 Phenylacetaldehyde 2-phenylacetaldehyde Phenylacetaldehyde HMDB0006236 HMDB C8H8O DTUQWGWMVIHBKE-UHFFFAOYSA-N O=CCC1=CC=CC=C1 654 0.83 880 881 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenylacetaldehydes Phenylacetaldehydes 5.97
OXYBENZONE MSI2B Regular 8.541 229.0859 [M+H]+ 40 2.103 8609654 0.974 Oxybenzone 2-benzoyl-5-methoxyphenol Oxybenzone HMDB0015497 HMDB C14H12O3 DXGLGDHPHMLXJC-UHFFFAOYSA-N COC1=CC(O)=C(C=C1)C(=O)C1=CC=CC=C1 800 0.813 872 980 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzophenones Benzophenones 7.45
2-[[2-(1H-INDOL-3-YL)ACETYL]AMINO]PROPIONIC ACID MSI2B Regular 2.917 130.0651 [M+H-C4H7NO3]+ 40 2.581 149790 0.379 N-(1H-Indol-3-ylacetyl)alanine 2-[[2-(1H-indol-3-yl)acetyl]amino]propionic acid 3398622 PubChem C13H14N2O3 FBDCJLXTUCMFLF-UHFFFAOYSA-N CC(C(=O)O)NC(=O)CC1=CNC2=CC=CC=C21 718 0.654 799 963 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 4.25
(E)-3,10-DIHYDROXY-4,9-DIMETHYL-DODEC-6-ENEDIOIC ACID MSI2B Regular 7.162 271.154 [M+H-H2O]+ 40 2.771 230943 0.64 (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 402 0.678 728 811 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 5.9
2-(2-AMINO-3-METHYLBUTANAMIDO)-3-PHENYLPROPANOIC ACID MSI2B Regular 2.349 166.0861 [M+H-C5H9NO]+ 40 1.833 184765302 0.969 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 933 0.847 935 946 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 4.7
6-METHOXY-1H-BENZIMIDAZOLE-2-CARBOXYLIC ACID MSI2B Regular 5.101 193.0608 [M+H]+ 20 1.887 942370 0.889 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 549 0.653 863 980 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Benzimidazoles Benzimidazoles 3.73
2-[4-(2-METHYLPROPYL)PHENYL]PROPANOIC ACID MSI2B Regular 7.113 207.1375 [M+H]+ 20 3.154 330408 0.475 Ibuprofen 2-[4-(2-methylpropyl)phenyl]propanoic acid HMDB0001925 HMDB C13H18O2 HEFNNWSXXWATRW-UHFFFAOYSA-N CC(C)CC1=CC=C(C=C1)C(C)C(O)=O 274 0.663 409 735 MONA Organic compounds Phenylpropanoids and polyketides Phenylpropanoic acids NA Phenylpropanoic acids 8.52
ADIPIC ACID DIHEXYL ESTER MSI2B Regular 3.471 129.0544 [M+H-C12H26O]+ 20 1.684 1213080 0.869 Dihexyl adipate adipic acid dihexyl ester 8046 PubChem C18H34O4 HHECSPXBQJHZAF-UHFFFAOYSA-N CCCCCCOC(=O)CCCCC(=O)OCCCCCC 716 0.697 847 872 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty acid esters 10.31
12-(CYCLOHEXYLCARBAMOYLAMINO)LAURIC ACID MSI2B Regular 7.228 216.1955 [M+H-C7H11NO]+ 20 3.169 368155 0.973 CUDA 12-(cyclohexylcarbamoylamino)lauric acid 22978774 PubChem C19H36N2O3 HPTJABJPZMULFH-UHFFFAOYSA-N C1CCC(CC1)NC(=O)NCCCCCCCCCCCC(=O)O 724 0.71 788 832 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 9.25
N,N-BIS(PHENYLMETHYL)-N'-PROP-2-ENYLCARBAMIMIDOTHIOIC ACID MSI2B Regular 12.4 198.1274 [M+H-C4H5NS]+ 20 1.213 447191 0.774 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 704 0.807 943 989 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzene and substituted derivatives 6.7
N-BUTYLBENZENESULFONAMIDE MSI2B Regular 12.567 214.0896 [M+H]+ 20 2.534 204973 0.534 N-Butyl-Benzenesulfonamide N-butylbenzenesulfonamide DB02055 DrugBank C10H15NO2S IPRJXAGUEGOFGG-UHFFFAOYSA-N CCCCNS(=O)(=O)C1=CC=CC=C1 374 0.674 718 909 MONA Organic compounds Benzenoids Benzene and substituted derivatives Benzenesulfonamides Benzenesulfonamides 5.82
(Z)-2-OCT-7-ENYLPENT-2-ENEDIOIC ACID MSI2B Regular 6.573 195.1378 [M+H-CH2O2]+ 20 2.832 964712 0.551 (Z)-2-Oct-7-enylpent-2-enedioic acid (Z)-2-oct-7-enylpent-2-enedioic acid 125416081 PubChem C13H20O4 IQDBNCDDNJCNDB-LUAWRHEFSA-N C=CCCCCCC/C(=C/CC(=O)O)/C(=O)O 503 0.678 630 764 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 8.17
PRO PHE MSI2B Regular 5.044 245.1285 [M+H-H2O]+ 40 2.123 449695 0.537 Pro Phe METLIN:23690 METLIN C14H18N2O3 IWIANZLCJVYEFX-UHFFFAOYSA-N C1C(NCC1)C(=O)NC(C(=O)O)C[C]2[CH][CH][CH][CH][CH]2 750 0.706 918 965 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 2.88
3-METHYL-6-SEC-BUTYL-PIPERAZINE-2,5-QUINONE MSI2B Regular 4.262 185.1283 [M+H]+ 20 2.644 390497 0.55 Cyclo(Ile-Ala) 3-methyl-6-sec-butyl-piperazine-2,5-quinone 45359405 PubChem C9H16N2O2 JDRIJDPCYNFZIT-UHFFFAOYSA-N CCC(C)C1C(=O)NC(C(=O)N1)C 635 0.687 707 945 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 5.41
3-(7-METHYLOCTYL)-3,6-DIHYDRO-1H-FURO[3,4-C]FURAN-4-ONE MSI2B Regular 4.335 183.1011 [M+H-C5H10]+ 20 3.105 248034 0.485 3-(7-Methyloctyl)-3,6-dihydro-1H-furo[3,4-c]furan-4-one 3-(7-methyloctyl)-3,6-dihydro-1H-furo[3,4-c]furan-4-one 45359298 PubChem C15H24O3 JOCZSYMETZMYCX-UHFFFAOYSA-N CC(C)CCCCCCC1C2=C(CO1)COC2=O 369 0.681 569 722 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Furofurans Furofurans 8.59
4-{1-HYDROXY-2-[(PROPAN-2-YL)AMINO]ETHYL}BENZENE-1,2-DIOL MSI2B Regular 8.209 194.1176 [M+H-H2O]+ 40 2.725 254780 0.676 Isoproterenol 4-{1-hydroxy-2-[(propan-2-yl)amino]ethyl}benzene-1,2-diol HMDB0015197 HMDB C11H17NO3 JWZZKOKVBUJMES-UHFFFAOYSA-N CC(C)NCC(O)C1=CC(O)=C(O)C=C1 671 0.651 818 866 NIST17 MSMS Organic compounds Benzenoids Phenols Benzenediols Catechols 3.1
THIAMINE MSI2B Regular 0.72 265.1114 [Cat]+ 20 0.848 1515048 0.842 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 723 0.682 978 999 NIST17 MSMS Organic compounds Organoheterocyclic compounds Diazines Pyrimidines and pyrimidine derivatives Thiamines 1.96
3-METHOXYCYCLOHEXANECARBOXYLIC ACID MSI2B Regular 7.224 141.0907 [M+H-H2O]+ 20 1.663 1140780 0.787 3-methoxycyclohexanecarboxylic acid 3-methoxycyclohexanecarboxylic acid 3702280 PubChem C8H14O3 KAWNRNMMEKTYGM-UHFFFAOYSA-N COC1CCCC(C1)C(=O)O 697 0.759 865 946 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acids Carboxylic acids 4.32
8-[(E)-3-HYDROXYBUT-1-ENYL]-1,5-DIMETHYL-6-OXABICYCLO[3.2.1]OCTANE-3,8-DIOL MSI2B Regular 6.318 207.1374 [M+H-2H2O]+ 20 3.416 694426 0.683 8-[(E)-3-Hydroxybut-1-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octane-3,8-diol 8-[(E)-3-hydroxybut-1-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octane-3,8-diol 75368776 PubChem C13H22O4 KCLMUIFNZXEZFL-SNAWJCMRSA-N CC(/C=C/C1(C2(CC(CC1(OC2)C)O)C)O)O 470 0.728 676 833 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Oxepanes Oxepanes 4.04
N-(4-ANILINOPHENYL)-4-METHYL-BENZENESULFONAMIDE MSI2B Regular 4.179 184.0995 [M+H-C7H7SO2]+ 80 2.474 431086 0.834 Benzenesulfonamide, 4-methyl-N-[4-(phenylamino)phenyl]- N-(4-anilinophenyl)-4-methyl-benzenesulfonamide 66856 PubChem C19H18N2O2S KEZPMZSDLBJCHH-UHFFFAOYSA-N CC1=CC=C(C=C1)S(=O)(=O)NC2=CC=C(C=C2)NC3=CC=CC=C3 608 0.716 850 890 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Toluenes Tosyl compounds 8.06
5-[(E)-3-HYDROXY-3-METHYL-BUT-1-ENYL]-2-METHYL-CYCLOHEX-5-ENE-1,2,4-TRIOL MSI2B Regular 6.078 193.1218 [M+H-2H2O]+ 20 2.788 355209 0.668 5-[(E)-3-Hydroxy-3-methylbut-1-enyl]-2-methylcyclohex-5-ene-1,2,4-triol 5-[(E)-3-hydroxy-3-methyl-but-1-enyl]-2-methyl-cyclohex-5-ene-1,2,4-triol 23846553 PubChem C12H20O4 KLZSJMCXTDLPSF-SNAWJCMRSA-N CC1(CC(C(=CC1O)/C=C/C(C)(C)O)O)O 385 0.68 619 746 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Alcohols and polyols Cyclic alcohols and derivatives 3.63
[(2R,3R,5R)-5-ADENIN-9-YL-4-HYDROXY-2-METHYLOL-TETRAHYDROFURAN-3-YL] DIHYDROGEN PHOSPHATE MSI2B Regular 1.849 136.0618 [M+H-C5H9O7P]+ 40 2.255 393243 0.879 [(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] dihydrogen phosphate [(2R,3R,5R)-5-adenin-9-yl-4-hydroxy-2-methylol-tetrahydrofuran-3-yl] dihydrogen phosphate 57879900 PubChem C10H14N5O7P LNQVTSROQXJCDD-HMEJCUHCSA-N C1=NC(=C2C(=N1)N(C=N2)[C@H]3C([C@H]([C@H](O3)CO)OP(=O)(O)O)O)N 478 0.668 823 967 NIST17 MSMS Organic compounds Nucleosides, nucleotides, and analogues Ribonucleoside 3'-phosphates NA Ribonucleoside 3'-phosphates 0.75
N-(O-CUMENYLTHIOCARBAMOYL)BENZAMIDE MSI2B Regular 2.328 122.06 [M+H-C10H11NS]+ 40 2.494 132993 0.435 N-{[2-(Propan-2-yl)phenyl]carbamothioyl}benzamide N-(o-cumenylthiocarbamoyl)benzamide 2304381 PubChem C17H18N2OS LTLZZOKXEJJRIP-UHFFFAOYSA-N CC(C)C1=CC=CC=C1NC(=S)NC(=O)C2=CC=CC=C2 761 0.657 844 947 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives N-phenylthioureas N-acyl-phenylthioureas 8.52
(5E,9E)-6,10,14-TRIMETHYLPENTADECA-5,9,13-TRIEN-2-ONE MSI2B Regular 9.766 263.237 [M+H]+ 40 3.123 195124 0.407 farnesyl acetone (5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-one CHEBI:67252 ChEBI C18H30O LTUMRKDLVGQMJU-IUBLYSDUSA-N CC(=O)CCC=C(/C)CCC=C(/C)CCC=C(C)C 561 0.673 663 933 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Acyclic diterpenoids 10.84
TRENBOLONE MSI2B Regular 9.478 271.1692 [M+H]+ 80 3.956 1684828 0.625 Trenbolone CHEBI:35018 ChEBI C18H22O2 MEHHPFQKXOUFFV-OWSLCNJRSA-N C[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2O 676 0.769 756 863 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Estrogens and derivatives 7.71
2-[(2R)-2-HYDROXYCYCLOHEXYL]ACETIC ACID MSI2B Regular 5.783 141.0907 [M+H-H2O]+ 20 2.852 401834 0.463 2-[(2R)-2-Hydroxycyclohexyl]acetic acid 2-[(2R)-2-hydroxycyclohexyl]acetic acid 22851086 PubChem C8H14O3 MRYQHECIEBLERJ-COBSHVIPSA-N C1CCC([C@@H](C1)O)CC(=O)O 392 0.663 594 945 NIST20 HighRes MSMS 4.17
PHOSPHORIC ACID MSI2B Regular 0.595 98.9838 [M+H]+ 80 0.842 3796992 0.929 Hydrogen phosphate phosphoric acid Phosphoric acid HMDB0000973 HMDB H3O4P NBIIXXVUZAFLBC-UHFFFAOYSA-N OP(O)(O)=O 610 0.98 999 999 MONA Inorganic compounds Homogeneous non-metal compounds Non-metal oxoanionic compounds Non-metal phosphates Non-metal phosphates NA
N-[[4-(TRIFLUOROMETHYL)PHENYL]THIOCARBAMOYL]BENZAMIDE MSI2B Regular 2.425 122.0601 [M+H-C8H4F3NS]+ 40 1.969 106465 0.443 1-Benzoyl-3-[4-(trifluoromethyl)phenyl]thiourea N-[[4-(trifluoromethyl)phenyl]thiocarbamoyl]benzamide 702382 PubChem C15H11F3N2OS NCVFSEWBZJRTPZ-UHFFFAOYSA-N C1=CC=C(C=C1)C(=O)NC(=S)NC2=CC=C(C=C2)C(F)(F)F 589 0.747 793 874 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives N-phenylthioureas N-acyl-phenylthioureas 8
N-(PROPYLTHIOCARBAMOYL)BENZAMIDE MSI2B Regular 2.55 122.0601 [M+H-C4H7NS]+ 40 2.4 136526 0.537 N-(Propylcarbamothioyl)benzamide N-(propylthiocarbamoyl)benzamide 2246114 PubChem C11H14N2OS NGJWZINEOWULII-UHFFFAOYSA-N CCCNC(=S)NC(=O)C1=CC=CC=C1 671 0.675 809 973 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Benzoic acids and derivatives 6.39
APHIDICOLIN MSI2B Regular 9.762 303.232 [M+H-2H2O]+ 40 3.009 680164 0.892 aphidicolin (3R,4R,4aR,6aS,8R,9R,11aS,11bS)-4,9-bis(hydroxymethyl)-4,11b-dimethyltetradecahydro-8,11a-methanocyclohepta[a]naphthalene-3,9-diol Aphidicolin CHEBI:2766 ChEBI C20H34O4 NOFOAYPPHIUXJR-APNQCZIXSA-N [C@]12([C@]([C@@]([C@@H](CC1)O)(CO)C)(CC[C@@]3([C@@]24CC[C@]([C@H](C3)C4)(O)CO)[H])[H])C 872 0.819 900 955 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Aphidicolane and stemodane diterpenoids 7.68
(2-AMINO-6-CHLORO-PYRIMIDIN-4-YL)-(4-METHYLBENZYL)AMINE MSI2B Regular 8.004 105.0698 [M+H-C4H5ClN4]+ 40 2.108 435783 0.553 6-Chloro-4-N-[(4-Methylphenyl)methyl]pyrimidine-2,4-Diamine (2-amino-6-chloro-pyrimidin-4-yl)-(4-methylbenzyl)amine 14257437 PubChem C12H13ClN4 NOJKOTBYOAEOFZ-UHFFFAOYSA-N CC1=CC=C(C=C1)CNC2=CC(=NC(=N2)N)Cl 773 0.811 855 971 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzylamines Benzylamines 5.84
2-(DIBENZYLCARBAMOYL)BENZOIC ACID MSI2B Regular 4.598 198.1275 [M+H-C8H4O3]+ 20 0.83 3174490 0.96 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 861 0.964 981 986 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Benzamides 8.05
(2S)-2-HYDROXY-2-PHENYLPROPANOIC ACID MSI2B Regular 2.322 149.0598 [M+H-H2O]+ 40 2.194 1234330 0.492 S-Atrolactic Acid (2S)-2-hydroxy-2-phenylpropanoic acid DB07381 DrugBank C9H10O3 NWCHELUCVWSRRS-VIFPVBQESA-N C[C@@](O)(C(O)=O)C1=CC=CC=C1 908 0.789 935 962 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives NA Benzene and substituted derivatives 4.45
5ALPHA-ANDROSTANE-3BETA,6ALPHA,17BETA-TRIOL MSI2B Regular 9.555 291.2316 [M+H-H2O]+ 40 2.918 132448 0.447 5alpha-androstane-3beta,6alpha,17beta-triol 5alpha-androstane-3beta,6alpha,17beta-triol CHEBI:85809 ChEBI C19H32O3 OFAZPSYXUKIJIK-JGRZZSDMSA-N C[C@]12CC[C@H]3[C@@H](C[C@H](O)[C@H]4C[C@@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2O 592 0.668 733 886 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Androgens and derivatives 7.94
(2S)-2-({9-[(2R,3R,4S,5R)-3,4-DIHYDROXY-5-[(PHOSPHONOOXY)METHYL]OXOLAN-2-YL]-9H-PURIN-6-YL}AMINO)BUTANEDIOIC ACID MSI2B Regular 2.762 252.0728 [M+H-C5H9O7P]+ 40 2.964 565765 0.898 N(6)-(1,2-dicarboxyethyl)AMP (2S)-2-({9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-9H-purin-6-yl}amino)butanedioic acid HMDB0059653 HMDB C14H18N5O11P OFBHPPMPBOJXRT-VWJPMABRSA-N O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C(N[C@@H](CC(O)=O)C(O)=O)N=CN=C12 886 0.849 919 979 NIST20 HighRes MSMS Organic compounds Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Purine ribonucleoside monophosphates 0.82
7B-HYDROXYDEHYDROEPIANDROSTERONE MSI2B Regular 9.359 287.2006 [M+H-H2O]+ 40 3.382 176601 0.797 7b-Hydroxydehydroepiandrosterone (1S,2R,5S,9R,10R,11S,15S)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadec-7-en-14-one HMDB0004624 HMDB C19H28O3 OLPSAOWBSPXZEA-GCNMQWDSSA-N [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@H](O)C=C2C[C@@H](O)CC[C@]12C 488 0.654 715 780 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Androgens and derivatives 7.73
2-(ISOVALERYLAMINO)-3-METHYL-BUTYRIC ACID MSI2B Regular 0.886 118.0859 [M+H-C5H8O]+ 20 0.431 40297961 0.961 3-Methyl-2-(3-methylbutanamido)butanoic acid 2-(isovalerylamino)-3-methyl-butyric acid 14719967 PubChem C10H19NO3 OPJHQXJQYXRMGN-UHFFFAOYSA-N CC(C)CC(=O)NC(C(C)C)C(=O)O 617 0.963 982 999 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 4.93
(2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-DIHYDROXY-4-METHYLOL-TETRAHYDROFURAN-2-YL]OXYMETHYL]-6-(1H-INDOL-3-YLOXY)TETRAHYDROPYRAN-3,4,5-TRIOL MSI2B Regular 4.476 134.06 [M+H-C11H18O9]+ 40 2.4 782059 0.655 (2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(1H-indol-3-yloxy)oxane-3,4,5-triol (2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-methylol-tetrahydrofuran-2-yl]oxymethyl]-6-(1H-indol-3-yloxy)tetrahydropyran-3,4,5-triol 38358266 PubChem C19H25NO10 PCEVWHNBXIFFPJ-OTCFHACESA-N C1[C@@]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CNC4=CC=CC=C43)O)O)O)O)(CO)O 923 0.85 946 962 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Glycosyl compounds 3.38
1H-INDOLE-2,3-DIOL MSI2B Regular 3.271 132.0443 [M+H-H2O]+ 40 1.662 961066 0.76 2,3-dihydroxyindole 1H-indole-2,3-diol CHEBI:17828 ChEBI C8H7NO2 PGNRLPTYNKQQDY-UHFFFAOYSA-N Oc1[nH]c2ccccc2c1O 925 0.83 953 953 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Hydroxyindoles Hydroxyindoles 4.37
3-METHYLBUTYRIC ACID [(1S,6S,7R)-6-ACETOXY-1-ISOVALERYLOXY-SPIRO[4A,5,6,7A-TETRAHYDRO-1H-CYCLOPENTA[C]PYRAN-7,2'-OXIRANE]-4-YL]METHYL ESTER MSI2B Regular 5.301 161.0597 [M+H-C12H24O6]+ 40 2.092 1276045 0.523 (1S,6S,7R)-6-(ACETYLOXY)-1-[(3-METHYLBUTANOYL)OXY]-4A,5,6,7A-TETRAHYDRO-1H-SPIRO[CYCLOPENTA[C]PYRAN-7,2'-OXIRAN]-4-YLMETHYL 3-METHYLBUTANOATE 3-methylbutyric acid [(1S,6S,7R)-6-acetoxy-1-isovaleryloxy-spiro[4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl ester 45359818 PubChem C22H32O8 PHHROXLDZHUIGO-VKLNETFXSA-N CC(C)CC(=O)OCC1=CO[C@H](C2C1C[C@@H]([C@]23CO3)OC(=O)C)OC(=O)CC(C)C 759 0.73 850 884 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Monoterpenoids Iridoids and derivatives 8.39
2-[(2-OXOINDOL-3-YL)AMINO]ISOINDOLE-1,3-DIONE MSI2B Regular 3.924 148.0392 [M+H-C8H4N2O]+ 40 2.528 513609 0.966 2-[(2-oxoindol-3-yl)amino]isoindoline-1,3-dione 2-[(2-oxoindol-3-yl)amino]isoindole-1,3-dione 338784 PubChem C16H9N3O3 PKBGCTPSZGZZRK-UHFFFAOYSA-N C1=CC=C2C(=C1)C(=O)N(C2=O)NC3=C4C=CC=CC4=NC3=O 828 0.813 901 969 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Isoindoles and derivatives Isoindolines Isoindolones 7.15
(2-COUMARAN-5-YL-1-METHYL-ETHYL)-METHYL-AMINE MSI2B Regular 2.125 192.1388 [M+H]+ 40 3.024 1515628 0.602 1-(2,3-Dihydrobenzofuran-5-yl)-N-methylpropan-2-amine (2-coumaran-5-yl-1-methyl-ethyl)-methyl-amine 112500533 PubChem C12H17NO PLQTZOCLUHHCOI-UHFFFAOYSA-N CC(CC1=CC2=C(C=C1)OCC2)NC 557 0.682 716 838 NIST17 MSMS Organic compounds Organoheterocyclic compounds Coumarans NA Coumarans 4.64
2-HYDROXYCINNAMIC ACID MSI2B Regular 1.482 147.044 [M+H-H2O]+ 40 1.864 498471 0.926 2-Hydroxycinnamic acid (2E)-3-(2-hydroxyphenyl)prop-2-enoic acid 2-Hydroxycinnamic acid HMDB0002641 HMDB C9H8O3 PMOWTIHVNWZYFI-AATRIKPKSA-N OC(=O)C=CC1=CC=CC=C1O 659 0.702 861 922 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Hydroxycinnamic acids 4.36
3,4-DIMETHYLBENZALDEHYDE MSI2B Regular 7.855 135.0803 [M+H]+ 40 1.376 8501072 0.91 3,4-DIMETHYLBENZALDEHYDE 3,4-dimethylbenzaldehyde 22278 PubChem C9H10O POQJHLBMLVTHAU-UHFFFAOYSA-N CC1=C(C=C(C=C1)C=O)C 440 0.725 852 896 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoyl derivatives Benzoyl derivatives 6.74
(4R)-4-[(E)-4-HYDROXY-3-[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-BUT-1-ENYL]-3,5,5-TRIMETHYL-CYCLOHEX-2-EN-1-ONE MSI2B Regular 6.474 207.1375 [M+H-C6H12O6]+ 20 3.33 382798 0.692 (4R)-4-[(E)-4-Hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one (4R)-4-[(E)-4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-but-1-enyl]-3,5,5-trimethyl-cyclohex-2-en-1-one 16081697 PubChem C19H30O8 PYYCXUBJCCEGKB-SNPWQJEQSA-N CC1=CC(=O)CC([C@H]1/C=C/C(CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)C 501 0.703 665 802 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides Fatty acyl glycosides of mono- and disaccharides 4.6
KYNURAMINE MSI2B Regular 5.219 148.0756 [M+H-NH3]+ 40 2.599 1913145 0.95 Kynuramine 3-amino-1-(2-aminophenyl)propan-1-one Kynuramine HMDB0012246 HMDB C9H12N2O QLPVTIQQFGWSQQ-UHFFFAOYSA-N NCCC(=O)C1=C(N)C=CC=C1 880 0.812 906 915 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Alkyl-phenylketones 1.75
(2R,3R,4S,5S,6R)-2-[3-(4-HYDROXY-2,6,6-TRIMETHYL-CYCLOHEXEN-1-YL)-1-METHYL-PROPOXY]-6-METHYLOL-TETRAHYDROPYRAN-3,4,5-TRIOL MSI2B Regular 8.466 213.1846 [M+H-C6H10O5]+ 20 3.249 2768846 0.506 (2R,3S,4S,5R,6R)-2-(Hydroxymethyl)-6-[4-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)butan-2-yloxy]oxane-3,4,5-triol (2R,3R,4S,5S,6R)-2-[3-(4-hydroxy-2,6,6-trimethyl-cyclohexen-1-yl)-1-methyl-propoxy]-6-methylol-tetrahydropyran-3,4,5-triol 51136504 PubChem C19H34O7 QOLJILMTPKQQQA-KWEBYEANSA-N CC1=C(C(CC(C1)O)(C)C)CCC(C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 631 0.669 710 824 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides Fatty acyl glycosides of mono- and disaccharides 5.87
6-PHENYLTHIOMORPHOLIN-3-ONE MSI2B Regular 2.343 120.0805 [M+H-C2H2SO]+ 80 2.037 26513526 0.959 6-Phenylthiomorpholin-3-one 6-phenylthiomorpholin-3-one 20242416 PubChem C10H11NOS RTCSYBNOEYGSSX-UHFFFAOYSA-N C1C(SCC(=O)N1)C2=CC=CC=C2 920 0.861 942 952 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Thiazinanes Thiomorpholines Phenylthiomorpholines 5.21
4-(PROP-1-EN-2-YL)CYCLOHEX-1-ENE-1-CARBALDEHYDE MSI2B Regular 2.032 169.1223 [M+H+H2O]+ 20 2.898 189602 0.267 Perillyl aldehyde 4-(prop-1-en-2-yl)cyclohex-1-ene-1-carbaldehyde HMDB0003647 HMDB C10H14O RUMOYJJNUMEFDD-UHFFFAOYSA-N [H]C(=O)C1=CCC(CC1)C(C)=C 330 0.701 517 762 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Monoterpenoids Menthane monoterpenoids 7.26
6-METHYLOXAN-2-ONE MSI2B Regular 3.043 115.075 [M+H]+ 20 1.984 516943 0.635 Delta-Hexanolactone 6-methyloxan-2-one HMDB0000453 HMDB C6H10O2 RZTOWFMDBDPERY-UHFFFAOYSA-N CC1CCCC(=O)O1 381 0.67 613 999 NIST17 MSMS Organic compounds Organoheterocyclic compounds Lactones Delta valerolactones Delta valerolactones 4.2
2,3,4,5-TETRAHYDRO-1H-2-BENZAZEPINE MSI2B Regular 7.87 105.0698 [M+H-C2H5N]+ 40 2.114 368436 0.698 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 581 0.78 823 999 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Benzazepines Benzazepines 4.23
ETHYL N-ACETYL-L-TYROSINATE MSI2B Regular 1.46 136.0756 [M+H-C5H8O3]+ 40 2.254 5702956 0.96 ethyl N-acetyl-L-tyrosinate ethyl N-acetyl-L-tyrosinate CHEBI:28828 ChEBI C13H17NO4 SKAWDTAMLOJQNK-LBPRGKRZSA-N CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O 949 0.865 968 969 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Tyrosine and derivatives 5.57
4-CHLORO-2-NITRO-N-(P-TOLYL)BENZAMIDE MSI2B Regular 3.037 107.0728 [M+H-C7H3ClNO3]+ 80 2.884 203626 0.739 4-Chloro-N-(4-methylphenyl)-2-nitrobenzamide 4-chloro-2-nitro-N-(p-tolyl)benzamide 867651 PubChem C14H11ClN2O3 TXPPWEVTRFRCJR-UHFFFAOYSA-N CC1=CC=C(C=C1)NC(=O)C2=C(C=C(C=C2)Cl)[N+](=O)[O-] 639 0.662 818 877 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Anilides Aromatic anilides 8.09
4-KETOPIMELIC ACID MSI2B Regular 3.439 111.0438 [M+H-CH4O3]+ 20 1.157 2603131 0.993 4-Oxoheptanedioic acid 4-ketopimelic acid 95084 PubChem C7H10O5 UDDSEESQRGPVIL-UHFFFAOYSA-N C(CC(=O)O)C(=O)CCC(=O)O 591 0.858 975 999 NIST17 MSMS Organic compounds Organic acids and derivatives Keto acids and derivatives Medium-chain keto acids and derivatives Medium-chain keto acids and derivatives 1.98
4-METHYLBENZAMIDE MSI2B Regular 3.181 136.0758 [M+H]+ 40 2.348 128560 0.644 4-Methylbenzamide 4-methylbenzamide 69274 PubChem C8H9NO UHBGYFCCKRAEHA-UHFFFAOYSA-N CC1=CC=C(C=C1)C(=O)N 554 0.673 824 968 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Benzamides 4.41
TERT-BUTYL 2-OXOPIPERIDINE-1-CARBOXYLATE MSI2B Regular 2.436 100.0755 [M+H-C5H8O2]+ 80 1.821 793820 0.944 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 744 0.902 914 999 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Piperidines Piperidinecarboxylic acids and derivatives Piperidinecarboxylic acids 6.1
2-(BENZOYLOXY)PROPYL BENZOATE MSI2B Regular 7.213 163.0753 [M+H-C7H6O2]+ 40 2.148 2671123 0.401 DL-Propylene glycol dibenzoate 2-(benzoyloxy)propyl benzoate HMDB0040412 HMDB C17H16O4 UMVMVEZHMZTUHD-UHFFFAOYSA-N CC(COC(=O)C1=CC=CC=C1)OC(=O)C1=CC=CC=C1 795 0.686 849 916 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Benzoic acid esters 8.37
N6-CARBAMOYL-L-THREONYLADENOSINE MSI2B Regular 3.548 413.1421 [M+H]+ 20 0.839 1652169 0.957 N-[(9-beta-D-ribofuranosylpurin-6-yl)carbamoyl]threonine N-{[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl}adenosine N6-Carbamoyl-L-threonyladenosine CHEBI:21440 ChEBI C15H20N6O8 UNUYMBPXEFMLNW-DWVDDHQFSA-N C1(=NC=NC=2N(C=NC12)[C@@H]3O[C@@H]([C@H]([C@H]3O)O)CO)NC(N[C@H](C(O)=O)[C@@H](C)O)=O 601 0.674 921 922 MONA Organic compounds Nucleosides, nucleotides, and analogues Purine nucleosides NA Purine nucleosides 1.42
3-BENZAMIDO-2-HYDROXY-3-PHENYL-PROPIONIC ACID METHYL ESTER MSI2B Regular 3.347 122.0599 [M+H-C10H10O3]+ 40 2.249 159381 0.545 Bz-RS-iSer(3-Ph)-OMe 3-benzamido-2-hydroxy-3-phenyl-propionic acid methyl ester 10990203 PubChem C17H17NO4 UYJLJICUXJPKTB-UHFFFAOYSA-N COC(=O)C(C(C1=CC=CC=C1)NC(=O)C2=CC=CC=C2)O 715 0.72 850 983 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives N-benzylbenzamides 7.22
ALPHA-IONONE MSI2B Regular 7.466 193.1587 [M+H]+ 40 3.054 288078 0.762 alpha-Ionone (3E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one alpha-ionone HMDB0059883 HMDB C13H20O UZFLPKAIBPNNCA-BQYQJAHWSA-N CC(=O)C=CC1C(C)=CCCC1(C)C 723 0.696 796 956 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids 8.94
(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 0.986 158.1174 [M+H-C20H32O6]+ 80 2.128 3787679 0.909 (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 469 0.66 677 706 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosaccharides 7.32
5-[4-[(E)-3-CARBOXY-3-HYDROXYPROP-1-ENYL]-4-HYDROXY-3,3,5-TRIMETHYLCYCLOHEXYL]OXY-3-HYDROXY-3-METHYL-5-OXOPENTANOIC ACID MSI2B Regular 6.85 205.1222 [M+H-C6H14O7]+ 40 3.015 354195 0.496 5-[4-[(E)-3-Carboxy-3-hydroxyprop-1-enyl]-4-hydroxy-3,3,5-trimethylcyclohexyl]oxy-3-hydroxy-3-methyl-5-oxopentanoic acid 5-[4-[(E)-3-carboxy-3-hydroxyprop-1-enyl]-4-hydroxy-3,3,5-trimethylcyclohexyl]oxy-3-hydroxy-3-methyl-5-oxopentanoic acid 129009005 PubChem C19H30O9 WHVZEUYNILQCND-AATRIKPKSA-N CC1CC(CC(C1(/C=C/C(C(=O)O)O)O)(C)C)OC(=O)CC(C)(CC(=O)O)O 728 0.722 818 921 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids 5.19
(E)-4-ANILINO-4-KETO-BUT-2-ENOIC ACID MSI2B Regular 4.847 146.06 [M+H-CH2O2]+ 80 2.867 649432 0.91 Fumaranilic acid (E)-4-anilino-4-keto-but-2-enoic acid 668160 PubChem C10H9NO3 WHZLCOICKHIPRL-VOTSOKGWSA-N C1=CC=C(C=C1)NC(=O)/C=C/C(=O)O 868 0.873 923 951 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Anilides Anilides 3.77
2-(14-METHYLPENTADECANOYLAMINO)-3-PHENYL-PROPIONIC ACID MSI2B Regular 2.351 120.0805 [M+H-C17H32O3]+ 80 1.954 8710602 0.954 2-(14-Methylpentadecanoylamino)-3-phenylpropanoic acid 2-(14-methylpentadecanoylamino)-3-phenyl-propionic acid 102571592 PubChem C25H41NO3 WICAPTTWPBEVPW-UHFFFAOYSA-N CC(C)CCCCCCCCCCCCC(=O)NC(CC1=CC=CC=C1)C(=O)O 957 0.845 964 980 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 10.62
5'-METHYLTHIOADENOSINE MSI2B Regular 3.255 298.0966 [M+H]+ 20 0.624 581042 0.915 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 704 0.802 978 997 NIST17 MSMS Organic compounds Nucleosides, nucleotides, and analogues 5'-deoxyribonucleosides 5'-deoxy-5'-thionucleosides 5'-deoxy-5'-thionucleosides 1.98
3,4-DIMETHYLBESYLIC ACID MSI2B Regular 7.862 105.0698 [M+H-H2SO3]+ 40 1.8 693521 0.824 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 826 0.916 900 945 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzenesulfonic acids and derivatives p-Methylbenzenesulfonates 5.1
LOLIOLIDE MSI2B Regular 4.96 197.1172 [M+H]+ 40 2.694 1572282 0.51 loliolide CHEBI:69774 ChEBI C11H16O3 XEVQXKKKAVVSMW-WRWORJQWSA-N CC1(C)C[C@H](O)C[C@@]2(C)OC(=O)C=C12 959 0.872 965 980 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Benzofurans NA Benzofurans 6.25
3-(4-PIPERIDYL)PROPIONIC ACID ETHYL ESTER MSI2B Regular 7.494 140.1069 [M+H-C2H6O]+ 40 2.147 685031 0.993 Ethyl 3-(piperidin-4-yl)propanoate 3-(4-piperidyl)propionic acid ethyl ester 10012639 PubChem C10H19NO2 XHMFMSVBWJZLBF-UHFFFAOYSA-N CCOC(=O)CCC1CCNCC1 564 0.698 759 820 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty acid esters 4.08
DECAMETHYL-1,3,5,7,9,2,4,6,8,10-PENTAOXAPENTASILECANE MSI2B Regular 10.362 371.1013 [M+H]+ 20 2.041 3372918 0.651 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 661 0.696 823 961 NIST17 MSMS Organic compounds Organometallic compounds Organometalloid compounds Organosilicon compounds Organoheterosilanes 9.09
2-[[5-AMINO-1-[3,4-DIHYDROXY-5-(HYDROXYMETHYL)TETRAHYDROFURAN-2-YL]IMIDAZOLE-4-CARBONYL]AMINO]BUTANEDIOIC ACID MSI2B Regular 1.844 375.1145 [M+H]+ 20 2.116 384956 1 AC1NLE0Y 2-[[5-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]imidazole-4-carbonyl]amino]butanedioic acid 4979459 PubChem C13H18N4O9 XNKLTOHYNRQCLJ-UHFFFAOYSA-N C1=NC(=C(N1C2C(C(C(O2)CO)O)O)N)C(=O)NC(CC(=O)O)C(=O)O 638 0.747 879 962 NIST17 MSMS Organic compounds Nucleosides, nucleotides, and analogues Imidazole ribonucleosides and ribonucleotides 1-ribosyl-imidazolecarboxamides 1-ribosyl-imidazolecarboxamides 0.79
2-[2-(1H-INDOL-3-YL)ACETAMIDO]ACETIC ACID MSI2B Regular 5.104 130.065 [M+H-C3H5NO3]+ 80 2.03 445011 0.687 N-[1H-INDOL-3-YL-ACETYL]GLYCINE ACID 2-[2-(1H-indol-3-yl)acetamido]acetic acid DB07952 DrugBank C12H12N2O3 YDXXLJMIHMIOIF-UHFFFAOYSA-N OC(=O)CNC(=O)CC1=CNC2=C1C=CC=C2 862 0.76 909 948 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N-acyl-alpha amino acids 3.62
(2-TRANS,6-TRANS)-FARNESAL MSI2B Regular 9.016 203.1794 [M+H-H2O]+ 40 3.255 720948 0.36 2-trans,6-trans-Farnesal (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienal (2-trans,6-trans)-farnesal HMDB0060356 HMDB C15H24O YHRUHBBTQZKMEX-YFVJMOTDSA-N CC(C)=CCCC(C)=CCCC(C)=CC=O 811 0.733 850 931 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids 10.32
3-MORPHOLINO-N-PHENYL-PROPIONAMIDE MSI2B Regular 2.146 100.0757 [M+H-C8H9NO]+ 40 1.555 1329739 0.597 3-Morpholin-4-yl-N-phenylpropanamide 3-morpholino-N-phenyl-propionamide 2901601 PubChem C13H18N2O2 YMNVJDSZHKBYON-UHFFFAOYSA-N C1COCCN1CCC(=O)NC2=CC=CC=C2 213 0.668 412 976 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 3.49
N-(1-METHYL-2-PHENYL-ETHYL)ACETAMIDE MSI2B Regular 3.16 178.1226 [M+H]+ 40 1.234 711822 0.874 N-Acetylamphetamine N-(1-methyl-2-phenyl-ethyl)acetamide 26660 PubChem C11H15NO YPKBVWZHVTZSPU-UHFFFAOYSA-N CC(CC1=CC=CC=C1)NC(=O)C 535 0.708 967 990 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenethylamines Amphetamines and derivatives 6.43
1-(2-HYDROXY-4,5-DIMETHYL-PHENYL)ETHANONE MSI2B Regular 9.244 147.0802 [M+H-H2O]+ 40 2.439 7575755 0.945 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 924 0.897 944 960 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Ketones 6.49
(5E)-5-(3-HYDROXYBENZYLIDENE)-2-THIOXO-THIAZOLIDIN-4-ONE MSI2B Regular 1.402 147.0439 [M+H-CHNS2]+ 40 1.787 719956 0.891 (5E)-5-(3-Hydroxybenzylidene)-2-thioxo-1,3-thiazolidin-4-one (5E)-5-(3-hydroxybenzylidene)-2-thioxo-thiazolidin-4-one 1379668 PubChem C10H7NO2S2 ZCQNEHSJTBPNPT-VMPITWQZSA-N C1=CC(=CC(=C1)O)/C=C/2C(=O)NC(=S)S2 759 0.735 873 915 NIST20 HighRes MSMS Organic compounds Benzenoids Phenols 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 4.75
N-[2-(1H-INDOL-3-YL)ETHYL]NICOTINAMIDE MSI2B Regular 2.941 144.0807 [M+H-C6H6N2O]+ 40 2.794 111157 0.756 Nicotredole N-[2-(1H-indol-3-yl)ethyl]nicotinamide 65768 PubChem C16H15N3O ZDAZUJBASMCUAK-UHFFFAOYSA-N C1=CC=C2C(=C1)C(=CN2)CCNC(=O)C3=CN=CC=C3 524 0.667 761 885 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Indoles 3-alkylindoles 5.41
2,6-DIAMINO-4-(PIPERIDIN-1-YL)PYRIMIDIN-1-IUM-1-OLATE MSI2B Regular 4.152 210.135 [M+H]+ 40 3.012 308676 0.719 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 723 0.789 823 958 NIST17 MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines Dialkylarylamines 2.97
1,3,3A,4,5,6,7,8,9,10,11,12,13,13A-TETRADECAHYDROCYCLODODECA[C]FURAN MSI2B Regular 6.642 109.1011 [M+H-C6H14O]+ 40 2.657 146612 0.659 Tetradecahydrocyclododeca[c]furan 1,3,3a,4,5,6,7,8,9,10,11,12,13,13a-tetradecahydrocyclododeca[c]furan 170687 PubChem C14H26O ZOMKNVYKXOZLFE-UHFFFAOYSA-N C1CCCCCC2COCC2CCCC1 752 0.754 818 859 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Tetrahydrofurans Tetrahydrofurans 9.16
1-METHYL-1H,2H,3H,4H,9H-PYRIDO[3,4-B]INDOLE-3-CARBOXYLIC ACID MSI2B Regular 2.917 188.0705 [M+H-C2H5N]+ 40 2.166 47400706 0.958 (1xi,3xi)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-3-carboxylic acid 1-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid HMDB0037942 HMDB C13H14N2O2 ZUPHXNBLQCSEIA-UHFFFAOYSA-N CC1NC(CC2=C1NC1=CC=CC=C21)C(O)=O 940 0.889 967 979 NIST20 HighRes MSMS Organic compounds Alkaloids and derivatives Harmala alkaloids NA Harmala alkaloids 4.57
METABOLITES_END
#END
#METABOLOMICS WORKBENCH anderbra_20230502_093501 DATATRACK_ID:3996 STUDY_ID:ST003302 ANALYSIS_ID:AN005409 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 Reversed phase liquid chromatography (RPLC)
CH:CHROMATOGRAPHY_TYPE Reversed phase
CH:INSTRUMENT_NAME Thermo Vanquish
CH:COLUMN_NAME Waters ACQUITY UPLC HSS T3 (100 x 2.1mm,1.8um)
CH:SOLVENT_A Water with 0.1% v/v formic acid
CH:SOLVENT_B Methanol with 0.025% v/v formic acid
CH:FLOW_GRADIENT 0 min, 0%B; 0-10, 0-99%B; 10-17, 99%B; 17-17.1, 99-0%B; 17.1-20, 0%B
CH:FLOW_RATE 0.450 mL/min
CH:COLUMN_TEMPERATURE 55 C
CH:SAMPLE_INJECTION 5 uL
CH:WASHING_BUFFER 9:1 water:methanol
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 RPLC_1x_Dialysate_Pos RPLC_10x_Dialysate_Pos RPLC_aCSF_Pos RPLC_Blank_Pos_01 RPLC_Blank_Pos_02
Factors Sample type:Dialysate | Dialysate concentration:1x Sample type:Dialysate | Dialysate concentration:10x Sample type:aCSF | Dialysate concentration:N/A Sample type:Blank | Dialysate concentration:N/A Sample type:Blank | Dialysate concentration:N/A
(2R)-2-(3-ACETAMIDOPROPANAMIDO)-3-(1H-IMIDAZOL-5-YL)PROPANOIC ACID 3260583 39508360 7397 6713 7691.1
N-ACETYLTYROSINE 2788134 18723608 28942 33735 40291
N-ACETYLPHENYLALANINE 2933510 22648712 128160 172258 270910
(2R)-2-AMINOBUTANEDIOIC ACID 26911422 21166292 60989 32816 37887
PHENYLALANINE 185573616 1482333056 190419 1148309 727218
CARNOSINE 3263658 39508584 7397 6713 7691.1
CREATINE 3735838 31956862 23470 6117 15352
1,2,3-TRIETHYL 2-HYDROXYPROPANE-1,2,3-TRICARBOXYLATE 548936 4974534 923020 824208 686638
5-HYDROXYINDOLEACETIC ACID 30396910 187827920 97701 86808 71443
TRIDECANEDIOIC ACID 521852 2539144 240248 193263 211370
XANTHURENIC ACID 459366 2062939 6123 5098 3340
METHIONINE 72792656 419573088 7397 6009 7691.1
3-[(2,4-DIHYDROXY-3,3-DIMETHYL-BUTANOYL)AMINO]PROPANOIC ACID 24126730 165604128 39576 60734 231245
L-ARABITOL 3456592 11540024 280509 112617 199008
2-AZANIUMYL-3-(1-METHYL-1H-IMIDAZOL-5-YL)PROPANOATE 7642879 54934776 31331 16043 13265
UREIDOPROPIONIC ACID 17297206 80577640 2519064 42874 43553
(2S)-4-CARBAMOYL-2-ACETAMIDOBUTANOIC ACID 41763072 16206279 7397 10965 84082
2-ACETAMIDOPROPIONIC ACID 2656520 11554009 484922 1393921 669391
TRAUMATIC ACID 5004822 1982658 1247297 2090113 1590535
VANILLIN 841640 4846742 234355 71737 100381
DEOXYURIDINE 5684715 107142640 7397 6713 7691.1
PYRIDOXAL 5'-PHOSPHATE 5654653 32156830 86375 38860 66451
DEOXYADENOSINE 1209784 9554009 5912 15000 9870
CYTOSINE 156760832 118377952 95304 203020 54769
TYROSINE 69653520 430281152 217684 80308 354835
CARNITINE 91591528 126753136 183475 1040161 248813
QUINOLIN-4-OL 1046850 7714478 104594 131203 89489
HIPPURIC ACID 1622630 11686607 59825 71911 88323
2-AMINO-3-(1H-INDOL-3-YL)PROPANOIC ACID 33115588 272962752 56096 120670 31864
PYRIDOXAL 3369032 20463812 98197 117280 186346
PALMITELAIDIC ACID 1498709 1259520 2220554 1738168 1175269
INDOLEACETIC ACID 3200729 18924836 626439 921891 844396
3-METHYL-HEXANEDIOIC ACID 2925613 15741888 1786834 173897 567746
DIMETHYL ADIPATE 1465338 11226365 196093 153703 289218
INOSINE 9632387 46199332 7397 6713 7691.1
CYTARABINE 10912140 52144612 165964 4985 77431
DEXAMETHASONE 232441312 3627687 1058876 1529820 1257151
4-ACETAMIDOBUTANOIC ACID 1492031 7173070 130055 676631 7691.1
11-DEOXYCORTISOL 540673 4373638 63737 181318 180466
GLUTAMIC ACID 3284791 1422928 7397 15693 9005
TRIGONELLINE 10778314 20025076 3394850 2521000 184402
2-(ACETYLAMMONIO)-4-METHYL-VALERATE 465081 2212974 58339 307455 638602
2-AMINO-4-(2-AMINOPHENYL)-4-OXOBUTANOIC ACID 1491902 11822435 49475 50145 66711
10-HYDROXYDECANOIC ACID 12300752 12450819 13371142 16958078 14854772
D-GLUTAMINE 59153036 36320296 99311 1091689 627651
(1R,2S)-3-OXO-2-(2'Z-PENTENYL)-CYCLOPENTANEACETIC ACID 272675328 2509299 1675809 357417216 972269
4,4,7A-TRIMETHYL-3A,5,6,7-TETRAHYDRO-3H-INDENE-1-CARBOXYLIC ACID 3413795 1830349 3592571 2658488 2389609
3-METHYLCYCLOPENTADECAN-1-ONE 44143412 98840440 13546072 99859320 195032064
3BETA-ALLOTETRAHYDROCORTISOL 874382 7117151 7397 6713 7691.1
5-PHENYLOXAZOLIDIN-2-ONE 2177227 10853103 74422 62090 67858
1-(P-TOLYL)CYCLOPROPANECARBOXYLIC ACID 831997 922891 688286 853539 885467
1-[4-(DIMETHYLAMINO)PHENYL]ETHANOL 3230712 13280467 7397 6713 5075286
(2S)-6-AMINO-2-[(2S)-2-AMINO-4-CARBOXYBUTANAMIDO]HEXANOIC ACID 21414588 11758967 9500425 114134 196125
3-HYDROXYQUINUCLIDINE-3-CARBONITRILE 12298164 76662152 37282516 156916 837324
(2E)-1-(2,6,6-TRIMETHYLCYCLOHEX-1-EN-1-YL)BUT-2-EN-1-ONE 23648882 22742686 34307416 26062966 40903328
(6E)-2,6,10-TRIMETHYLDODECA-6,11-DIENE-2,3,10-TRIOL 277862 3332543 229337 202524 91793
4-METHOXY-N'-(2-PHENYLACETYL)BENZOHYDRAZIDE 718193536 11621533 440863 6780946 216955
(3R,9R)-1,7-DIAZATRICYCLO[7.3.0.03,7]DODECANE-2,8-QUINONE 10495516 58244196 29258 36190 89249
1-[(2R,4S,5R)-4-FLUORO-5-METHYLOL-TETRAHYDROFURAN-2-YL]PYRIMIDINE-2,4-QUINONE 7958187 33690340 682848 157776 405605
3-AMINO-2-METHYL-N-THIAZOL-2-YL-BENZAMIDE 3145547 33712500 7397 6713 7691.1
2-(2-METHYLCOUMARAN-5-YL)ACETIC ACID 3301304 5147521 194508 203251 295510
2-AZANIUMYL-3-(1-METHYL-1H-IMIDAZOL-4-YL)PROPANOATE 11682423 54918152 31331 26994 17116
(3R)-3-[(5-CARBOXYPENTANOYL)OXY]-4-(TRIMETHYLAZANIUMYL)BUTANOATE 4692854 46676968 7397 6713 7691.1
2-METHYLACRYLIC ACID [(1R,3R,4S,6S,8R,9R,10S,11S)-8-HYDROXY-7,13-DIKETO-9-METHACRYLOYLOXY-3,8-DIMETHYL-12-METHYLENE-5,14-DIOXATRICYCLO[9.3.0.04,6]TETRADECAN-10-YL] ESTER 1609362 11866561 88592 103834 70079
3,4,5-TRIHYDROXYBENZOIC ACID [3,4,5-TRIHYDROXY-6-[3-(4-KETO-2,6,6-TRIMETHYL-CYCLOHEX-2-EN-1-YL)-1-METHYL-PROPOXY]TETRAHYDROPYRAN-2-YL]METHYL ESTER 5937189 19289412 2267067 2897380 1781067
PHENACYL(TRIPHENYL)PHOSPHONIUM 18666100 194472720 8158 6713 2260
2-DIPHENYLPHOSPHORYL-N-ETHYL-ACETAMIDE 7029534 55729920 7397 6713 2521
PGD1 2333955 2782357 461544 171127 260333
2-(1,2-DIHYDROXYETHYL)-3,4-DIHYDROXY-2H-FURAN-5-ONE 640208384 330780768 5269 6713 7083
2-({1-[3-(TRIFLUOROMETHYL)PHENYL]PROPAN-2-YL}AMINO)ETHYL BENZOATE 2694007 21185102 61059 49640 228509
6-HYDROXY-2H-CHROMEN-2-ONE 207519 1664961 7397 2142 7691.1
4-AMINO-1-[(2S,4S,5R)-4-HYDROXY-5-METHYLOL-TETRAHYDROFURAN-2-YL]PYRIMIDIN-2-ONE 91283496 390545920 7397 623 7691.1
1,1-DIMETHYLPYRROLIDIN-1-IUM-2-CARBOXYLATE 86619272 198761136 5569201 827770 5355710
2-[2-(2-BUTOXYETHOXY)ETHOXY]ETHANOL 5038855 7271069 4623951 7069020 5995031
4-[(E)-5-HYDROXY-3-METHYLPENT-3-ENYL]-3,5,5-TRIMETHYL-1-CYCLOHEX-2-ENONE 2604280 3095126 3099736 2277082 1652781
(1AS,2S,6AS,7S,7AR)-3,3,6A,7A-TETRAMETHYL-7-METHYLOL-2,2A,4,5,6,7-HEXAHYDRO-1AH-NAPHTHO[2,3-B]OXIREN-2-OL 2279387 5641711 290644 71651 160309
CAR(8:0) 1333747 12464563 7238 41840 25665
8-ISOPROPYL-4,11-DIMETHYL-5,12-DIOXATRICYCLO[9.1.0.04,6]DODECAN-7-OL 2279387 5642862 135315 70507 100292
5-ETHENYL-3,4-DIHYDRO-1H-PYRANO[3,4-C]PYRIDIN-1-ONE 15389828 92555200 119883 173208 254823
(E)-7-[(5S,6R)-5-[(E,3S)-3-HYDROXYOCT-1-ENYL]-2-OXABICYCLO[2.2.1]HEPTAN-6-YL]HEPT-5-ENOIC ACID 1356610 2349986 538937 323409 132138
DIBUTYL PHTHALATE 9879516 10929068 9926302 14058032 10877622
N-THIOCARBAMOYLBENZAMIDE 565597 367093 7397 1575853 1529603
1-[(2R,5R)-5-(HYDROXYMETHYL)-3,4-BIS(OXIDANYL)OXOLAN-2-YL]PYRIMIDINE-2,4-DIONE 5149027 84605256 7397 6713 7691.1
(2S)-2-[[(2R)-5-KETOPROLYL]AMINO]-3-METHYL-BUTYRIC ACID 158236 770736 36437 22897 37328
2-PROP-2-YNYLOCTANOIC ACID 1253381 984734 908117 810494 1368164
METHYL (9Z,12Z,15Z)-OCTADECA-9,12,15-TRIENOATE 2571208 4841926 1820409 5436871 4582193
(1R,4AR)-6-HYDROXY-7-ISOPROPYL-1,4A-DIMETHYL-2,3,4,4B,5,6,10,10A-OCTAHYDROPHENANTHRENE-1-CARBOXYLIC ACID 945721 1523196 163560 1809747 229170
ATRACTYLENOLIDE III 119583 1029326 1464186 373343 859050
(1R,3R,4R,4AS,8AS)-4-HYDROXY-3,4A,8,8-TETRAMETHYL-4-[2-(5-OXO-2,5-DIHYDROFURAN-3-YL)ETHYL]DECAHYDRONAPHTHALEN-1-YL ACETATE 1799958 1030508 1495259 950388 1082717
HYPOXANTHINE 192439136 778724480 59564 1242690 114381
(2E)-3-[(4S,7R,7AR)-3,7-DIMETHYL-2,4,5,6,7,7A-HEXAHYDRO-1H-INDEN-4-YL]-2-METHYLPROP-2-ENOIC ACID 2250987 17533162 104286 88000 204768
1,2-DIHYDROXYHEPTADEC-16-YN-4-YL ACETATE 6344532 51225056 23771160 1704404 21541090
(Z)-2-METHYLBUT-2-ENOIC ACID [4,5-DIHYDROXY-2-[(4-HYDROXY-7-ISOPROPYL-1,4A-DIMETHYL-2,3,4,5,8,8A-HEXAHYDRONAPHTHALEN-1-YL)OXY]-6-METHYL-TETRAHYDROPYRAN-3-YL] ESTER 7338036 43274668 82790 74992 160041
1,2-DIETHYL BENZENE-1,2-DICARBOXYLATE 430864960 6919877 1822760 3143467 2747601
(6R)-2-AMINO-6-[(1R,2S)-1,2-DIHYDROXYPROPYL]-3,4,5,6,7,8-HEXAHYDROPTERIDIN-4-ONE 2346633 9523312 6032 6713 7638
11-DEHYDROCORTICOSTERONE 2806592 24423816 9126 290576 136400
ETHYL (2E,4E,7S)-3,7,11-TRIMETHYLDODECA-2,4-DIENOATE 1848870 248663 4526606 396263 696584
4-(1-HYDROXY-1-METHYL-ETHYL)-1,6-DIMETHYL-DECALIN-1,5-DIOL 2842684 19493908 152044 220544 156803
(E)-4-KETOPENT-2-ENOIC ACID METHYL ESTER 13686229 4158267 807196 52334 39762
9-HYDROXY-7-ISOPROPYL-1,4A-DIMETHYL-2,3,4,9,10,10A-HEXAHYDROPHENANTHRENE-1-CARBOXYLIC ACID 621985 2683304 278457 696102 498582
N-(2,6-DIMETHYLPHENYL)-4-METHOXY-BENZAMIDE 67712632 1019086 308040 717206 572651
1-(4-AMINOPHENYL)ETHANONE 2988955 1211353 205631 223550 247957
8-HYDROXY-8-(3-OCTYLOXIRAN-2-YL)CAPRYLIC ACID 2092563 2171214 2027558 4925367 5552017
(3R,5S,8R,9R,10S,13S,14S,17S)-17-ETHYL-13-METHYL-2,3,4,5,6,7,8,9,10,11,12,14,15,16-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHRENE-3,17-DIOL 3871207 25824276 152044 234477 156803
4-[2-[(1R,4AS,5R,8AS)-6-HYDROXY-5,8A-DIMETHYL-2-METHYLENE-5-METHYLOL-DECALIN-1-YL]ETHYL]-2H-FURAN-5-ONE 342723 1598664 358956 715899 487308
(5S,6R,7E,9E,11Z,14Z)-6-[[2-[(4-AMINO-4-CARBOXY-BUTANOYL)AMINO]-3-(CARBOXYMETHYLAMINO)-3-KETO-PROPYL]THIO]-5-HYDROXY-EICOSA-7,9,11,14-TETRAENOIC ACID 5076319 5333333 6085962 279654 7403830
(2E,6E,10Z)-12-HYDROXY-6-METHYL-10-METHYLOL-2-(4-METHYLPENT-3-ENYL)DODECA-2,6,10-TRIENOIC ACID 686462 3241648 538937 291165 132138
QUINOLIN-5-OL 79855 403109 7397 6644 6597
2-[4-(AMINOMETHYL)PHENYL]ACETIC ACID 2589757 2819405 2809271 9177746 4130616
4-HYDROXY-L-GLUTAMIC ACID 1218524 961422 43327 38146 56389
2,4-DITERT-BUTYL-6-[(DIMETHYLAMINO)METHYL]PHENOL 4204703 41196724 7397 6713 7691.1
2,2,4,4,6,6,8,8-OCTAMETHYL-1,3,5,7,2,4,6,8-TETRAOXATETRASILOCANE 11598683 11858497 11466227 40885804 60126764
TRIS(2-CHLOROETHYL) PHOSPHATE 1841041 9089723 580934 872980 660825
2,2,4,4,6,6-HEXAMETHYL-1,3,5,2,4,6-TRIOXATRISILINANE 99399736 110638544 75952272 240409376 183424656
N-ACETYLASPARAGINE 76501 76501 87747 109603 76501
2-(1-HYDROXY-1-METHYL-ETHYL)-4A,8-DIMETHYL-DECALIN-1,5-DIOL 4670966 41643108 152044 234477 156803
CAR(4:0(3ME)) 2698304 20917562 31826 42921 162979
HEXAETHYLENE GLYCOL 19094468 64360572 12396933 17393966 14652149
(3AR,5AS,9AS,9BR)-3A,6,6,9A-TETRAMETHYL-1,4,5,5A,7,8,9,9B-OCTAHYDROBENZO[E]BENZOFURAN-2-ONE 1554485 3209740 1083530 178611 1058075
8-(3-OCTYLOXIRAN-2-YL)OCTANOIC ACID 69292760 3716789 71210416 655518720 119932960
THYMIDINE 2416905 48021168 7397 6713 7691.1
(Z)-LIGUSTILIDE 1957425 1720424 1546628 1855526 1861699
BENZYL BUTYL PHTHALATE 52685488 52904816 52959892 87896152 64984748
6-ACETOXY-5-BENZOYLOXY-7-METHYL-1-(3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL)OXY-1,4A,5,6,7,7A-HEXAHYDROCYCLOPENTA[C]PYRAN-4-CARBOXYLIC ACID 4193824 2402480 704714 208089 636001
(5S,8R,9S,10S,13S,14S)-10,13-DIMETHYL-1,4,5,6,7,8,9,11,12,14,15,16-DODECAHYDROCYCLOPENTA[A]PHENANTHREN-17-ONE 24218812 212496496 96619 6555 124478
2,2,4,4,6,6,8,8,10,10,12,12-DODECAMETHYL-1,3,5,7,9,11-HEXAOXA-2,4,6,8,10,12-HEXASILACYCLODODECANE 5237830 4870192 4329246 13724410 10398968
(2S)-4-AMINO-2-HYDROXY-BUTYRIC ACID 2040444 6278941 206999 30406 57987
3,3-DIMETHYL-2-PYRROLIDONE 4352702 22295876 2977117 3139363 939663
METHYL 9Z-HEXADECENOATE 3105167 745561 8208024 1313898 786846
ETHYL 3-PHENYLPROPANOATE 1002330 3784301 1216427 170587 515820
2,4-DIHYDROXYHEPTADEC-16-YN-1-YL ACETATE 2176622 1982247 2426762 1454857 3525865
(E)-3-PHENYLACRYLIC ACID [(1R,2R,3S,4R,6E,10S)-2-HYDROXY-3-ISOPROPYL-6,10-DIMETHYL-11-OXABICYCLO[8.1.0]UNDEC-6-EN-4-YL] ESTER 899119 860091 2322303 2505717 1606636
GAMMA-GLUTAMYLGLUTAMINE 3923175 6857126 7397 84839 55915
(2R,3S,4S,5S,6R)-2-[7-HYDROXY-4-[(Z)-5-HYDROXY-3-METHYL-PENT-3-ENYL]-4A,8,8-TRIMETHYL-3-METHYLENE-DECALIN-2-YL]OXY-6-METHYLOL-TETRAHYDROPYRAN-3,4,5-TRIOL 35947256 6083136 29633952 15550226 15557895
17ALPHA-HYDROXYPREGNENOLONE 471370 4710172 351459 152067 142515
(6Z,9Z,12Z)-OCTADECA-6,9,12-TRIENOIC ACID METHYL ESTER 6628753 5831283 6520909 8670929 7322153
2-(METHYLTHIO)-1-PHENYL-ETHANONE 1648131 3603746 1648131 2992456 2610258
N,N-DIBENZYLACETAMIDE 2654089 17498924 1133 10210 1203
3-ETHENYL-3,4A,7,7,10A-PENTAMETHYL-2,5,6,6A,8,9,10,10B-OCTAHYDRO-1H-BENZO[F]CHROMEN-8-OL 970474 2702378 233952 91346 186066
NICOTINAMIDE RIBOSIDE 140253344 637708480 7393609 3105437 1256711
PENTAETHYLENE GLYCOL 16118000 54515844 8719861 12122796 9788976
(2Z,4E)-5-(1-HYDROXY-2,6,6-TRIMETHYL-4-OXOCYCLOHEX-2-EN-1-YL)-3-METHYLPENTA-2,4-DIENOIC ACID 8440288 8924430 10573822 19929388 16862994
14-HYDROXY-TETRADECANOIC ACID 556943 1165882 523797 151073 301302
~{N}-METHYLOLNICOTINAMIDE 9986617 44410572 222115 112067 116902
N-ACETYLORNITHINE 6169934 21436166 43978 59314 39916
2-HYDROXY-5'-KETO-1',4,4'A-TRIMETHYL-4-VINYL-SPIRO[CYCLOPENTANE-1,6'-DECALIN]-1'-CARBOXYLIC ACID 2094006 2080841 3107115 3889406 1973418
4-(PHENYLAMINO)PHENOL 1807678 15311644 17048 19368 14344
(9Z,12Z)-OCTADECA-9,12-DIEN-1-OL 44152544 98848504 29988262 43709680 195137872
BENZOIC ACID [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,9,12-TRIACETOXY-1,15-DIHYDROXY-11-KETO-10,14,17,17-TETRAMETHYL-6-OXATETRACYCLO[11.3.1.03,10.04,7]HEPTADEC-13-EN-2-YL] ESTER 37881444 380013664 9212 2271 875
(4S,5R,6R,7S,8R)-4,6,7,8,9-PENTAHYDROXY-5-[(1-HYDROXYETHYLIDENE)AMINO]-2-OXONONANOIC ACID 10047457 13602767 7556 31526 33452
5-DIPHENYLPHOSPHORYLVALERIC ACID 871055 10243142 4389 3569 7968
[4-(DIMETHYLAMINO)-2-METHYL-PHENYL]PHOSPHINIC ACID 70274872 839387 22522 500365 90083
11-HYDROXY-UNDECANOIC ACID 438353 709250 248448 186360 84594
(1R,6S,11AS,13S,14AR)-1,13-DIHYDROXY-6-METHYL-1H,4H,6H,7H,8H,9H,11AH,12H,13H,14H,14AH-CYCLOPENTA[F]OXACYCLOTRIDECAN-4-ONE 697775 5171268 92408 112611 131285
GAMMA-LINOLENOYL-EA 1707906 4841926 1304554 5436871 4582193
2,6-DITERT-BUTYL-4-(MORPHOLINOMETHYL)PHENOL 3761880 37064308 637723 108601 511243
GLABRIDIN 488496 4499945 445029 137066 319782
21-DEOXYCORTISOL 7940335 48863116 63737 106576 7964
URIC ACID 39780172 58696880 53277 4973 10987
N-ACETYL-BETA-ALANINE 179868 40877984 1441995 3102542 1961023
2-DIPHENYLPHOSPHORYLHYDROQUINONE 1112728 12204737 7888 6554 19534
L-HISTIDYL-L-PROLINE 168647 695515 35998 130879 185809
[(1S)-5-METHYL-1-(4-METHYLPENT-3-ENYL)-2-OXABICYCLO[2.2.2]OCTAN-4-YL]METHANOL 4670966 41635080 152044 234477 156803
(3R)-3-[(2-METHYLPROPANOYL)OXY]-4-(TRIMETHYLAZANIUMYL)BUTANOATE 5904839 33333810 80591 48822 154189
XANTHINE 61432408 304878176 7397 6713 7691.1
4-AMINO-1-[(2S,4S,5R)-4-HYDROXY-5-METHYLOL-TETRAHYDROFURAN-2-YL]-5-METHYL-PYRIMIDIN-2-ONE 183460 4330202 6140 6713 977
9-OXOODE 1215969 12429846 562269 36381844 532966
(1S,2R,10R,11S,14R,15S)-14-HYDROXY-14-[(1S)-1-HYDROXYETHYL]-2,15-DIMETHYLTETRACYCLO[8.7.0.0^{2,7}.0^{11,15}]HEPTADEC-6-EN-5-ONE 1065443 3295033 52353 24456 23882
2-(2-BUTOXYETHOXY)ACETIC ACID 82084008 81044864 84000032 124152864 99843528
N-(1-ADAMANTYL)-1-AMYL-INDOLE-3-CARBOXAMIDE 2620644 2287055 2939277 40308640 4272468
(9R,10S)-9,10,16-TRIHYDROXYPALMITIC ACID 224960 184537 568535 5045495 110707
ACTARIT 3145547 33712500 7397 6713 7691.1
5.ALPHA.-PREGNAN-3.ALPHA.,17-DIOL-20-ONE 3-SULFATE 3147319 3165245 2984444 1602665 1852021
2-(7-KETO-6-METHYL-OCTYL)-2H-FURAN-5-ONE 4215571 21254688 1717830 2329300 2152414
7-ISOPROPYL-9-KETO-1,4A-DIMETHYL-3,4,10,10A-TETRAHYDRO-2H-PHENANTHRENE-1-CARBOXYLIC ACID 7657620 47708692 1802721 2270142 1947903
3-METHYL-1-PHENYL-PENT-1-YN-3-OL 5235171 28433362 8727 6713 7691.1
(1R,4AS,10AR)-7-(1-HYDROXY-1-METHYL-ETHYL)-9-KETO-1,4A-DIMETHYL-3,4,10,10A-TETRAHYDRO-2H-PHENANTHRENE-1-CARBOXYLIC ACID 1054725 4741600 383677 524460 380567
2-[(2-PHENOXYACETYL)AMINO]ACETIC ACID 1591016 4715977 1182663 2212371 1749165
DECAHYDRO-2-NAPHTHALENECARBOXYLIC ACID 152911 76642 334652 503923 107345
3-[(E)-PROP-1-ENYL]GLUTARIC ACID 1189859 6838406 161288 986020 86154
(6S)-2-METHYL-6-(4-METHYLPHENYL)HEPT-2-EN-4-ONE 4783558 45307432 205517 566507 48580
L-GAMMA-GLUTAMYL-S-[(5S,6R,7E,9E,11Z,14Z)-5-HYDROXY-1-METHOXY-1-OXOICOSA-7,9,11,14-TETRAEN-6-YL]-L-CYSTEINYLGLYCINE 503236 1315412 471270 523432 311378
O-SEMIDINE 106675800 738643520 8295 71502 36273
(1R,4S,5S,6R,9R)-5,6-DIHYDROXY-4,11,11-TRIMETHYL-8-METHYLENE-BICYCLO[7.2.0]UNDECAN-3-ONE 2082573 2867168 468854 837043 268725
DIMETHYL PHTHALATE 687193 1541065 5373769 1955916 2024183
3-[4-[2-[4-[2,3-BIS(OXIDANYL)PROPOXY]PHENYL]PROPAN-2-YL]PHENOXY]PROPANE-1,2-DIOL 16717594 155880208 114877 225525 163255
(Z)-2-OCTYLPENT-2-ENEDIOIC ACID 6179123 49084756 166564 186422 281194
MCULE-6080310100 358031 2143420 289374 223919 176539
4-(BROMOMETHYL)BENZOIC ACID METHYL ESTER 320997 17050078 28069296 361279 492342
3-DIPHENYLPHOSPHORYLPROPIONIC ACID 286209 6994424 83229 9034 4855
(9E,11Z)-8-HYDROXYOCTADECA-9,11-DIENOIC ACID 2833405 4946103 61373660 83336888 22069498
5BETA-DIHYDROTESTOSTERONE 398123 275212 45420 6713 114502
(3R)-3-[(4-CARBOXYBUTANOYL)OXY]-4-(TRIMETHYLAZANIUMYL)BUTANOATE 2586191 11669502 7397 151532 93638
GUANOSINE 4938414 31595690 7397 6713 7691.1
10-UNDECYNOIC ACID 751278 799006 766256 187349 641041
2-[(1R,4S,5R,7R,8S,10S)-4-HYDROXY-5,10-DIMETHYL-11-OXATRICYCLO[6.2.1.01,5]UNDECAN-7-YL]ACRYLIC ACID 4624015 3854770 4554488 5653104 5787445
2-AMINO-9-[(2S,5S)-3,4-DIHYDROXY-5-METHYLOL-TETRAHYDROFURAN-2-YL]-7-METHYL-PURIN-9-IUM-6-OLATE 8111319 39338440 6032 6713 7638
(2S,3R,4S,5R)-2-ADENIN-9-YL-5-METHYLOL-TETRAHYDROFURAN-3,4-DIOL 88033920 414053024 48021 38951 42588
2,5-HEXANEDIONE 1125351 815644 854447 115069 786629
(1S,6S,8R,11R)-2,6,9-TRIMETHYL-6-METHYLOL-TRICYCLO[5.4.0.02,9]UNDECANE-8,11-DIOL 8208057 7287052 8200460 16958078 9523413
CORTICOSTERONE 7938630 48863116 63737 106576 7964
(2R)-2-[[(2S)-2-AMINOPROPANOYL]AMINO]-3-PHENYL-PROPIONIC ACID 211832 5377252 7397 6713 7691.1
4-HYDROXY-2,6,6,10,14-PENTAMETHYL-11,13-DIOXATETRACYCLO[8.8.0.02,7.012,17]OCTADECA-4,12(17)-DIENE-3,16-QUINONE 39463088 36739712 39363056 49464792 47681088
(5E)-7-ISOPROPYL-4,10-DIMETHYLENE-CYCLODEC-5-EN-1-OL 123382 3333673 229337 202524 91793
N-ACETYLASPARTIC ACID 36277944 55313848 7397 89093 32840
N-ACETYLTHREONINE 1671920 3907229 148538 130631 81341
(+)-GARCINIA ACID 448470 74060008 42646 18095 32600
5-[2-(3-FURYL)ETHYL]-5,6-DIMETHYL-8A-METHYLOL-3,4,4A,6,7,8-HEXAHYDRONAPHTHALENE-1-CARBOXYLIC ACID 197233 933147 184678 212287 68819
3ALPHA,11BETA-DIHYDROXY-5BETA-ANDROSTANE-17-ONE 1179870 3897589 640168 654368 956613
4,4-DIMETHYLCYCLOHEXANE-1,3-QUINONE 1321212 1783150 723634 1597073 2158109
(E)-5-(3,3-DIMETHYLNORBORNAN-2-YL)PENT-3-EN-2-ONE 290018 1285136 338749 854462 688561
4-[(PHENYLTHIO)METHYL]BENZOIC ACID 591400 2167348 598296 2653962 1543725
[(1R,2R)-3-OXO-2-PENTYLCYCLOPENTYL]ACETIC ACID 198811 1560889 123855 354016 65091
PSEUDOURIDINE 7511 89482288 16255 4316 1932
HEXADEC-15-YNOIC ACID 1905170 2540959 3234363 13172008 1679890
2-(2,5-DIMETHOXY-4-PROPYL-PHENYL)ETHYLAMINE 652861 4485350 191743 208107 185768
(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 6557541 14550088 5596379 12353832 11258066
ETIOCHOLANOLONE 716574 1064425 67860 345320 183260
1-HEXADECANOYL-RAC-GLYCEROL 18482566 16434127 19111492 26835540 18461280
6-AMINO-1-BENZYL-PYRIMIDINE-2,4-QUINONE 3381242 1660003 1023649 3358658 1233023
(3E,5S)-3-[[(1S,2R,4AS,6R,8AR)-1,6-DIMETHYL-2-[(E)-PROP-1-ENYL]-4A,5,6,7,8,8A-HEXAHYDRO-2H-NAPHTHALEN-1-YL]-HYDROXY-METHYLENE]-1-METHYL-5-METHYLOL-PYRROLIDINE-2,4-QUINONE 2988263 24631902 142085 220544 35355
6-HEPTYLOXAN-2-ONE 317656 517883 371984 199888 329804
(1R,3AS,3BR,5AS,9AS,9BS,11AS)-1-HYDROXY-1,9A,11A-TRIMETHYL-2,3,3A,3B,4,5,5A,6,9,9B,10,11-DODECAHYDROINDEN[4,5-H]ISOCHROMEN-7-ONE 949127 3247055 186332 508755 141300
BENZOIC ACID (5-BENZOYLOXY-3-CHLORO-4,6-DIHYDROXY-CYCLOHEXEN-1-YL)METHYL ESTER 8587327 1431971 932227 1374486 1090096
5-(BENZYLAMINO)-3H-1,3,4-THIADIAZOLE-2-THIONE 1722500 748218 1085001 3332329 1746313
2-(2,6-DIMETHYLPHENOXY)ACETIC ACID ETHYL ESTER 3736913 37029760 695417 471140 96194
6-OXO-OCTADECANOIC ACID 69292760 3716789 71210416 655506176 119932600
(3R)-3-(ACETYLOXY)-4-(TRIMETHYLAZANIUMYL)BUTANOATE 167827632 361359872 110852 418602 281690
2-[(1S,2R,6S,7R)-3,5-DIKETO-4-AZATRICYCLO[5.2.1.02,6]DECAN-4-YL]PROPIONIC ACID 604831 6051197 48256 66484 47963
N-ACETYLGLUTAMIC ACID 10457615 5174815 49519 50515 168982
N-(1-BENZYL-2-HYDROXY-ETHYL)BENZAMIDE 562794 2167924 29481 174224 45584
(4R)-4-[(3R,5S,9S,10S,12S,13R,14S,17R)-3,12-DIHYDROXY-7-KETO-10,13-DIMETHYL-1,2,3,4,5,6,8,9,11,12,14,15,16,17-TETRADECAHYDROCYCLOPENTA[A]PHENANTHREN-17-YL]VALERIC ACID 1390945 4427716 883367 312531 119374
PROGESTERONE 440628 2037184 52353 22481 23882
(E)-4-HYDROXYNON-2-ENOIC ACID 1225951 7359497 221579 202435 568401
LEUCINE 210337808 1355688832 65797 931918 384995
METHYL 9Z-TETRADECENOATE 8279253 5366210 6935348 8451438 4539381
4-METHOXYBENZOIC ACID [(1S,3R,3AS,4S,8AR)-1,3-DIHYDROXY-3-ISOPROPYL-6,8A-DIMETHYL-1,2,3A,4,5,8-HEXAHYDROAZULEN-4-YL] ESTER 822593 5578909 52925 127273 124478
3-HEPTYL-3,6-DIHYDRO-1H-FURO[3,4-C]FURAN-4-ONE 6176449 49158820 192378 181580 80668
2,3-DIHYDROXYPROPYL (9E)-OCTADEC-9-ENOATE 1256591744 1017218880 1203929088 1617046144 1435459072
2-AMINO-2-(P-TOLYL)ACETIC ACID 13841636 741756 1764177 337577 1116454
DIETHYLHEXYL ADIPATE 32072174 26918050 33201048 61023668 44896236
(Z)-2-METHYLBUT-2-ENOIC ACID [(4R,6R)-6-ISOVALERYLOXY-11-KETO-3,3,7,9-TETRAMETHYL-4-TRICYCLO[5.4.0.02,8]UNDEC-9-ENYL] ESTER 179496 326470 52002 77001 224626
ERYTHRONO-1,4-LACTONE 301219 23501168 126507 13424 137961
L-PROLYL-L-GLUTAMINE 59153036 36320296 88774 1091689 627651
4-(3,12,14-TRIHYDROXY-10,13-DIMETHYL-HEXADECAHYDRO-CYCLOPENTA[A]PHENANTHREN-17-YL)-5H-FURAN-2-ONE 334460 879703 161453 22286 33470
2,4,6-TRIMETHYL-N-[2-(TRIFLUOROMETHYL)PHENYL]BENZENESULFONAMIDE 10807256 8943896 1209596 3364484 3471374
(2S)-2-AMMONIO-3-(4-TERT-BUTOXYPHENYL)PROPIONATE 13840732 1170862 1766220 1054255 1126968
(2-AMINOETHOXY)[(2R)-2,3-BIS[(9Z,12Z)-OCTADECA-9,12-DIENOYLOXY]PROPOXY]PHOSPHINIC ACID 11574271 9348628 11652572 15076006 14871440
(1R,3AR,8S,8AS)-1-ISOPROPYL-3A,6-DIMETHYL-2,3,4,7,8,8A-HEXAHYDROAZULENE-1,8-DIOL 703360 3812123 188699 298054 65388
FASCICULIC ACID B 1441687 1092468 615789 1147532 1102802
(Z)-7-[(1S,2S,3S,5R)-3-[(4-IODOPHENYL)SULFONYLAMINO]-6,6-DIMETHYL-NORPINAN-2-YL]HEPT-5-ENOIC ACID 13855 476565 80678 135529 881699
3-AZANYL-5-(MORPHOLIN-4-YLMETHYL)-1,3-OXAZOLIDIN-2-ONE 105225536 154262832 7397 175055 232670
(4-HYDROXY-1-METHYL-4-PHENYL-3-PIPERIDYL)-PHENYL-METHANONE 1813466 8560290 939146 68100 7691.1
GLUCOSAN 10844178 13434072 9331524 3973210 2258667
TRANS-TRANS-MUCONIC ACID 435066 2510877 45949876 6713 23850
3,3-DIPHENYLBENZO[F]CHROMENE 10150409 1704799 1538189 1927513 1706077
XANTHOSINE 61291136 304626336 7397 6713 1992
CAR(3:0) 8290447 68124144 62192 43014 124249
(E)-3-(2,4-DIMETHYLPHENYL)ACRYLIC ACID 1923823 2290655 1572671 1995771 2007182
JUNIPERIC ACID 6700360 44101292 139748 126583 183991
2-HYDROXYPHENETHYLAMINE 284684 958901 7397 6713 7691.1
(3AR,4R,5R,6AS)-5-HYDROXY-4-[(1E,3S)-3-HYDROXYOCT-1-EN-1-YL]-HEXAHYDRO-2H-CYCLOPENTA[B]FURAN-2-ONE 2986894 4060873 3261817 4752207 4172550
2-ISOTHIOCYANATOBENZOIC ACID METHYL ESTER 384967 4463512 2123 6713 7691.1
(3S,5S,8R,9R,10S,13S,14S)-3-HYDROXY-13-METHYL-2,3,4,5,6,7,8,9,10,11,12,14,15,16-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-ONE 3275553 4786477 2836668 521500 696484
ECDYSONE 1146727 1334150 1315336 1703702 1451635
3-PHENYL-3-[(2-PHENYLACETYL)AMINO]PROPIONIC ACID 11826429 54051924 1446751 1337130 1527580
(3S,4R,4AS,8AS)-4-[2-(FURAN-3-YL)ETHYL]-4-HYDROXY-3,4A,8,8-TETRAMETHYL-1,3,5,6,7,8A-HEXAHYDRONAPHTHALEN-2-ONE 119078 1093676 9394 12073 16610
TETRAETHYLENE GLYCOL 8993769 34688160 6753324 9227245 21137316
CIS-VACCENIC ACID 59501540 32940924 15585012 141144848 17804338
(2S,3R)-5-KETO-4-METHYLENE-2-OCTYL-TETRAHYDROFURAN-3-CARBOXYLIC ACID 6013986 6139747 6220296 6913348 7477002
5-PROPYLOXOLAN-2-ONE 2830367 19986576 2272063 154172 2241017
(6R,8R,9S,10R,13S,14S,17S)-6,17-DIHYDROXY-10,13-DIMETHYL-6,7,8,9,11,12,14,15,16,17-DECAHYDROCYCLOPENTA[A]PHENANTHREN-3-ONE 853048 3851583 299333 47746 184444
1-DIPHENYLPHOSPHORYLCYCLOBUTANECARBOXYLIC ACID 2760459 36536340 7397 7529 7691.1
2-OCT-7-ENYLGLUTARIC ACID 569097 652065 527892 1017261 898127
L-LEUCYL-L-PROLINE 693939 5546368 25255 25409 46762
3-AMINO-4-(4-HYDROXYPHENYL)BUTYRIC ACID 31965850 198250064 7397 6713 2458528
TAUROCHOLIC ACID 2478290 1252134 2326003 49529964 2694428
3-PYRIDIN-1-IUM-3-YLPROPIONATE 4803342 58542080 673 10112 7697
ACEXAMIC ACID 361692960 1428883584 6065718 386674 7897582
N-(4-ACETYLPHENYL)-4-METHYL-BENZAMIDE 17099944 71089768 786293 129831 390772
BISABOLOL OXIDE A 357874 1554473 291527 347441 217337
[4-(AMINOMETHYL)PHENYL]METHANOL 216352224 1696157440 104870 724829 29950
2-[(2-AMINO-6-OXO-6,9-DIHYDRO-3H-PURIN-9-YL)METHOXY]-3-HYDROXYPROPYL (2S)-2-AMINO-3-METHYLBUTANOATE 6179119 39206892 30980 47647 49373
DOPA 41343844 276674944 7397 6713 7691.1
TRIS(2-BUTOXYETHYL) PHOSPHATE 5693263 20317160 4181803 8009217 6513628
(Z)-7-[(1S,2R,3R)-2-[(E,3S)-4-CYCLOHEXYL-3-HYDROXY-BUT-1-ENYL]-3-HYDROXY-5-KETO-CYCLOPENTYL]HEPT-5-ENOIC ACID 155198 7433361 52353 24456 6736
3-[N-(2-HYDROXYETHYL)ANILINO]PROPIONITRILE 3145547 33712500 7397 6713 7691.1
(3S)-3-METHYL-OXACYCLOTETRADECAN-2-ONE 4946804 6441417 5009268 4169923 3835643
3-METHYLDIOXYINDOLE 2173436 10819477 74422 62090 65727
1,4,7,10,13,16-HEXAOXACYCLOOCTADECANE 1643949 9437168 944704 205237 328233
(3S,8R,9S,10R,13S,14S)-3-HYDROXY-10,13-DIMETHYL-1,2,3,4,7,8,9,11,12,14-DECAHYDROCYCLOPENTA[A]PHENANTHREN-17-ONE 5016062 4108570 4988760 19424074 6052812
2-HYDROXY-3-(1H-INDOL-3-YL)PROPANOIC ACID 601753 2261481 311864 66547 60874
(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 4546596 43642896 322482 187937 279993
(4S)-4-AMINO-4-{[(1S)-1-CARBOXY-2-PHENYLETHYL]CARBAMOYL}BUTANOIC ACID 589578 5420749 7397 6713 7691.1
CIS-JASMONE 570432 4770487 216657 146109 93846
2-[(2-AMMONIOACETYL)AMINO]HEXANOATE 98284048 683898048 188308 187649 429580
(9Z,14Z)-12,13,16-TRIHYDROXYOCTADECA-9,14-DIENOIC ACID METHYL ESTER 2846515 20436776 850427 250390 153851
TRIPHENYL PHOSPHATE 4368047 9757651 3648684 4939451 4007725
DIMETHYLARGININE 745695296 2958412288 7397 3244514 2860480
1-CYCLOHEXYL-3-(2-PHENYLETHYL)UREA 3195401 19429612 360774 373125 99683
4-ISOPROPYLCYCLOHEXANECARBOXYLIC ACID 4545216 534962 310731 2236549 1133392
(3S,5S,8R,9S,10S,13S,14S)-3-HYDROXY-10,13-DIMETHYL-1-METHYLENE-3,4,5,6,7,8,9,11,12,14,15,16-DODECAHYDRO-2H-CYCLOPENTA[A]PHENANTHREN-17-ONE 982312 2582138 653324 289288 652910
3-METHYL-6-(PROPAN-2-YL)CYCLOHEX-2-EN-1-ONE 3970 4448924 7397 6713 5089
2-CYCLOHEXYL-2-OXIDANYL-2-PHENYL-ETHANOIC ACID 417209 2557013 219824 281273 256121
EMPENTHRIN 2094499 19172932 3107115 3889406 1973418
(E)-3-(5-ISOPROPYL-3-KETO-4,5,6,7-TETRAHYDRO-1H-ISOBENZOFURAN-4-YL)-2-METHYLOL-ACRYLIC ACID 857497 445125 248540 767682 550666
3,4-DIHYDROISOCARBOSTYRIL 3835206 28070726 54492 101741 57271
MYRISTOLEIC ACID 510915 1834592 665835 3164681 2309320
7-OXABICYCLO[4.1.0]HEPTANE-3-CARBOXYLIC ACID 7-OXABICYCLO[4.1.0]HEPTAN-3-YLMETHYL ESTER 12249278 86127528 13796 7363 10259
6-HEXYLOXAN-2-ONE 774436 2244482 717257 250378 143285
3-SEC-BUTYL-2,3,6,7,8,8A-HEXAHYDROPYRROLO[1,2-A]PYRAZINE-1,4-QUINONE 2204081 15728468 108488 197134 167604
(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-DIHYDROXY-10,13-DIMETHYL-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL]VALERIC ACID METHYL ESTER 138703 79278 887082 36381844 277252
(3S)-3-[(1S,4R)-4-METHYL-1-(2-METHYLPROPANOYL)-3-OXOCYCLOHEXYL]BUTANOIC ACID 1629092 13175145 547232 373891 669009
N-(1-ADAMANTYL)QUINOXALINE-2-CARBOXAMIDE 525822 6114073 6516 13458 10186
2,5,8,11-TETRAOXATRIDECAN-13-OL 28814 567151 85973 31069 394759
BIS(2,6-DIMETHYLHEPTAN-4-YL) BENZENE-1,2-DICARBOXYLATE 32007764 27903464 30969882 59576948 42623940
2,5,8,11,14-PENTAOXAPENTADECANE 1136841 8764389 80851 44660 36837
7A,17-DIMETHYL-5B-ANDROSTANE-3A,17B-DIOL 2846515 20434342 850427 250390 153851
2,5-DITERT-BUTYL-P-BENZOQUINONE 2333494 1904015 1758178 1068642 2152270
2-(7-HYDROXY-6-METHYL-OCTYL)-2H-FURAN-5-ONE 476345 1343372 75543 231486 253773
1,2,3,3-TETRAMETHYLNORBORNAN-2-OL 884793 4347761 1145247 136639 732014
SEBACIC ACID DIMETHYL ESTER 471834 2230008 318942 308077 531912
INDOLINE-4-CARBOXYLIC ACID METHYL ESTER 15377808 92572088 119883 173208 254823
N-PHENYLBENZENE-1,4-DIAMINE 854952 4681278 5424 4239 5312
ADIPIC ACID BIS(7-METHYLOCTYL) ESTER 42634 183714 42916 276949 272233
3-[(E)-2-NITROPROP-1-ENYL]-1H-INDOLE 5207269 39119652 46509 31316 21188
ASPIRIN 207050912 3774962 1126434 4640659 3058499
5BETA-ANDROSTANE-3BETA,17BETA-DIOL 6318020 6072226 6942326 6361965 8966063
2-(O-TOLYL)AZEPANE 6162905 25092994 176215 167317 159068
3-(2-HYDROXYPHENYL)PROPANOIC ACID 4164509 26622356 465250 208569 7691.1
3-HYDROXYADAMANTANE-1-CARBOXYLIC ACID 1815698 1421092 2224244 2330641 2178970
(2E)-1-(2,6-DIHYDROXY-4-METHOXYPHENYL)-3-PHENYLPROP-2-EN-1-ONE 4254178 32989106 10153 8852 7691.1
2-(DIMETHYLAMINO)BENZALDEHYDE 45814352 2596203 37195 1965097 166277
(2S)-2-AMINO-3-(4-HYDROXYPHENYL)PROPIONIC ACID TERT-BUTYL ESTER 4043546 9639294 2012427 1701482 2292140
N-(2,5-DIMETHYLPHENYL)-2-ETHYL-HEXANAMIDE 32378022 11799346 14837884 6713 7691.1
PHENYLACETALDEHYDE 25197902 204004768 169055 53927 83595
OXYBENZONE 133567992 62540740 459852 455231 453240
2-[[2-(1H-INDOL-3-YL)ACETYL]AMINO]PROPIONIC ACID 1474905 4678909 150305 56746 68291
(E)-3,10-DIHYDROXY-4,9-DIMETHYL-DODEC-6-ENEDIOIC ACID 568957 5238464 439383 42601 59276
2-(2-AMINO-3-METHYLBUTANAMIDO)-3-PHENYLPROPANOIC ACID 185932336 1481273984 197178 1116659 740411
6-METHOXY-1H-BENZIMIDAZOLE-2-CARBOXYLIC ACID 2442378 32027540 26558 29677 15969
2-[4-(2-METHYLPROPYL)PHENYL]PROPANOIC ACID 624243 275517 94974 86581 813712
ADIPIC ACID DIHEXYL ESTER 4185244 17804624 47525 79784 69383
12-(CYCLOHEXYLCARBAMOYLAMINO)LAURIC ACID 3032533 23638150 705508 878934 774528
N,N-BIS(PHENYLMETHYL)-N'-PROP-2-ENYLCARBAMIMIDOTHIOIC ACID 1143819 165999 99749240 12951544 7691.1
N-BUTYLBENZENESULFONAMIDE 180249 514309 507826 587989 109678
(Z)-2-OCT-7-ENYLPENT-2-ENEDIOIC ACID 5493593 6322259 5480298 8453078 7417466
PRO PHE 896261 7900346 4720 7038 6402
3-METHYL-6-SEC-BUTYL-PIPERAZINE-2,5-QUINONE 665961 3353874 76278 169172 270025
3-(7-METHYLOCTYL)-3,6-DIHYDRO-1H-FURO[3,4-C]FURAN-4-ONE 819576 1842676 263804 541209 810333
4-{1-HYDROXY-2-[(PROPAN-2-YL)AMINO]ETHYL}BENZENE-1,2-DIOL 304705 710584 1221865 763796 1327217
THIAMINE 14826830 2180519 6066 5061 699
3-METHOXYCYCLOHEXANECARBOXYLIC ACID 13107422 736880 392062 476851 1864142
8-[(E)-3-HYDROXYBUT-1-ENYL]-1,5-DIMETHYL-6-OXABICYCLO[3.2.1]OCTANE-3,8-DIOL 79799 1408553 93275 754751 486215
N-(4-ANILINOPHENYL)-4-METHYL-BENZENESULFONAMIDE 1694556 6686316 18311 22806 28120
5-[(E)-3-HYDROXY-3-METHYL-BUT-1-ENYL]-2-METHYL-CYCLOHEX-5-ENE-1,2,4-TRIOL 1971190 1236775 601465 1285578 1157217
[(2R,3R,5R)-5-ADENIN-9-YL-4-HYDROXY-2-METHYLOL-TETRAHYDROFURAN-3-YL] DIHYDROGEN PHOSPHATE 868043 5182532 125319 345796 147134
N-(O-CUMENYLTHIOCARBAMOYL)BENZAMIDE 245403 273257 7397 1585114 1663167
(5E,9E)-6,10,14-TRIMETHYLPENTADECA-5,9,13-TRIEN-2-ONE 995777 2764806 482207 1008751 626460
TRENBOLONE 14209717 14595176 14952506 11963040 10767110
2-[(2R)-2-HYDROXYCYCLOHEXYL]ACETIC ACID 2010010 2875595 298721 497107 157335
PHOSPHORIC ACID 215872624 18655198 278096576 269125 288310
N-[[4-(TRIFLUOROMETHYL)PHENYL]THIOCARBAMOYL]BENZAMIDE 245403 1158645 7397 1562093 974920
N-(PROPYLTHIOCARBAMOYL)BENZAMIDE 527336 1158645 7397 1562093 974920
APHIDICOLIN 2308476 6683461 439979 1373280 609300
(2-AMINO-6-CHLORO-PYRIMIDIN-4-YL)-(4-METHYLBENZYL)AMINE 4003931 19614458 255503 176660 212781
2-(DIBENZYLCARBAMOYL)BENZOIC ACID 27833822 141509488 7397 6713 7691.1
(2S)-2-HYDROXY-2-PHENYLPROPANOIC ACID 4150811 26576438 53294 305904 7691.1
5ALPHA-ANDROSTANE-3BETA,6ALPHA,17BETA-TRIOL 1418274 1654482 605096 247270 715770
(2S)-2-({9-[(2R,3R,4S,5R)-3,4-DIHYDROXY-5-[(PHOSPHONOOXY)METHYL]OXOLAN-2-YL]-9H-PURIN-6-YL}AMINO)BUTANEDIOIC ACID 897852 8139509 7397 4779 7691.1
7B-HYDROXYDEHYDROEPIANDROSTERONE 1504015 1366898 1091203 1733506 1426774
2-(ISOVALERYLAMINO)-3-METHYL-BUTYRIC ACID 81641464 546950464 7397 289203 114013
(2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-DIHYDROXY-4-METHYLOL-TETRAHYDROFURAN-2-YL]OXYMETHYL]-6-(1H-INDOL-3-YLOXY)TETRAHYDROPYRAN-3,4,5-TRIOL 1697747 10268526 181028 62725 168631
1H-INDOLE-2,3-DIOL 6857487 26185194 41717 27763 21464
3-METHYLBUTYRIC ACID [(1S,6S,7R)-6-ACETOXY-1-ISOVALERYLOXY-SPIRO[4A,5,6,7A-TETRAHYDRO-1H-CYCLOPENTA[C]PYRAN-7,2'-OXIRANE]-4-YL]METHYL ESTER 1450165 10624065 110608 112921 171456
2-[(2-OXOINDOL-3-YL)AMINO]ISOINDOLE-1,3-DIONE 1576914 16484392 1249707 19327 119610
(2-COUMARAN-5-YL-1-METHYL-ETHYL)-METHYL-AMINE 3012147 2553828 3031277 708986 858321
2-HYDROXYCINNAMIC ACID 7217356 47357524 119046 97496 43374
3,4-DIMETHYLBENZALDEHYDE 44783184 134219568 66871 241331 385544
(4R)-4-[(E)-4-HYDROXY-3-[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-BUT-1-ENYL]-3,5,5-TRIMETHYL-CYCLOHEX-2-EN-1-ONE 103162 2808375 261657 783194 354749
KYNURAMINE 3835206 28070726 54492 101741 57271
(2R,3R,4S,5S,6R)-2-[3-(4-HYDROXY-2,6,6-TRIMETHYL-CYCLOHEXEN-1-YL)-1-METHYL-PROPOXY]-6-METHYLOL-TETRAHYDROPYRAN-3,4,5-TRIOL 3425562 5527499 5053718 3459503 3727801
6-PHENYLTHIOMORPHOLIN-3-ONE 216043632 1698155392 155268 87176 410057
4-(PROP-1-EN-2-YL)CYCLOHEX-1-ENE-1-CARBALDEHYDE 142040 302785 77707 94966 189250
6-METHYLOXAN-2-ONE 693138 3497742 1832519 163520 786629
2,3,4,5-TETRAHYDRO-1H-2-BENZAZEPINE 53853580 82121648 133711 1203041 1678903
ETHYL N-ACETYL-L-TYROSINATE 31919846 198033056 7397 6713 2455775
4-CHLORO-2-NITRO-N-(P-TOLYL)BENZAMIDE 12107329 152806 4879 5651 5694
4-KETOPIMELIC ACID 9639239 43221008 1662478 206511 173334
4-METHYLBENZAMIDE 2630802 15495884 3465644 6713 2621372
TERT-BUTYL 2-OXOPIPERIDINE-1-CARBOXYLATE 51455552 256066320 1991646 6713 5202970
2-(BENZOYLOXY)PROPYL BENZOATE 4891017 18721526 3427023 3673331 3490369
N6-CARBAMOYL-L-THREONYLADENOSINE 1439316 11346637 6149 6713 7691.1
3-BENZAMIDO-2-HYDROXY-3-PHENYL-PROPIONIC ACID METHYL ESTER 1400750 2723591 7397 433493 1206123
ALPHA-IONONE 16915480 19327782 21439622 26714474 25544268
(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 93242 468032000 93838 132375 76568
5-[4-[(E)-3-CARBOXY-3-HYDROXYPROP-1-ENYL]-4-HYDROXY-3,3,5-TRIMETHYLCYCLOHEXYL]OXY-3-HYDROXY-3-METHYL-5-OXOPENTANOIC ACID 518188 3338396 177030 198090 453412
(E)-4-ANILINO-4-KETO-BUT-2-ENOIC ACID 1903998 13664459 32057 42441 280090
2-(14-METHYLPENTADECANOYLAMINO)-3-PHENYL-PROPIONIC ACID 216043632 1698155392 155268 87176 410057
5'-METHYLTHIOADENOSINE 180732 5641045 6831 6713 7691.1
3,4-DIMETHYLBESYLIC ACID 53853580 82121648 133711 1203041 1678903
LOLIOLIDE 2536234 17929396 41173 169186 138103
3-(4-PIPERIDYL)PROPIONIC ACID ETHYL ESTER 9537986 89684968 89167 661983 751830
DECAMETHYL-1,3,5,7,9,2,4,6,8,10-PENTAOXAPENTASILECANE 12828666 11090953 11542333 42923232 27824704
2-[[5-AMINO-1-[3,4-DIHYDROXY-5-(HYDROXYMETHYL)TETRAHYDROFURAN-2-YL]IMIDAZOLE-4-CARBONYL]AMINO]BUTANEDIOIC ACID 783926 2024761 5934 4431 7691.1
2-[2-(1H-INDOL-3-YL)ACETAMIDO]ACETIC ACID 3098458 15141218 71551 72017 69009
(2-TRANS,6-TRANS)-FARNESAL 277862 3332543 229337 202524 91793
3-MORPHOLINO-N-PHENYL-PROPIONAMIDE 7204946 51509456 1914889 6713 1724581
N-(1-METHYL-2-PHENYL-ETHYL)ACETAMIDE 3927074 6300922 1225441 4348309 887880
1-(2-HYDROXY-4,5-DIMETHYL-PHENYL)ETHANONE 19430098 147566848 298467 298256 214549
(5E)-5-(3-HYDROXYBENZYLIDENE)-2-THIOXO-THIAZOLIDIN-4-ONE 7208858 47303800 41568 68485 122071
N-[2-(1H-INDOL-3-YL)ETHYL]NICOTINAMIDE 2239176 17806746 29885 66381 64815
2,6-DIAMINO-4-(PIPERIDIN-1-YL)PYRIMIDIN-1-IUM-1-OLATE 7107403 6740431 7636305 235886 8075696
1,3,3A,4,5,6,7,8,9,10,11,12,13,13A-TETRADECAHYDROCYCLODODECA[C]FURAN 1078765 7974469 484523 100674 242974
1-METHYL-1H,2H,3H,4H,9H-PYRIDO[3,4-B]INDOLE-3-CARBOXYLIC ACID 83890688 650670912 55432 106158 95622
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
(2R)-2-(3-ACETAMIDOPROPANAMIDO)-3-(1H-IMIDAZOL-5-YL)PROPANOIC ACID MSI1 InSource 1.075 269.0746 [M+H]+ 20 2.764 372415 0.479 Acetylcarnosine (2R)-2-(3-acetamidopropanamido)-3-(1H-imidazol-5-yl)propanoic acid HMDB0012881 HMDB C11H16N4O4 BKAYIFDRRZZKNF-SECBINFHSA-N CC(=O)NCCC(=O)N[C@H](CC1=CN=CN1)C(O)=O 628 0.747 802 998 MONA Organic compounds Organic acids and derivatives Peptidomimetics Hybrid peptides Hybrid peptides 1.17
N-ACETYLTYROSINE MSI1 Regular 3.17 224.0918 [M+H]+ 20 1.425 3462953 0.806 N-Acetyl-L-tyrosine (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoic acid N-acetyltyrosine HMDB0000866 HMDB C11H13NO4 CAHKINHBCWCHCF-JTQLQIEISA-N CC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O 993 0.937 994 997 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Tyrosine and derivatives 3.45
N-ACETYLPHENYLALANINE MSI1 Regular 4.796 208.0968 [M+H]+ 20 1.044 4550166 0.924 N-acetylphenylalanine N-acetylphenylalanine CHEBI:21626 ChEBI C11H13NO3 CBQJSKKFNMDLON-UHFFFAOYSA-N CC(=O)NC(Cc1ccccc1)C(O)=O 965 0.795 979 996 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Phenylalanine and derivatives 4.55
(2R)-2-AMINOBUTANEDIOIC ACID MSI1 Regular 1.058 134.0445 [M+H]+ 20 1.253 2134560 0.839 D-Aspartic acid (2R)-2-aminobutanedioic acid HMDB0006483 HMDB C4H7NO4 CKLJMWTZIZZHCS-UWTATZPHSA-N N[C@H](CC(O)=O)C(O)=O 809 0.93 943 999 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aspartic acid and derivatives 0.48
PHENYLALANINE MSI1 Regular 2.355 166.0862 [M+H]+ 20 0.547 27264075 0.966 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 897 0.937 985 999 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Phenylalanine and derivatives 2.41
CARNOSINE MSI1 InSource 0.935 269.0743 [M+H]+ 40 2.328 135013 0.918 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 829 0.74 862 987 MONA Organic compounds Organic acids and derivatives Peptidomimetics Hybrid peptides Hybrid peptides 0.45
CREATINE MSI1 Regular 0.68 154.0587 [M+Na]+ 20 0.745 1043092 0.944 Creatine 2-(N-methylcarbamimidamido)acetic acid Creatine HMDB0000064 HMDB C4H9N3O2 CVSVTCORWBXHQV-UHFFFAOYSA-N CN(CC(O)=O)C(N)=N 497 0.879 989 995 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alpha amino acids and derivatives 0.6
1,2,3-TRIETHYL 2-HYDROXYPROPANE-1,2,3-TRICARBOXYLATE MSI1 Regular 6.599 277.1282 [M+H]+ 20 1.526 537764 0.706 Triethyl citrate 1,2,3-triethyl 2-hydroxypropane-1,2,3-tricarboxylate HMDB0034263 HMDB C12H20O7 DOOTYTYQINUNNV-UHFFFAOYSA-N CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC 511 0.745 843 922 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Tricarboxylic acids and derivatives Tricarboxylic acids and derivatives 5.96
5-HYDROXYINDOLEACETIC ACID MSI1 Regular 3.187 192.0655 [M+H]+ 40 2.491 18253783 0.964 5-Hydroxyindoleacetic acid 2-(5-hydroxy-1H-indol-3-yl)acetic acid 5-Hydroxyindoleacetic acid HMDB0000763 HMDB C10H9NO3 DUUGKQCEGZLZNO-UHFFFAOYSA-N OC(=O)CC1=CNC2=CC=C(O)C=C12 964 0.888 976 984 NIST17 MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Indole-3-acetic acid derivatives 3.62
TRIDECANEDIOIC ACID MSI1 Regular 8.615 227.1645 [M+H-H2O]+ 20 3.538 483435 0.48 1,11-Undecanedicarboxylic acid tridecanedioic acid Tridecanedioic acid HMDB0002327 HMDB C13H24O4 DXNCZXXFRKPEPY-UHFFFAOYSA-N OC(=O)CCCCCCCCCCCC(O)=O 633 0.707 716 843 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 8.12
XANTHURENIC ACID MSI1 InSource 3.168 206.0448 [M+H]+ 20 1.928 740119 0.696 Xanthurenic acid 4,8-dihydroxyquinoline-2-carboxylic acid Xanthurenic acid HMDB0000881 HMDB C10H7NO4 FBZONXHGGPHHIY-UHFFFAOYSA-N OC(=O)C1=NC2=C(O)C=CC=C2C(O)=C1 620 0.666 805 951 NIST17 MSMS Organic compounds Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Quinoline carboxylic acids 2.99
METHIONINE MSI1 Regular 1.067 150.0583 [M+H]+ 20 1.774 39109152 0.968 L-Methionine (2S)-2-amino-4-(methylsulfanyl)butanoic acid Methionine HMDB0000696 HMDB C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N CSCC[C@H](N)C(O)=O 978 0.961 987 994 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Methionine and derivatives 1
3-[(2,4-DIHYDROXY-3,3-DIMETHYL-BUTANOYL)AMINO]PROPANOIC ACID MSI1 Regular 2.714 220.1179 [M+H]+ 20 2.217 3742623 0.943 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 975 0.959 970 975 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Beta amino acids and derivatives 2.51
L-ARABITOL MSI1 InSource 0.647 117.0737 [M+H-2H2O]+ 20 2.389 607487 0.472 L-Arabitol (2S,4S)-pentane-1,2,3,4,5-pentol L-Arabitol HMDB0001851 HMDB C5H12O5 HEBKCHPVOIAQTA-IMJSIDKUSA-N OC[C@H](O)C(O)[C@@H](O)CO 779 0.826 806 980 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Sugar alcohols 0.72
2-AZANIUMYL-3-(1-METHYL-1H-IMIDAZOL-5-YL)PROPANOATE MSI1 InSource 0.791 212.1028 [M+H]+ 40 2.183 658517 0.938 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 881 0.779 929 957 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Histidine and derivatives 0.6
UREIDOPROPIONIC ACID MSI1 Regular 1.014 115.0498 [M+H-H2O]+ 20 1.855 1238484 0.825 Ureidopropionic acid 3-(carbamoylamino)propanoic acid Ureidopropionic acid HMDB0000026 HMDB C4H8N2O3 JSJWCHRYRHKBBW-UHFFFAOYSA-N NC(=O)NCCC(O)=O 833 0.892 871 991 NIST17 MSMS Organic compounds Organic acids and derivatives Organic carbonic acids and derivatives Ureas Ureas 0.59
(2S)-4-CARBAMOYL-2-ACETAMIDOBUTANOIC ACID MSI1 Regular 1.03 189.0869 [M+H]+ 20 1.239 6228117 0.838 Aceglutamide (2S)-4-carbamoyl-2-acetamidobutanoic acid DB04167 DrugBank C7H12N2O4 KSMRODHGGIIXDV-YFKPBYRVSA-N CC(=O)N[C@@H](CCC(N)=O)C(O)=O 922 0.772 965 994 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Glutamine and derivatives 0.88
2-ACETAMIDOPROPIONIC ACID MSI1 Regular 1.504 132.0651 [M+H]+ 20 2.053 555140 0.666 N-Acetyl-DL-alanine 2-acetamidopropionic acid 7345 PubChem C5H9NO3 KTHDTJVBEPMMGL-UHFFFAOYSA-N CC(C(=O)O)NC(=O)C 538 0.8 759 950 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N-acyl-alpha amino acids 1.44
TRAUMATIC ACID MSI1 Regular 7.321 193.1223 [M+H-2H2O]+ 40 3.025 201779 0.488 Traumatic acid (2E)-dodec-2-enedioic acid Traumatic acid HMDB0000933 HMDB C12H20O4 MAZWDMBCPDUFDJ-VQHVLOKHSA-N OC(=O)CCCCCCCCC=CC(O)=O 593 0.667 732 905 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 7.53
VANILLIN MSI1 Regular 4.25 153.0545 [M+H]+ 20 2.616 842678 0.496 Vanillin 4-hydroxy-3-methoxybenzaldehyde Vanillin HMDB0012308 HMDB C8H8O3 MWOOGOJBHIARFG-UHFFFAOYSA-N COC1=CC(C=O)=CC=C1O 708 0.673 776 969 NIST17 MSMS Organic compounds Benzenoids Phenols Methoxyphenols Methoxyphenols 4.17
DEOXYURIDINE MSI1 Regular 1.696 251.0637 [M+Na]+ 20 0.822 5324971 0.979 Deoxyuridine 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione Deoxyuridine HMDB0000012 HMDB C9H12N2O5 MXHRCPNRJAMMIM-SHYZEUOFSA-N OC[C@H]1O[C@H](C[C@@H]1O)N1C=CC(=O)NC1=O 741 0.979 995 999 NIST17 MSMS Organic compounds Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2'-deoxyribonucleosides Pyrimidine 2'-deoxyribonucleosides 1.96
PYRIDOXAL 5'-PHOSPHATE MSI1 Regular 1.153 150.0549 [M+H-H3O4P]+ 40 2.709 665380 0.645 Pyridoxal 5'-phosphate [(4-formyl-5-hydroxy-6-methylpyridin-3-yl)methoxy]phosphonic acid Pyridoxal 5'-phosphate HMDB0001491 HMDB C8H10NO6P NGVDGCNFYWLIFO-UHFFFAOYSA-N CC1=NC=C(COP(O)(O)=O)C(C=O)=C1O 855 0.755 882 957 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyridine carboxaldehydes Pyridoxals and derivatives 1.4
DEOXYADENOSINE MSI1 Regular 1.931 252.1087 [M+H]+ 20 0.672 409371 0.984 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 572 0.724 950 999 NIST17 MSMS Organic compounds Nucleosides, nucleotides, and analogues Purine nucleosides Purine 2'-deoxyribonucleosides Purine 2'-deoxyribonucleosides 1.63
CYTOSINE MSI1 Regular 0.963 112.0504 [M+H]+ 80 1.22 1677007 0.975 Cytosine 6-amino-1,2-dihydropyrimidin-2-one Cytosine HMDB0000630 HMDB C4H5N3O OPTASPLRGRRNAP-UHFFFAOYSA-N NC1=CC=NC(=O)N1 491 0.808 905 941 MONA Organic compounds Organoheterocyclic compounds Diazines Pyrimidines and pyrimidine derivatives Pyrimidones 0.67
TYROSINE MSI1 Regular 1.456 182.0812 [M+H]+ 20 1.468 42955056 0.96 L-Tyrosine (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid Tyrosine HMDB0000158 HMDB C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N N[C@@H](CC1=CC=C(O)C=C1)C(O)=O 985 0.936 988 995 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Tyrosine and derivatives 1.7
CARNITINE MSI1 Regular 0.643 162.1122 [M+H]+ 40 1.015 793992 0.985 Carnitine 288 PubChem C7H15NO3 PHIQHXFUZVPYII-UHFFFAOYSA-N C[N+](C)(C)CC(CC(=O)[O-])O 720 0.833 969 970 NIST17 MSMS NA NA NA NA NA 1.1
QUINOLIN-4-OL MSI1 Regular 3.325 146.0601 [M+H]+ 80 2.668 613973 0.762 quinolin-4-ol quinolin-4-ol CHEBI:15815 ChEBI C9H7NO PMZDQRJGMBOQBF-UHFFFAOYSA-N Oc1ccnc2ccccc12 891 0.831 938 961 NIST17 MSMS Organic compounds Organoheterocyclic compounds Quinolines and derivatives Quinolones and derivatives Hydroquinolones 4.35
HIPPURIC ACID MSI1 Regular 3.593 180.0648 [M+H]+ 20 0.172 897093 0.878 Hippuric acid 2-(phenylformamido)acetic acid Hippuric acid HMDB0000714 HMDB C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N OC(=O)CNC(=O)C1=CC=CC=C1 590 0.965 974 999 MONA Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Hippuric acids 3.67
2-AMINO-3-(1H-INDOL-3-YL)PROPANOIC ACID MSI1 Regular 2.92 205.0972 [M+H]+ 20 1.039 42769686 0.979 (±)-Tryptophan 2-amino-3-(1H-indol-3-yl)propanoic acid HMDB0030396 HMDB C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-N NC(CC1=CNC2=C1C=CC=C2)C(O)=O 965 0.903 969 970 NIST17 MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Indolyl carboxylic acids and derivatives 2.68
PYRIDOXAL MSI1 Regular 1.16 168.0652 [M+H]+ 20 0.323 3726642 0.996 Pyridoxal 3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde Pyridoxal HMDB0001545 HMDB C8H9NO3 RADKZDMFGJYCBB-UHFFFAOYSA-N CC1=NC=C(CO)C(C=O)=C1O 612 0.96 991 999 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyridine carboxaldehydes Pyridoxals and derivatives 1.23
PALMITELAIDIC ACID MSI1 Regular 10.205 255.2314 [M+H]+ 20 3.725 525019 0.429 Palmitelaidic acid (9E)-hexadec-9-enoic acid Palmitelaidic Acid HMDB0012328 HMDB C16H30O2 SECPZKHBENQXJG-BQYQJAHWSA-N CCCCCCC=CCCCCCCCC(O)=O 714 0.767 771 949 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 10.03
INDOLEACETIC ACID MSI1 Regular 5.108 176.0706 [M+H]+ 20 0.382 1641263 0.91 Indoleacetic acid 2-(1H-indol-3-yl)acetic acid Indoleacetic acid HMDB0000197 HMDB C10H9NO2 SEOVTRFCIGRIMH-UHFFFAOYSA-N OC(=O)CC1=CNC2=C1C=CC=C2 610 0.948 999 999 MONA Organic compounds Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Indole-3-acetic acid derivatives 4.68
3-METHYL-HEXANEDIOIC ACID MSI1 Regular 3.99 143.0699 [M+H-H2O]+ 20 2.741 725726 0.666 3-methyl-adipic acid 3-methyl-hexanedioic acid LMFA01170095 LipidMaps C7H12O4 SYEOWUNSTUDKGM-UHFFFAOYSA-N C(CC(CCC(O)=O)C)(O)=O 523 0.711 655 892 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 4.26
DIMETHYL ADIPATE MSI1 Regular 5.685 143.07 [M+H-CH4O]+ 20 2.695 2602219 0.807 Dimethyl adipate 1,6-dimethyl hexanedioate Dimethyl adipate HMDB0041606 HMDB C8H14O4 UDSFAEKRVUSQDD-UHFFFAOYSA-N COC(=O)CCCCC(=O)OC 586 0.789 710 891 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty acid methyl esters 5.68
INOSINE MSI1 InSource 1.79 269.1076 [M+H]+ 20 0.719 12463009 0.549 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 480 0.904 836 863 NIST17 MSMS Organic compounds Nucleosides, nucleotides, and analogues Purine nucleosides NA Purine nucleosides 1.57
CYTARABINE MSI1 Regular 0.966 244.0928 [M+H]+ 20 0 8103827 0.993 Cytarabine 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-2-one Cytarabine HMDB0015122 HMDB C9H13N3O5 UHDGCWIWMRVCDJ-CCXZUQQUSA-N NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O 595 0.689 979 999 NIST17 MSMS Organic compounds Nucleosides, nucleotides, and analogues Pyrimidine nucleosides NA Pyrimidine nucleosides 0.98
DEXAMETHASONE MSI1 InSource 7.445 178.0578 [M+H]+ 20 0.554 22525362 0.964 Dexamethasone (1R,2S,10S,11S,13R,14R,15S,17S)-1-fluoro-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyltetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadeca-3,6-dien-5-one Dexamethasone HMDB0015364 HMDB C22H29FO5 UREBDLICKHMUKA-CXSFZGCWSA-N [H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C 468 0.67 775 780 MONA Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Hydroxysteroids 21-hydroxysteroids 7.18
4-ACETAMIDOBUTANOIC ACID MSI1 InSource 1.833 146.0808 [M+H]+ 20 1.395 430305 0.655 4-Acetamidobutanoic acid 4-acetamidobutanoic acid 4-Acetamidobutanoic acid HMDB0003681 HMDB C6H11NO3 UZTFMUBKZQVKLK-UHFFFAOYSA-N CC(=O)NCCCC(O)=O 603 0.722 932 998 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Gamma amino acids and derivatives 1.7
11-DEOXYCORTISOL MSI1 Regular 7.803 347.2218 [M+H]+ 40 3.079 308398 0.728 Cortexolone (1S,2R,10R,11S,14R,15S)-14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one 11-deoxycortisol HMDB0000015 HMDB C21H30O4 WHBHBVVOGNECLV-OBQKJFGGSA-N [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C 692 0.785 825 919 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Hydroxysteroids 21-hydroxysteroids 7.73
GLUTAMIC ACID MSI1 InSource 0.605 148.0798 [M+H]+ 20 2.18 190045 0.578 L-Glutamic acid (2S)-2-aminopentanedioic acid Glutamic acid HMDB0000148 HMDB C5H9NO4 WHUUTDBJXJRKMK-VKHMYHEASA-N N[C@@H](CCC(O)=O)C(O)=O 536 0.688 727 838 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Glutamic acid and derivatives 0.69
TRIGONELLINE MSI1 Regular 0.651 138.0548 [M+H]+ 80 2.876 437465 0.947 Trigonelline 1-methylpyridin-1-ium-3-carboxylate Trigonelline HMDB0000875 HMDB C7H7NO2 WWNNZCOKKKDOPX-UHFFFAOYSA-N C[N+]1=CC=CC(=C1)C([O-])=O 899 0.853 935 974 NIST17 MSMS Organic compounds Alkaloids and derivatives NA NA Alkaloids and derivatives 1.2
2-(ACETYLAMMONIO)-4-METHYL-VALERATE MSI1 Regular 4.669 156.1015 [M+H-H2O]+ 20 2.264 120061 0.53 AC1NQZOF 2-(acetylammonio)-4-methyl-valerate 5231552 PubChem C8H15NO3 WXNXCEHXYPACJF-UHFFFAOYSA-N CC(C)CC(C(=O)[O-])[NH2+]C(=O)C 403 0.668 667 930 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Leucine and derivatives 1.62
2-AMINO-4-(2-AMINOPHENYL)-4-OXOBUTANOIC ACID MSI1 Regular 2.136 209.0918 [M+H]+ 20 2.515 1253056 0.837 kynurenine 2-amino-4-(2-aminophenyl)-4-oxobutanoic acid CHEBI:28683 ChEBI C10H12N2O3 YGPSJZOEDVAXAB-UHFFFAOYSA-N NC(CC(=O)c1ccccc1N)C(O)=O 958 0.871 959 989 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Alkyl-phenylketones 1.82
10-HYDROXYDECANOIC ACID MSI1 InSource 7.157 193.1587 [M+H-2H2O]+ 40 2.951 209481 0.86 10-hydroxy capric acid 10-hydroxy-decanoic acid 10-hydroxydecanoic acid LMFA01050033 LipidMaps C10H20O3 YJCJVMMDTBEITC-UHFFFAOYSA-N C(CC(O)=O)CCCCCCCO 632 0.657 673 963 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 7.06
D-GLUTAMINE MSI1 Regular 0.598 147.0761 [M+H]+ 20 1.005 3206374 0.952 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 916 0.944 985 989 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues D-alpha-amino acids 0.73
(1R,2S)-3-OXO-2-(2'Z-PENTENYL)-CYCLOPENTANEACETIC ACID MSI1 Regular 6.985 211.1328 [M+H]+ 40 2.991 201586 0.649 (3R,7S)-iso-jasmonic acid (1R,2S)-3-oxo-2-(2'Z-pentenyl)-cyclopentaneacetic acid LMFA02020003 LipidMaps C12H18O3 ZNJFBWYDHIGLCU-QKMQQOOLSA-N C(O)(=O)C[C@H]1CCC([C@H]1C/C=CCC)=O 552 0.705 761 902 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Jasmonic acids 6.91
4,4,7A-TRIMETHYL-3A,5,6,7-TETRAHYDRO-3H-INDENE-1-CARBOXYLIC ACID MSI2A Regular 8.504 209.1536 [M+H]+ 40 2.972 175896 0.604 4,4,7a-Trimethyl-3a,5,6,7-tetrahydro-3H-indene-1-carboxylic acid 4,4,7a-trimethyl-3a,5,6,7-tetrahydro-3H-indene-1-carboxylic acid 51136570 PubChem C13H20O2 ACQRUPZAAPLQQP-UHFFFAOYSA-N CC1(CCCC2(C1CC=C2C(=O)O)C)C 568 0.685 733 874 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acids Carboxylic acids 8.29
3-METHYLCYCLOPENTADECAN-1-ONE MSI2A InSource 10.754 267.2678 [M+H]+ 20 3.254 621736 0.808 3-Methylcyclopentadecanone 3-methylcyclopentadecan-1-one HMDB0034181 HMDB C16H30O ALHUZKCOMYUFRB-UHFFFAOYSA-N CC1CCCCCCCCCCCCC(=O)C1 809 0.725 848 981 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Cyclic ketones 10.46
3BETA-ALLOTETRAHYDROCORTISOL MSI2A InSource 7.532 203.062 [M+H-H2O]+ 40 3.231 156364 0.472 3b-Allotetrahydrocortisol 2-hydroxy-1-[(1S,2S,5S,7S,10S,11S,14R,15S,17S)-5,14,17-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadecan-14-yl]ethan-1-one 3beta-Allotetrahydrocortisol HMDB0000314 HMDB C21H34O5 AODPIQQILQLWGS-VSJLKEFSSA-N [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@@H](O)CC[C@]12C 783 0.703 830 967 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Hydroxysteroids 21-hydroxysteroids 7.1
5-PHENYLOXAZOLIDIN-2-ONE MSI2A Regular 3.409 146.06 [M+H-H2O]+ 40 2.833 159087 0.636 5-Phenyl-2-oxazolidinone 5-phenyloxazolidin-2-one 202193 PubChem C9H9NO2 ARILQDNHZGKJBK-UHFFFAOYSA-N C1C(OC(=O)N1)C2=CC=CC=C2 740 0.717 856 910 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Azolidines Oxazolidines Oxazolidinones 4.28
1-(P-TOLYL)CYCLOPROPANECARBOXYLIC ACID MSI2A Regular 7.262 177.091 [M+H]+ 40 2.435 144946 0.385 1-(p-Tolyl)cyclopropanecarboxylic acid 1-(p-tolyl)cyclopropanecarboxylic acid 98639 PubChem C11H12O2 AYUGAOYMYXSOKU-UHFFFAOYSA-N CC1=CC=C(C=C1)C2(CC2)C(=O)O 802 0.683 874 945 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Toluenes Toluenes 6.99
1-[4-(DIMETHYLAMINO)PHENYL]ETHANOL MSI2A Regular 5.343 136.0756 [M+H-C2H6]+ 40 2.166 730668 0.86 1-[4-(Dimethylamino)phenyl]ethanol 1-[4-(dimethylamino)phenyl]ethanol 220541 PubChem C10H15NO BANBVMGOUBOEHA-UHFFFAOYSA-N CC(C1=CC=C(C=C1)N(C)C)O 632 0.702 740 821 NIST20 HighRes MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines Tertiary amines 5.44
(2S)-6-AMINO-2-[(2S)-2-AMINO-4-CARBOXYBUTANAMIDO]HEXANOIC ACID MSI2A InSource 0.995 130.0497 [M+2H]2+ 40 2.346 551934 0.535 Glutamyllysine (2S)-6-amino-2-[(2S)-2-amino-4-carboxybutanamido]hexanoic acid HMDB0004207 HMDB C11H21N3O5 BBBXWRGITSUJPB-YUMQZZPRSA-N NCCCC[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(O)=O 450 0.743 848 938 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 0.86
3-HYDROXYQUINUCLIDINE-3-CARBONITRILE MSI2A InSource 1.406 123.0439 [M+H]+ 40 2.079 1469872 0.763 3-Hydroxyquinuclidine-3-carbonitrile 3-hydroxyquinuclidine-3-carbonitrile 297283 PubChem C8H12N2O BEDKJKABPPDZNB-UHFFFAOYSA-N C1CN2CCC1C(C2)(C#N)O 756 0.661 841 908 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Quinuclidines Quinuclidines 1.92
(2E)-1-(2,6,6-TRIMETHYLCYCLOHEX-1-EN-1-YL)BUT-2-EN-1-ONE MSI2A Regular 8.841 193.1583 [M+H]+ 20 2.76 2442676 0.945 4-(2,6,6-Trimethylcyclohex-1-enyl)but-2-en-4-one (2E)-1-(2,6,6-trimethylcyclohex-1-en-1-yl)but-2-en-1-one HMDB0032541 HMDB C13H20O BGTBFNDXYDYBEY-FNORWQNLSA-N CC=CC(=O)C1=C(C)CCCC1(C)C 878 0.869 898 923 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Enones 8.83
(6E)-2,6,10-TRIMETHYLDODECA-6,11-DIENE-2,3,10-TRIOL MSI2A Regular 9.019 203.1794 [M+H-3H2O]+ 40 3.248 422485 0.386 2,6,10-Trimethyldodeca-6,11-diene-2,3,10-triol (6E)-2,6,10-trimethyldodeca-6,11-diene-2,3,10-triol 14139796 PubChem C15H28O3 BGUYVWYUIXKRDO-XYOKQWHBSA-N C/C(=CCCC(C)(C=C)O)/CCC(C(C)(C)O)O 833 0.777 873 942 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids 8.18
4-METHOXY-N'-(2-PHENYLACETYL)BENZOHYDRAZIDE MSI2A InSource 7.626 163.039 [M+H]+ 40 2.856 368210 0.536 4-Methoxy-N'-(phenylacetyl)benzohydrazide 4-methoxy-N'-(2-phenylacetyl)benzohydrazide 695069 PubChem C16H16N2O3 BJVRKPCYZSFHDT-UHFFFAOYSA-N COC1=CC=C(C=C1)C(=O)NNC(=O)CC2=CC=CC=C2 705 0.657 776 915 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenylacetamides Phenylacetamides 7.02
(3R,9R)-1,7-DIAZATRICYCLO[7.3.0.03,7]DODECANE-2,8-QUINONE MSI2A Regular 3.125 195.1128 [M+H]+ 40 0.839 2300161 0.823 (3R,9R)-1,7-Diazatricyclo[7.3.0.03,7]dodecane-2,8-dione (3R,9R)-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-quinone 6932481 PubChem C10H14N2O2 BKASXWPLSXFART-HTQZYQBOSA-N C1C[C@@H]2C(=O)N3CCC[C@@H]3C(=O)N2C1 754 0.803 978 998 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 3.09
1-[(2R,4S,5R)-4-FLUORO-5-METHYLOL-TETRAHYDROFURAN-2-YL]PYRIMIDINE-2,4-QUINONE MSI2A Regular 1.771 113.0345 [M+H-C5H7FO2]+ 40 2.367 93664 0.782 2',3'-Dideoxy-3'-fluorouridine 1-[(2R,4S,5R)-4-fluoro-5-methylol-tetrahydrofuran-2-yl]pyrimidine-2,4-quinone 162450 PubChem C9H11FN2O4 BKIUEHLYJFLWPK-SHYZEUOFSA-N C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)CO)F 415 0.66 673 951 NIST20 HighRes MSMS Organic compounds Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Pyrimidine 2',3'-dideoxyribonucleosides 2.57
3-AMINO-2-METHYL-N-THIAZOL-2-YL-BENZAMIDE MSI2A InSource 4.271 209.1074 [M+H]+ 40 2.564 145855 0.534 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 780 0.665 857 927 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Aminobenzoic acids and derivatives 3.83
2-(2-METHYLCOUMARAN-5-YL)ACETIC ACID MSI2A InSource 5.294 236.1644 [M+H]+ 40 2.911 237729 0.947 (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 683 0.715 832 917 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Coumarans Coumarans 5.65
2-AZANIUMYL-3-(1-METHYL-1H-IMIDAZOL-4-YL)PROPANOATE MSI2A InSource 0.891 212.103 [M+H]+ 40 2.629 1462435 0.573 1-methylhistidine zwitterion 2-azaniumyl-3-(1-methyl-1H-imidazol-4-yl)propanoate CHEBI:133608 ChEBI C7H11N3O2 BRMWTNUJHUMWMS-UHFFFAOYSA-N [O-]C(=O)C([NH3+])CC=1N=CN(C1)C 951 0.88 957 985 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Histidine and derivatives 0.63
(3R)-3-[(5-CARBOXYPENTANOYL)OXY]-4-(TRIMETHYLAZANIUMYL)BUTANOATE MSI2A Regular 2.231 290.1602 [M+H]+ 40 1.626 784518 0.974 O-adipoyl-L-carnitine (3R)-3-[(5-carboxypentanoyl)oxy]-4-(trimethylazaniumyl)butanoate CHEBI:86507 ChEBI C13H23NO6 BSVHAXJKBCWVDA-SNVBAGLBSA-N C[N+](C)(C)C[C@@H](CC([O-])=O)OC(=O)CCCCC(O)=O 946 0.747 974 992 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Acyl carnitines 2.69
2-METHYLACRYLIC ACID [(1R,3R,4S,6S,8R,9R,10S,11S)-8-HYDROXY-7,13-DIKETO-9-METHACRYLOYLOXY-3,8-DIMETHYL-12-METHYLENE-5,14-DIOXATRICYCLO[9.3.0.04,6]TETRADECAN-10-YL] ESTER MSI2A Regular 7.869 231.1014 [M+H-C9H14O6]+ 40 3.11 339617 0.759 [(1R,3R,4S,6S,8R,9R,10S,11S)-8-Hydroxy-3,8-dimethyl-12-methylidene-9-(2-methylprop-2-enoyloxy)-7,13-dioxo-5,14-dioxatricyclo[9.3.0.04,6]tetradecan-10-yl] 2-methylprop-2-enoate 2-methylacrylic acid [(1R,3R,4S,6S,8R,9R,10S,11S)-8-hydroxy-7,13-diketo-9-methacryloyloxy-3,8-dimethyl-12-methylene-5,14-dioxatricyclo[9.3.0.04,6]tetradecan-10-yl] ester 24011663 PubChem C23H28O9 BWAZUXQZSXFTJK-VPTIGGDOSA-N C[C@@H]1C[C@@H]2[C@@H]([C@@H]([C@H]([C@@](C(=O)[C@@H]3[C@H]1O3)(C)O)OC(=O)C(=C)C)OC(=O)C(=C)C)C(=C)C(=O)O2 533 0.663 754 878 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene lactones Sesquiterpene lactones 8.06
3,4,5-TRIHYDROXYBENZOIC ACID [3,4,5-TRIHYDROXY-6-[3-(4-KETO-2,6,6-TRIMETHYL-CYCLOHEX-2-EN-1-YL)-1-METHYL-PROPOXY]TETRAHYDROPYRAN-2-YL]METHYL ESTER MSI2A Regular 7.758 211.1693 [M+H-C13H14O9]+ 20 3.362 853028 0.645 [3,4,5-Trihydroxy-6-[4-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)butan-2-yloxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate 3,4,5-trihydroxybenzoic acid [3,4,5-trihydroxy-6-[3-(4-keto-2,6,6-trimethyl-cyclohex-2-en-1-yl)-1-methyl-propoxy]tetrahydropyran-2-yl]methyl ester 51136595 PubChem C26H36O11 CBGLETFGTARBGG-UHFFFAOYSA-N CC1=CC(=O)CC(C1CCC(C)OC2C(C(C(C(O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O)(C)C 680 0.749 782 837 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides Fatty acyl glycosides of mono- and disaccharides 6.93
PHENACYL(TRIPHENYL)PHOSPHONIUM MSI2A InSource 7.33 340.1464 [Cat-C8H6]+ 40 3.058 1042177 0.98 (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 874 0.824 901 961 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenylphosphines and derivatives Phenylphosphines and derivatives 8.33
2-DIPHENYLPHOSPHORYL-N-ETHYL-ACETAMIDE MSI2A InSource 6.37 374.1518 [M+H]+ 40 2.529 4057509 1 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 926 0.831 937 944 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenylphosphines and derivatives Phenylphosphines and derivatives 7.11
PGD1 MSI2A InSource 7.965 237.1466 [M+H-H2O]+ 40 2.842 265696 0.42 Prostaglandin D1 7-[(1R,2R,5S)-5-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]heptanoic acid PGD1 HMDB0005102 HMDB C20H34O5 CIMMACURCPXICP-PNQRDDRVSA-N CCCCC[C@H](O)C=C[C@@H]1[C@@H](CCCCCCC(O)=O)[C@@H](O)CC1=O 589 0.682 657 965 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Eicosanoids Prostaglandins and related compounds 8.38
2-(1,2-DIHYDROXYETHYL)-3,4-DIHYDROXY-2H-FURAN-5-ONE MSI2A Regular 0.831 177.0394 [M+H]+ 20 1.809 32963775 0.966 DL-Ascorbic acid 2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one 54676860 PubChem C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N C(C(C1C(=C(C(=O)O1)O)O)O)O 967 0.89 978 989 MONA Organic compounds Organoheterocyclic compounds Dihydrofurans Furanones Butenolides 1.01
2-({1-[3-(TRIFLUOROMETHYL)PHENYL]PROPAN-2-YL}AMINO)ETHYL BENZOATE MSI2A InSource 7.123 243.1208 [M+H-C10H12F3N]+ 40 1.77 1934190 0.895 Benfluorex 2-({1-[3-(trifluoromethyl)phenyl]propan-2-yl}amino)ethyl benzoate DB09022 DrugBank C19H20F3NO2 CJAVTWRYCDNHSM-UHFFFAOYSA-N CC(CC1=CC(=CC=C1)C(F)(F)F)NCCOC(=O)C1=CC=CC=C1 861 0.733 901 915 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Benzoic acid esters 7.22
6-HYDROXY-2H-CHROMEN-2-ONE MSI2A InSource 5.106 194.0642 [M+H]+ 40 2.452 236784 0.515 6-hydroxy-2H-chromen-2-one 6-hydroxy-2H-chromen-2-one HMDB0140948 HMDB C9H6O3 CJIJXIFQYOPWTF-UHFFFAOYSA-N OC1=CC=C2OC(=O)C=CC2=C1 848 0.743 903 973 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins Hydroxycoumarins 4.78
4-AMINO-1-[(2S,4S,5R)-4-HYDROXY-5-METHYLOL-TETRAHYDROFURAN-2-YL]PYRIMIDIN-2-ONE MSI2A Regular 1.188 455.1886 [2M+H]+ 20 0.503 43664391 0.977 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 738 0.765 988 999 NIST17 MSMS Organic compounds Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2'-deoxyribonucleosides Pyrimidine 2'-deoxyribonucleosides 1.64
1,1-DIMETHYLPYRROLIDIN-1-IUM-2-CARBOXYLATE MSI2A Regular 0.689 144.1019 [M+H]+ 80 1.428 4894326 0.954 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 882 0.809 973 987 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Proline and derivatives 1.22
2-[2-(2-BUTOXYETHOXY)ETHOXY]ETHANOL MSI2A Regular 6.203 207.1591 [M+H]+ 20 2.851 842509 0.523 TRIETHYLENE GLYCOL MONOBUTYL ETHER 2-[2-(2-butoxyethoxy)ethoxy]ethanol 8923 PubChem C10H22O4 COBPKKZHLDDMTB-UHFFFAOYSA-N CCCCOCCOCCOCCO 594 0.731 755 991 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Ethers Polyethylene glycols 5.76
4-[(E)-5-HYDROXY-3-METHYLPENT-3-ENYL]-3,5,5-TRIMETHYL-1-CYCLOHEX-2-ENONE MSI2A Regular 9.148 219.1744 [M+H-H2O]+ 40 2.879 211953 0.566 4-[(E)-5-hydroxy-3-methylpent-3-enyl]-3,5,5-trimethylcyclohex-2-en-1-one 4-[(E)-5-hydroxy-3-methylpent-3-enyl]-3,5,5-trimethyl-1-cyclohex-2-enone 45359455 PubChem C15H24O2 COCUNEQOWXLCIK-YRNVUSSQSA-N CC1=CC(=O)CC(C1CC/C(=C/CO)/C)(C)C 782 0.744 853 935 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids 8.53
(1AS,2S,6AS,7S,7AR)-3,3,6A,7A-TETRAMETHYL-7-METHYLOL-2,2A,4,5,6,7-HEXAHYDRO-1AH-NAPHTHO[2,3-B]OXIREN-2-OL MSI2A Regular 7.515 237.1847 [M+H-H2O]+ 20 3.478 791502 0.487 (1As,2S,6aS,7S,7aR)-7-(hydroxymethyl)-3,3,6a,7a-tetramethyl-2,2a,4,5,6,7-hexahydro-1aH-naphtho[2,3-b]oxiren-2-ol (1aS,2S,6aS,7S,7aR)-3,3,6a,7a-tetramethyl-7-methylol-2,2a,4,5,6,7-hexahydro-1aH-naphtho[2,3-b]oxiren-2-ol 11172836 PubChem C15H26O3 CQPOKEOPVJGEOP-UBSNVAGSSA-N C[C@]12CCCC(C1[C@@H]([C@H]3[C@@]([C@@H]2CO)(O3)C)O)(C)C 584 0.703 688 767 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Oxepanes Oxepanes 6.95
CAR(8:0) MSI2A Regular 6.131 288.2173 [M+H]+ 40 1.413 378221 0.986 L-Octanoylcarnitine (3R)-3-(octanoyloxy)-4-(trimethylazaniumyl)butanoate CAR(8:0) HMDB0000791 HMDB C15H29NO4 CXTATJFJDMJMIY-CYBMUJFWSA-N CCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C 545 0.686 919 983 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Acyl carnitines 5.84
8-ISOPROPYL-4,11-DIMETHYL-5,12-DIOXATRICYCLO[9.1.0.04,6]DODECAN-7-OL MSI2A Regular 7.559 237.1844 [M+H-H2O]+ 20 3.676 878705 0.68 4,11-Dimethyl-8-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-7-ol 8-isopropyl-4,11-dimethyl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-7-ol 45359817 PubChem C15H26O3 CZZAIHWBOUXBPS-UHFFFAOYSA-N CC(C)C1CCC2(C(O2)CCC3(C(C1O)O3)C)C 727 0.79 788 838 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Germacrane sesquiterpenoids 7.44
5-ETHENYL-3,4-DIHYDRO-1H-PYRANO[3,4-C]PYRIDIN-1-ONE MSI2A Regular 3.202 146.06 [M+H-CH2O]+ 80 2.526 238925 0.877 gentianine 5-ethenyl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-1-one CHEBI:28981 ChEBI C10H9NO2 DFNZYFAJQPLJFI-UHFFFAOYSA-N C=Cc1cncc2C(=O)OCCc12 642 0.698 822 915 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyranopyridines NA Pyranopyridines 3.55
(E)-7-[(5S,6R)-5-[(E,3S)-3-HYDROXYOCT-1-ENYL]-2-OXABICYCLO[2.2.1]HEPTAN-6-YL]HEPT-5-ENOIC ACID MSI2A InSource 9.195 319.2262 [M+H-H2O]+ 40 3.059 113128 0.779 5-trans U-44069 (E)-7-[(5S,6R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-6-yl]hept-5-enoic acid 91746438 PubChem C21H34O4 DJKDIKIDYDXHDD-YTQMDITASA-N CCCCC[C@@H](/C=C/[C@@H]1[C@H](C2CC1CO2)C/C=C/CCCC(=O)O)O 665 0.66 762 890 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Eicosanoids Prostaglandins and related compounds 8.62
DIBUTYL PHTHALATE MSI2A Regular 9.421 279.159 [M+H]+ 40 2.491 511882 0.426 Dibutyl phthalate 1,2-dibutyl benzene-1,2-dicarboxylate Dibutyl phthalate HMDB0033244 HMDB C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC 669 0.671 750 982 MONA Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Benzoic acid esters 8.81
N-THIOCARBAMOYLBENZAMIDE MSI2A Regular 2.532 122.0595 [M+H-CHNS]+ 20 1.208 193783 0.835 Benzoylthiourea N-thiocarbamoylbenzamide 2735473 PubChem C8H8N2OS DQMWMUMCNOJLSI-UHFFFAOYSA-N C1=CC=C(C=C1)C(=O)NC(=S)N 644 0.844 878 999 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Benzoic acids and derivatives 3.47
1-[(2R,5R)-5-(HYDROXYMETHYL)-3,4-BIS(OXIDANYL)OXOLAN-2-YL]PYRIMIDINE-2,4-DIONE MSI2A Regular 1.443 267.0585 [M+Na]+ 20 0.667 2210625 0.968 1-((2r,5r)-3,4-Dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-1h-pyrimidine-2,4-dione 1-[(2R,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]pyrimidine-2,4-dione 45356795 PubChem C9H12N2O6 DRTQHJPVMGBUCF-AYZDMWBASA-N C1=CN(C(=O)NC1=O)[C@H]2C(C([C@H](O2)CO)O)O 754 0.996 999 999 NIST17 MSMS Organic compounds Nucleosides, nucleotides, and analogues Pyrimidine nucleosides NA Pyrimidine nucleosides 1.71
(2S)-2-[[(2R)-5-KETOPROLYL]AMINO]-3-METHYL-BUTYRIC ACID MSI2A Regular 3.127 229.1177 [M+H]+ 20 2.345 234244 0.305 (2S)-3-Methyl-2-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]butanoic acid (2S)-2-[[(2R)-5-ketoprolyl]amino]-3-methyl-butyric acid 28191825 PubChem C10H16N2O4 DTSWLLBBGHRXQH-SVRRBLITSA-N CC(C)[C@@H](C(=O)O)NC(=O)[C@H]1CCC(=O)N1 555 0.739 723 906 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Peptides 2.68
2-PROP-2-YNYLOCTANOIC ACID MSI2A InSource 8.035 183.1012 [M+H]+ 20 3.442 388060 0.432 2-Hexyl-4-pentynoic Acid 2-prop-2-ynyloctanoic acid 175664 PubChem C11H18O2 DUQSBRQHALCSLC-UHFFFAOYSA-N CCCCCCC(CC#C)C(=O)O 501 0.687 633 816 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 8.26
METHYL (9Z,12Z,15Z)-OCTADECA-9,12,15-TRIENOATE MSI2A Regular 10.098 261.2213 [M+H-CH4O]+ 40 3.496 544063 0.704 methyl linolenate methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate CHEBI:133634 ChEBI C19H32O2 DVWSXZIHSUZZKJ-YSTUJMKBSA-N CC/C=CC/C=CC/C=CCCCCCCCC(=O)OC 686 0.663 726 880 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives 10.27
(1R,4AR)-6-HYDROXY-7-ISOPROPYL-1,4A-DIMETHYL-2,3,4,4B,5,6,10,10A-OCTAHYDROPHENANTHRENE-1-CARBOXYLIC ACID MSI2A Regular 9.162 301.216 [M+H-H2O]+ 40 3.297 155103 0.401 (1R,4Ar)-6-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid (1R,4aR)-6-hydroxy-7-isopropyl-1,4a-dimethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid 51136293 PubChem C20H30O3 DYNISIGUMYFVJW-BKXYZSJASA-N CC(C)C1=CC2=CCC3[C@@](C2CC1O)(CCC[C@@]3(C)C(=O)O)C 513 0.651 687 855 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids 8.94
ATRACTYLENOLIDE III MSI2A Regular 8.191 249.1475 [M+H]+ 40 3.211 228466 0.322 Atractylenolide III CHEBI:69958 ChEBI C15H20O3 FBMORZZOJSDNRQ-GLQYFDAESA-N [H][C@@]12CC3=C(C)C(=O)O[C@@]3(O)C[C@@]1(C)CCCC2=C 751 0.691 788 939 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene lactones Eudesmanolides, secoeudesmanolides, and derivatives 7.42
(1R,3R,4R,4AS,8AS)-4-HYDROXY-3,4A,8,8-TETRAMETHYL-4-[2-(5-OXO-2,5-DIHYDROFURAN-3-YL)ETHYL]DECAHYDRONAPHTHALEN-1-YL ACETATE MSI2A Regular 9.718 319.2258 [M+H-C2H4O2]+ 40 3.095 129631 0.9 vitexilactone (1R,3R,4R,4aS,8aS)-4-hydroxy-3,4a,8,8-tetramethyl-4-[2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]decahydronaphthalen-1-yl acetate CHEBI:91267 ChEBI C22H34O5 FBWWXAGANVJTLU-HEXLTJKYSA-N C(CC1=CC(OC1)=O)[C@]2([C@@H](C[C@H]([C@]3(C(CCC[C@@]32C)(C)C)[H])OC(=O)C)C)O 434 0.684 716 830 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene lactones Diterpene lactones 9.01
HYPOXANTHINE MSI2A Regular 1.252 137.0457 [M+H]+ 80 1.794 13306263 0.963 Hypoxanthine 7H-purin-6-ol Hypoxanthine HMDB0000157 HMDB C5H4N4O FDGQSTZJBFJUBT-UHFFFAOYSA-N OC1=NC=NC2=C1NC=N2 955 0.856 958 975 NIST17 MSMS Organic compounds Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Hypoxanthines 1.19
(2E)-3-[(4S,7R,7AR)-3,7-DIMETHYL-2,4,5,6,7,7A-HEXAHYDRO-1H-INDEN-4-YL]-2-METHYLPROP-2-ENOIC ACID MSI2A Regular 7.35 217.1587 [M+H-H2O]+ 40 3.16 672095 0.6 valerenic acid (2E)-3-[(4S,7R,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid CHEBI:9921 ChEBI C15H22O2 FEBNTWHYQKGEIQ-SUKRRCERSA-N [H][C@]12CCC(C)=C1[C@@H](CC[C@H]2C)C=C(/C)C(O)=O 875 0.844 914 951 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids 8.26
1,2-DIHYDROXYHEPTADEC-16-YN-4-YL ACETATE MSI2A Regular 9.265 309.2424 [M+H-H2O]+ 40 2.833 1167233 0.873 Avocadyne 4-acetate 1,2-dihydroxyheptadec-16-yn-4-yl acetate HMDB0031049 HMDB C19H34O4 FHGZOCAZNHYWAL-UHFFFAOYSA-N CC(=O)OC(CCCCCCCCCCCC#C)CC(O)CO 868 0.723 880 936 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty alcohols Long-chain fatty alcohols 10.11
(Z)-2-METHYLBUT-2-ENOIC ACID [4,5-DIHYDROXY-2-[(4-HYDROXY-7-ISOPROPYL-1,4A-DIMETHYL-2,3,4,5,8,8A-HEXAHYDRONAPHTHALEN-1-YL)OXY]-6-METHYL-TETRAHYDROPYRAN-3-YL] ESTER MSI2A InSource 9.075 255.1778 [M+Na]+ 40 3.123 428250 0.678 [4,5-Dihydroxy-2-[(4-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,8,8a-hexahydronaphthalen-1-yl)oxy]-6-methyloxan-3-yl] (Z)-2-methylbut-2-enoate (Z)-2-methylbut-2-enoic acid [4,5-dihydroxy-2-[(4-hydroxy-7-isopropyl-1,4a-dimethyl-2,3,4,5,8,8a-hexahydronaphthalen-1-yl)oxy]-6-methyl-tetrahydropyran-3-yl] ester 45783104 PubChem C26H42O7 FHKILVGZXHQHED-NVNXTCNLSA-N C/C=C(/C)C(=O)OC1C(C(C(OC1OC2(CCC(C3(C2CC(=CC3)C(C)C)C)O)C)C)O)O 841 0.787 862 976 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene glycosides Terpene glycosides 9.16
1,2-DIETHYL BENZENE-1,2-DICARBOXYLATE MSI2A InSource 7.446 223.0946 [M+H]+ 20 0.574 26952364 0.979 Diethyl phthalic acid 1,2-diethyl benzene-1,2-dicarboxylate HMDB0094660 HMDB C12H14O4 FLKPEMZONWLCSK-UHFFFAOYSA-N CCOC(=O)C1=CC=CC=C1C(=O)OCC 578 0.792 951 957 MONA Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Benzoic acid esters 7.36
(6R)-2-AMINO-6-[(1R,2S)-1,2-DIHYDROXYPROPYL]-3,4,5,6,7,8-HEXAHYDROPTERIDIN-4-ONE MSI2A Regular 0.998 166.0722 [M+H-C3H8O2]+ 40 3.348 233795 0.712 L-erythro-tetrahydrobiopterin (6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-3,4,5,6,7,8-hexahydropteridin-4-one HMDB0059658 HMDB C9H15N5O3 FNKQXYHWGSIFBK-RPDRRWSUSA-N [H][C@@]1(CNC2=C(N1)C(=O)NC(N)=N2)[C@@H](O)[C@H](C)O 387 0.715 618 875 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pteridines and derivatives Pterins and derivatives Biopterins and derivatives 1.67
11-DEHYDROCORTICOSTERONE MSI2A Regular 7.064 345.2061 [M+H]+ 40 3.302 318284 0.922 11-dehydrocorticosterone 11-Dehydrocorticosterone CHEBI:78600 ChEBI C21H28O4 FUFLCEKSBBHCMO-KJQYFISQSA-N C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO 504 0.697 745 808 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Hydroxysteroids 21-hydroxysteroids 7.44
ETHYL (2E,4E,7S)-3,7,11-TRIMETHYLDODECA-2,4-DIENOATE MSI2A Regular 9.913 267.2311 [M+H]+ 20 3.332 341379 0.305 (S)-hydroprene ethyl (2E,4E,7S)-3,7,11-trimethyldodeca-2,4-dienoate CHEBI:32110 ChEBI C17H30O2 FYQGBXGJFWXIPP-OJROSNHMSA-N CCOC(=O)C=C(C)C=CC[C@@H](C)CCCC(C)C 324 0.704 645 811 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids 10.38
4-(1-HYDROXY-1-METHYL-ETHYL)-1,6-DIMETHYL-DECALIN-1,5-DIOL MSI2A InSource 8.053 253.1621 [M+H-2H2O]+ 20 3.113 2599185 0.775 8-(2-Hydroxypropan-2-yl)-2,5-dimethyl-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalene-1,5-diol 4-(1-hydroxy-1-methyl-ethyl)-1,6-dimethyl-decalin-1,5-diol 85196090 PubChem C15H28O3 GCABARKLIDPDND-UHFFFAOYSA-N CC1CCC2C(C1O)C(CCC2(C)O)C(C)(C)O 728 0.682 805 908 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids 7.09
(E)-4-KETOPENT-2-ENOIC ACID METHYL ESTER MSI2A InSource 1.777 129.065 [M+H]+ 20 2.715 520089 0.343 Acetylacrylic Acid Methyl Ester (E)-4-ketopent-2-enoic acid methyl ester 5363720 PubChem C6H8O3 GLVNZYODMKSEPS-ONEGZZNKSA-N CC(=O)/C=C/C(=O)OC 283 0.702 508 816 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty acid esters 2.18
9-HYDROXY-7-ISOPROPYL-1,4A-DIMETHYL-2,3,4,9,10,10A-HEXAHYDROPHENANTHRENE-1-CARBOXYLIC ACID MSI2A Regular 9.66 299.2001 [M+H-H2O]+ 40 3.54 350768 0.373 9-Hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid 9-hydroxy-7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid 10448477 PubChem C20H28O3 GPFVBJYXFRIOFB-UHFFFAOYSA-N CC(C)C1=CC2=C(C=C1)C3(CCCC(C3CC2O)(C)C(=O)O)C 685 0.785 814 916 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids 8.92
N-(2,6-DIMETHYLPHENYL)-4-METHOXY-BENZAMIDE MSI2A InSource 7.457 164.0422 [M+H-C8H11N]+ 40 2.817 2496771 0.84 N-(2,6-Dimethylphenyl)-4-methoxybenzamide N-(2,6-dimethylphenyl)-4-methoxy-benzamide 178983 PubChem C16H17NO2 GPQWVHPHWNPAGJ-UHFFFAOYSA-N CC1=C(C(=CC=C1)C)NC(=O)C2=CC=C(C=C2)OC 744 0.66 770 799 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Anilides Aromatic anilides 8.22
1-(4-AMINOPHENYL)ETHANONE MSI2A InSource 2.968 152.1069 [M+H]+ 40 3.044 145863 0.435 4'-Aminoacetophenone 1-(4-aminophenyl)ethanone 7468 PubChem C8H9NO GPRYKVSEZCQIHD-UHFFFAOYSA-N CC(=O)C1=CC=C(C=C1)N 689 0.695 770 960 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Alkyl-phenylketones 3.26
8-HYDROXY-8-(3-OCTYLOXIRAN-2-YL)CAPRYLIC ACID MSI2A Regular 8.583 297.2417 [M+H-H2O]+ 20 3.358 448752 0.603 8-Hydroxy-9,10-epoxystearic acid 8-hydroxy-8-(3-octyloxiran-2-yl)caprylic acid 53851542 PubChem C18H34O4 GQEOLYBERRZZCE-UHFFFAOYSA-N CCCCCCCCC1C(O1)C(CCCCCCC(=O)O)O 480 0.742 742 807 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives 9.56
(3R,5S,8R,9R,10S,13S,14S,17S)-17-ETHYL-13-METHYL-2,3,4,5,6,7,8,9,10,11,12,14,15,16-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHRENE-3,17-DIOL MSI2A InSource 8.88 253.162 [M+H-H2O]+ 40 3.183 217800 0.449 UNII-41JO2BDJ1M (3R,5S,8R,9R,10S,13S,14S,17S)-17-ethyl-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol 247306 PubChem C20H34O2 GUBNWXDDDXQJOQ-GAXNORQESA-N CC[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@H]3CC[C@H](C4)O)C)O 779 0.73 807 942 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Pregnane steroids Gluco/mineralocorticoids, progestogins and derivatives 8.92
4-[2-[(1R,4AS,5R,8AS)-6-HYDROXY-5,8A-DIMETHYL-2-METHYLENE-5-METHYLOL-DECALIN-1-YL]ETHYL]-2H-FURAN-5-ONE MSI2A Regular 9.329 317.2102 [M+H-H2O]+ 40 2.843 117554 0.703 4-[2-[(1R,4As,5R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one 4-[2-[(1R,4aS,5R,8aS)-6-hydroxy-5,8a-dimethyl-2-methylene-5-methylol-decalin-1-yl]ethyl]-2H-furan-5-one 23757051 PubChem C20H30O4 GVRNTWSGBWPJGS-YVKFZJNCSA-N C[C@@]12CCC([C@@]([C@H]1CCC(=C)[C@H]2CCC3=CCOC3=O)(C)CO)O 576 0.683 761 853 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene lactones Diterpene lactones 8.56
(5S,6R,7E,9E,11Z,14Z)-6-[[2-[(4-AMINO-4-CARBOXY-BUTANOYL)AMINO]-3-(CARBOXYMETHYLAMINO)-3-KETO-PROPYL]THIO]-5-HYDROXY-EICOSA-7,9,11,14-TETRAENOIC ACID MSI2A InSource 6.61 219.0475 [M+Na]+ 40 2.661 378273 0.503 leukotriene C4 (5S,6R,7E,9E,11Z,14Z)-6-[[2-[(4-amino-4-carboxy-butanoyl)amino]-3-(carboxymethylamino)-3-keto-propyl]thio]-5-hydroxy-eicosa-7,9,11,14-tetraenoic acid 5283121 PubChem C30H47N3O9S GWNVDXQDILPJIG-SWOVEEFNSA-N CCCCC/C=CC/C=CC=CC=C[C@H]([C@H](CCCC(=O)O)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N 846 0.689 862 910 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Oligopeptides 6.71
(2E,6E,10Z)-12-HYDROXY-6-METHYL-10-METHYLOL-2-(4-METHYLPENT-3-ENYL)DODECA-2,6,10-TRIENOIC ACID MSI2A Regular 9.303 319.2263 [M+H-H2O]+ 40 3.363 287512 0.841 (2E,6E,10Z)-12-hydroxy-10-(hydroxymethyl)-6-methyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid (2E,6E,10Z)-12-hydroxy-6-methyl-10-methylol-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid 23872020 PubChem C20H32O4 GWVCYAYKRPLWGK-AAMZJHKISA-N CC(=CCC/C(=CCC/C(=C/CC/C(=C/CO)/CO)/C)/C(=O)O)C 762 0.773 831 916 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Acyclic diterpenoids 9.39
QUINOLIN-5-OL MSI2A InSource 3.174 292.9938 [M+H]+ 40 2.329 234750 0.886 quinolin-5-ol quinolin-5-ol CHEBI:48993 ChEBI C9H7NO GYESAYHWISMZOK-UHFFFAOYSA-N Oc1cccc2ncccc12 521 0.742 559 814 NIST17 MSMS Organic compounds Organoheterocyclic compounds Quinolines and derivatives NA Quinolines and derivatives 3.87
2-[4-(AMINOMETHYL)PHENYL]ACETIC ACID MSI2A InSource 2.125 208.1333 [M+H-NH3]+ 40 2.906 557991 0.881 4-Aminomethylphenylacetic acid 2-[4-(aminomethyl)phenyl]acetic acid 1514144 PubChem C9H11NO2 HAAUVXXFRQXTTQ-UHFFFAOYSA-N C1=CC(=CC=C1CC(=O)O)CN 819 0.733 859 960 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenylmethylamines Phenylmethylamines 2.25
4-HYDROXY-L-GLUTAMIC ACID MSI2A Regular 0.816 146.0443 [M+H-H2O]+ 20 2.274 393028 0.396 4-hydroxy-L-glutamic acid 4-hydroxy-L-glutamic acid CHEBI:32811 ChEBI C5H9NO5 HBDWQSHEVMSFGY-SCQFTWEKSA-N N[C@@H](CC(O)C(O)=O)C(O)=O 418 0.656 653 772 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Glutamic acid and derivatives 0.66
2,4-DITERT-BUTYL-6-[(DIMETHYLAMINO)METHYL]PHENOL MSI2A Regular 6.605 264.2322 [M+H]+ 40 3.508 2257914 0.961 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 858 0.779 894 933 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenylpropanes Phenylpropanes 6.92
2,2,4,4,6,6,8,8-OCTAMETHYL-1,3,5,7,2,4,6,8-TETRAOXATETRASILOCANE MSI2A Regular 9.629 297.0826 [M+H]+ 40 3.333 10631296 0.491 octamethylcyclotetrasiloxane 2,2,4,4,6,6,8,8-octamethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocane CHEBI:25640 ChEBI C8H24O4Si4 HMMGMWAXVFQUOA-UHFFFAOYSA-N C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1 698 0.715 783 899 NIST17 MSMS Organic compounds Organometallic compounds Organometalloid compounds Organosilicon compounds Organoheterosilanes 8.68
TRIS(2-CHLOROETHYL) PHOSPHATE MSI2A Regular 6.412 286.958 [M+H+2i]+ 20 2.853 458866 0.715 Tris(2-chloroethyl) phosphate tris(2-chloroethyl) phosphate 8295 PubChem C6H12Cl3O4P HQUQLFOMPYWACS-UHFFFAOYSA-N C(CCl)OP(=O)(OCCCl)OCCCl 818 0.847 851 990 NIST17 MSMS Organic compounds Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Trialkyl phosphates 6.68
2,2,4,4,6,6-HEXAMETHYL-1,3,5,2,4,6-TRIOXATRISILINANE MSI2A Regular 8.084 223.0638 [M+H]+ 80 3.666 2285564 0.722 HEXAMETHYLCYCLOTRISILOXANE 2,2,4,4,6,6-hexamethyl-1,3,5,2,4,6-trioxatrisilinane 10914 PubChem C6H18O3Si3 HTDJPCNNEPUOOQ-UHFFFAOYSA-N C[Si]1(O[Si](O[Si](O1)(C)C)(C)C)C 766 0.792 848 925 NIST17 MSMS Organic compounds Organometallic compounds Organometalloid compounds Organosilicon compounds Organoheterosilanes 7.97
N-ACETYLASPARAGINE MSI2A InSource 0.835 175.0753 [M+H]+ 20 2.656 285437 0.434 N-Acetylasparagine (2S)-3-carbamoyl-2-acetamidopropanoic acid N-Acetylasparagine HMDB0006028 HMDB C6H10N2O4 HXFOXFJUNFFYMO-BYPYZUCNSA-N CC(=O)N[C@@H](CC(N)=O)C(O)=O 282 0.682 555 811 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Asparagine and derivatives 0.88
2-(1-HYDROXY-1-METHYL-ETHYL)-4A,8-DIMETHYL-DECALIN-1,5-DIOL MSI2A InSource 8.176 253.1618 [M+H-H2O]+ 20 3.321 3420973 0.796 6-(2-Hydroxypropan-2-yl)-4,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene-1,5-diol 2-(1-hydroxy-1-methyl-ethyl)-4a,8-dimethyl-decalin-1,5-diol 76187279 PubChem C15H28O3 ICCKZPGSLVPVEM-UHFFFAOYSA-N CC1CCC(C2(C1C(C(CC2)C(C)(C)O)O)C)O 762 0.775 811 904 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids 7.22
CAR(4:0(3ME)) MSI2A Regular 3.258 246.17 [M+H]+ 40 1.056 924622 0.983 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 592 0.803 944 997 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Acyl carnitines 3.25
HEXAETHYLENE GLYCOL MSI2A InSource 4.192 344.2284 [M+H]+ 20 1.667 4331831 0.986 PEG.6 3,6,9,12,15-pentaoxaheptadecane-1,17-diol Hexaethylene glycol HMDB0061822 HMDB C12H26O7 IIRDTKBZINWQAW-UHFFFAOYSA-N OCCOCCOCCOCCOCCOCCO 718 0.777 789 976 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Ethers Polyethylene glycols 4.23
(3AR,5AS,9AS,9BR)-3A,6,6,9A-TETRAMETHYL-1,4,5,5A,7,8,9,9B-OCTAHYDROBENZO[E]BENZOFURAN-2-ONE MSI2A Regular 9.095 251.2 [M+H]+ 20 3.367 385408 0.616 Sclareolide (3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e]benzofuran-2-one 929262 PubChem C16H26O2 IMKJGXCIJJXALX-SHUKQUCYSA-N C[C@]12CCCC([C@@H]1CC[C@@]3([C@@H]2CC(=O)O3)C)(C)C 506 0.773 656 883 NIST17 MSMS Organic compounds Organoheterocyclic compounds Naphthofurans NA Naphthofurans 8.72
8-(3-OCTYLOXIRAN-2-YL)OCTANOIC ACID MSI2A Regular 9.962 281.2468 [M+H-H2O]+ 20 3.596 3116168 0.525 9,10-epoxyoctadecanoic acid 8-(3-octyloxiran-2-yl)octanoic acid HMDB0061650 HMDB C18H34O3 IMYZYCNQZDBZBQ-UHFFFAOYSA-N CCCCCCCCC1OC1CCCCCCCC(O)=O 701 0.71 742 935 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives 9.95
THYMIDINE MSI2A Regular 2.391 265.0793 [M+Na]+ 20 0.857 1540982 0.981 Thymidine 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione Thymidine HMDB0000273 HMDB C10H14N2O5 IQFYYKKMVGJFEH-XLPZGREQSA-N CC1=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O 703 0.968 983 999 NIST17 MSMS Organic compounds Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2'-deoxyribonucleosides Pyrimidine 2'-deoxyribonucleosides 2.44
(Z)-LIGUSTILIDE MSI2A Regular 7.394 191.1067 [M+H]+ 40 2.769 228682 0.522 (Z)-ligustilide CHEBI:68232 ChEBI C12H14O2 IQVQXVFMNOFTMU-FLIBITNWSA-N CCCC=C1OC(=O)C2=C/1CCC=C2 639 0.677 791 859 NIST17 MSMS Organic compounds Organoheterocyclic compounds Isobenzofurans NA Isobenzofurans 7.45
BENZYL BUTYL PHTHALATE MSI2A Regular 9.345 313.1437 [M+H]+ 20 0.797 5340723 0.948 Butylbenzyl phthalate Benzyl butyl phthalate CHEBI:34595 ChEBI C19H20O4 IRIAEXORFWYRCZ-UHFFFAOYSA-N CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1 772 0.881 960 976 MONA Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Benzoic acid esters 8.47
6-ACETOXY-5-BENZOYLOXY-7-METHYL-1-(3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL)OXY-1,4A,5,6,7,7A-HEXAHYDROCYCLOPENTA[C]PYRAN-4-CARBOXYLIC ACID MSI2A InSource 4.215 224.1282 [M+H-H2O]+ 40 2.311 194964 0.705 6-Acetyloxy-5-benzoyloxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid 6-acetoxy-5-benzoyloxy-7-methyl-1-(3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl)oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid 45360244 PubChem C25H30O13 IRSUXHBCTWMHAK-UHFFFAOYSA-N CC1C2C(C(C1OC(=O)C)OC(=O)C3=CC=CC=C3)C(=COC2OC4C(C(C(C(O4)CO)O)O)O)C(=O)O 760 0.71 849 936 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene glycosides Iridoid O-glycosides 5.02
(5S,8R,9S,10S,13S,14S)-10,13-DIMETHYL-1,4,5,6,7,8,9,11,12,14,15,16-DODECAHYDROCYCLOPENTA[A]PHENANTHREN-17-ONE MSI2A InSource 8.778 251.1465 [M+H]+ 40 3.572 472382 0.56 5a-Androst-2-en-17-one (5S,8R,9S,10S,13S,14S)-10,13-dimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one 101928 PubChem C19H28O ISJVDMWNISUFRJ-HKQXQEGQSA-N C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC[C@@H]4[C@@]3(CC=CC4)C 830 0.75 837 935 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Androstane steroids 9.53
2,2,4,4,6,6,8,8,10,10,12,12-DODECAMETHYL-1,3,5,7,9,11-HEXAOXA-2,4,6,8,10,12-HEXASILACYCLODODECANE MSI2A InSource 10.05 445.1188 [M+NH4]+ 20 2.164 475698 1 DODECAMETHYLCYCLOHEXASILOXANE 2,2,4,4,6,6,8,8,10,10,12,12-dodecamethyl-1,3,5,7,9,11-hexaoxa-2,4,6,8,10,12-hexasilacyclododecane 10911 PubChem C12H36O6Si6 IUMSDRXLFWAGNT-UHFFFAOYSA-N C[Si]1(O[Si](O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)(C)C)C 845 0.749 900 950 NIST17 MSMS Organic compounds Organometallic compounds Organometalloid compounds Organosilicon compounds Organoheterosilanes 9.47
(2S)-4-AMINO-2-HYDROXY-BUTYRIC ACID MSI2A Regular 0.678 103.0386 [M+H-NH3]+ 20 1.698 292466 0.927 (S)-(-)-4-Amino-2-hydroxybutyric acid (2S)-4-amino-2-hydroxy-butyric acid 2733929 PubChem C4H9NO3 IVUOMFWNDGNLBJ-VKHMYHEASA-N C(CN)[C@@H](C(=O)O)O 428 0.683 821 944 NIST20 HighRes MSMS NA NA NA NA NA 0.69
3,3-DIMETHYL-2-PYRROLIDONE MSI2A Regular 3.424 227.1752 [2M+H]+ 20 0.127 2961181 0.993 3,3-Dimethyl-2-pyrrolidinone 3,3-dimethyl-2-pyrrolidone 5114908 PubChem C6H11NO IYZVTTRRGCJXGK-UHFFFAOYSA-N CC1(CCNC1=O)C 594 0.849 979 999 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyrrolidines Pyrrolidones Pyrrolidine-2-ones 2.48
METHYL 9Z-HEXADECENOATE MSI2A Regular 9.842 269.2472 [M+H]+ 20 3.735 1274125 0.562 Methyl 9Z-hexadecenoate Methyl 9Z-hexadecenoate LMFA07010501 LipidMaps C17H32O2 IZFGRAGOVZCUFB-HJWRWDBZSA-N O=C(OC)CCCCCCC/C=CCCCCCC 631 0.704 712 894 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty acid methyl esters 9.89
ETHYL 3-PHENYLPROPANOATE MSI2A InSource 6.249 224.128 [M+H]+ 40 2.168 173915 0.727 Ethyl 3-phenylpropanoate ethyl 3-phenylpropanoate HMDB0040411 HMDB C11H14O2 JAGZUIGGHGTFHO-UHFFFAOYSA-N CCOC(=O)CCC1=CC=CC=C1 804 0.714 851 955 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty acid esters 6.45
2,4-DIHYDROXYHEPTADEC-16-YN-1-YL ACETATE MSI2A Regular 9.701 267.2309 [M+H-C2H4O2]+ 20 3.804 755927 0.409 Avocadyne 1-acetate 2,4-dihydroxyheptadec-16-yn-1-yl acetate HMDB0031048 HMDB C19H34O4 JAKAZHIACKJNNB-UHFFFAOYSA-N CC(=O)OCC(O)CC(O)CCCCCCCCCCCC#C 622 0.682 719 842 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty alcohols Long-chain fatty alcohols 10.17
(E)-3-PHENYLACRYLIC ACID [(1R,2R,3S,4R,6E,10S)-2-HYDROXY-3-ISOPROPYL-6,10-DIMETHYL-11-OXABICYCLO[8.1.0]UNDEC-6-EN-4-YL] ESTER MSI2A Regular 9.485 219.1744 [M+H-C9H10O3]+ 40 2.921 226833 0.58 [(1R,2R,3S,4R,6E,10S)-2-Hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] (E)-3-phenylprop-2-enoate (E)-3-phenylacrylic acid [(1R,2R,3S,4R,6E,10S)-2-hydroxy-3-isopropyl-6,10-dimethyl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] ester 24039336 PubChem C24H32O4 JBAYXBWJNDAHDZ-DXAOZSIRSA-N C/C/1=CCC[C@]2([C@H](O2)[C@@H]([C@@H]([C@@H](C1)OC(=O)/C=C/C3=CC=CC=C3)C(C)C)O)C 768 0.741 853 906 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Germacrane sesquiterpenoids 9.14
GAMMA-GLUTAMYLGLUTAMINE MSI2A Regular 0.694 276.1183 [M+H]+ 20 1.962 276448 0.919 N2-gamma-Glutamylglutamine (2S)-2-[(4S)-4-amino-4-carboxybutanamido]-4-carbamoylbutanoic acid Gamma-Glutamylglutamine HMDB0011738 HMDB C10H17N3O6 JBFYFLXEJFQWMU-WDSKDSINSA-N N[C@@H](CCC(=O)N[C@@H](CCC(N)=O)C(O)=O)C(O)=O 689 0.732 847 923 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 0.76
(2R,3S,4S,5S,6R)-2-[7-HYDROXY-4-[(Z)-5-HYDROXY-3-METHYL-PENT-3-ENYL]-4A,8,8-TRIMETHYL-3-METHYLENE-DECALIN-2-YL]OXY-6-METHYLOL-TETRAHYDROPYRAN-3,4,5-TRIOL MSI2A InSource 7.789 223.1691 [M+NH4]+ 40 3.553 863040 0.391 (2R,3S,4S,5S,6R)-2-[[7-Hydroxy-4-[(Z)-5-hydroxy-3-methylpent-3-enyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (2R,3S,4S,5S,6R)-2-[7-hydroxy-4-[(Z)-5-hydroxy-3-methyl-pent-3-enyl]-4a,8,8-trimethyl-3-methylene-decalin-2-yl]oxy-6-methylol-tetrahydropyran-3,4,5-triol 56776254 PubChem C26H44O8 JECOCDKQCZSANH-RFKAOMIISA-N C/C(=C/CO)/CCC1C(=C)C(CC2C1(CCC(C2(C)C)O)C)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 722 0.698 740 931 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpene glycosides 7.67
17ALPHA-HYDROXYPREGNENOLONE MSI2A InSource 7.696 267.1415 [M+H]+ 40 3.631 342451 0.549 17a-Hydroxypregnenolone 1-[(1S,2R,5S,10R,11S,14R,15S)-5,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadec-7-en-14-yl]ethan-1-one 17alpha-hydroxypregnenolone HMDB0000363 HMDB C21H32O3 JERGUCIJOXJXHF-TVWVXWENSA-N [H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C 621 0.65 712 934 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Pregnane steroids Gluco/mineralocorticoids, progestogins and derivatives 8.17
(6Z,9Z,12Z)-OCTADECA-6,9,12-TRIENOIC ACID METHYL ESTER MSI2A Regular 10.315 261.2213 [M+H-CH4O]+ 40 3.122 209613 0.663 Methyl gamma-linolenate (6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid methyl ester 6439889 PubChem C19H32O2 JFRWATCOFCPIBM-JPFHKJGASA-N CCCCC/C=CC/C=CC/C=CCCCCC(=O)OC 736 0.747 834 882 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives 10.24
2-(METHYLTHIO)-1-PHENYL-ETHANONE MSI2A InSource 5.407 178.1226 [M+H-CH4S]+ 40 1.355 535345 0.86 2-(Methylsulfanyl)-1-phenylethan-1-one 2-(methylthio)-1-phenyl-ethanone 220651 PubChem C9H10OS JFYSSGJLQCEDFN-UHFFFAOYSA-N CSCC(=O)C1=CC=CC=C1 676 0.68 981 996 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Ketones 6.18
N,N-DIBENZYLACETAMIDE MSI2A Regular 8.05 240.1383 [M+H]+ 40 0.774 566544 0.842 N,N-Dibenzylacetamide N,N-dibenzylacetamide 82657 PubChem C16H17NO JJGMIJNIKHHXHK-UHFFFAOYSA-N CC(=O)N(CC1=CC=CC=C1)CC2=CC=CC=C2 223 0.687 953 978 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzene and substituted derivatives 7.11
3-ETHENYL-3,4A,7,7,10A-PENTAMETHYL-2,5,6,6A,8,9,10,10B-OCTAHYDRO-1H-BENZO[F]CHROMEN-8-OL MSI2A InSource 8.309 251.1623 [M+H-H2O]+ 40 3.29 265193 0.455 3-Ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-ol 3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-ol 13970285 PubChem C20H34O2 JJZSRKRSWWPWCJ-UHFFFAOYSA-N CC1(C2CCC3(C(C2(CCC1O)C)CCC(O3)(C)C=C)C)C 864 0.787 877 947 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids 9.11
NICOTINAMIDE RIBOSIDE MSI2A Regular 1.313 123.0551 [Cat-C5H8O4]+ 80 1.755 21292150 0.955 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 860 0.841 968 983 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Glycosylamines 1.18
PENTAETHYLENE GLYCOL MSI2A Regular 3.341 239.1488 [M+H]+ 20 1.44 1408338 0.777 PEG.5 3,6,9,12-tetraoxatetradecane-1,14-diol Pentaethylene glycol CHEBI:39631 ChEBI C10H22O6 JLFNLZLINWHATN-UHFFFAOYSA-N OCCOCCOCCOCCOCCO 899 0.765 943 968 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Ethers Polyethylene glycols 3.8
(2Z,4E)-5-(1-HYDROXY-2,6,6-TRIMETHYL-4-OXOCYCLOHEX-2-EN-1-YL)-3-METHYLPENTA-2,4-DIENOIC ACID MSI2A InSource 7.468 191.1642 [M+H]+ 40 2.826 189706 0.425 2-cis-abscisic acid (2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid CHEBI:22152 ChEBI C15H20O4 JLIDBLDQVAYHNE-LXGGSRJLSA-N CC(C=CC1(O)C(C)=CC(=O)CC1(C)C)=CC(O)=O 758 0.689 811 940 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Abscisic acids and derivatives 7.35
14-HYDROXY-TETRADECANOIC ACID MSI2A InSource 8.268 227.1619 [M+H-2H2O]+ 20 3.408 294612 0.445 omega-hydroxy myristic acid 14-hydroxy-tetradecanoic acid LMFA01050044 LipidMaps C14H28O3 JOSXCARTDOQGLV-UHFFFAOYSA-N C(CC(O)=O)CCCCCCCCCCCO 617 0.693 724 899 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 8.89
~{N}-METHYLOLNICOTINAMIDE MSI2A InSource 1.302 124.0584 [M+H-CH2O]+ 40 2.783 156754 0.62 N-(Hydroxymethyl)nicotinamide ~{N}-methylolnicotinamide 77116 PubChem C7H8N2O2 JRFKIOFLCXKVOT-UHFFFAOYSA-N C1=CC(=CN=C1)C(=O)NCO 657 0.661 746 832 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyridinecarboxylic acids and derivatives Nicotinamides 1.7
N-ACETYLORNITHINE MSI2A Regular 0.726 175.1075 [M+H]+ 20 1.679 1061264 0.818 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 677 0.774 812 845 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N-acyl-L-alpha-amino acids 0.7
2-HYDROXY-5'-KETO-1',4,4'A-TRIMETHYL-4-VINYL-SPIRO[CYCLOPENTANE-1,6'-DECALIN]-1'-CARBOXYLIC ACID MSI2A InSource 9.299 275.2004 [M+H]+ 40 3.158 143090 0.505 4'-Ethenyl-2'-hydroxy-1,4',4a-trimethyl-5-oxospiro[2,3,4,7,8,8a-hexahydronaphthalene-6,1'-cyclopentane]-1-carboxylic acid 2-hydroxy-5'-keto-1',4,4'a-trimethyl-4-vinyl-spiro[cyclopentane-1,6'-decalin]-1'-carboxylic acid 57509504 PubChem C20H30O4 JSXYBZIRJXMIMK-UHFFFAOYSA-N CC12CCCC(C1CCC3(C2=O)CC(CC3O)(C)C=C)(C)C(=O)O 663 0.66 743 886 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Alcohols and polyols Cyclic alcohols and derivatives 8.39
4-(PHENYLAMINO)PHENOL MSI2A Regular 6.443 186.0913 [M+H]+ 40 2.314 573412 0.824 4-Hydroxydiphenylamine 4-(phenylamino)phenol HMDB0032597 HMDB C12H11NO JTTMYKSFKOOQLP-UHFFFAOYSA-N OC1=CC=C(NC2=CC=CC=C2)C=C1 850 0.778 912 997 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Aniline and substituted anilines Aniline and substituted anilines 6.38
(9Z,12Z)-OCTADECA-9,12-DIEN-1-OL MSI2A Regular 10.33 267.268 [M+H]+ 20 3.435 3083876 0.515 (9Z,12Z)-octadecadien-1-ol (9Z,12Z)-octadeca-9,12-dien-1-ol LMFA05000557 LipidMaps C18H34O JXNPEDYJTDQORS-HZJYTTRNSA-N C(C/C=CC/C=CCCCCC)CCCCCCO 755 0.67 785 966 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty alcohols Long-chain fatty alcohols 10.88
BENZOIC ACID [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,9,12-TRIACETOXY-1,15-DIHYDROXY-11-KETO-10,14,17,17-TETRAMETHYL-6-OXATETRACYCLO[11.3.1.03,10.04,7]HEPTADEC-13-EN-2-YL] ESTER MSI2A InSource 6.09 219.0571 [M+Na]+ 40 1.998 995795 0.893 7-O-Acetylbaccatin III benzoic acid [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,9,12-triacetoxy-1,15-dihydroxy-11-keto-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] ester 15450031 PubChem C33H40O12 JYOYPBLJRSNZKR-UVDWMJHKSA-N CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C 837 0.732 875 926 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Taxanes and derivatives 6.6
(4S,5R,6R,7S,8R)-4,6,7,8,9-PENTAHYDROXY-5-[(1-HYDROXYETHYLIDENE)AMINO]-2-OXONONANOIC ACID MSI2A Regular 0.664 310.1133 [M+H]+ 20 3.336 472803 0.93 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 821 0.843 852 989 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Sugar acids and derivatives 0.92
5-DIPHENYLPHOSPHORYLVALERIC ACID MSI2A InSource 7.112 398.188 [M+H]+ 40 2.797 288665 1 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 764 0.725 823 925 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenylphosphines and derivatives Phenylphosphines and derivatives 7.77
[4-(DIMETHYLAMINO)-2-METHYL-PHENYL]PHOSPHINIC ACID MSI2A Regular 3.518 136.112 [M+H-HPO2]+ 40 2.835 540189 0.392 [4-(Dimethylamino)-2-methylphenyl]phosphinic acid [4-(dimethylamino)-2-methyl-phenyl]phosphinic acid 68468 PubChem C9H14NO2P KISUENOXDRDPHR-UHFFFAOYSA-N CC1=C(C=CC(=C1)N(C)C)P(=O)O 642 0.686 863 936 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Toluenes Aminotoluenes 4.48
11-HYDROXY-UNDECANOIC ACID MSI2A InSource 8.197 185.1146 [M+H-H2O]+ 20 3.016 643982 0.706 omega-hydroxy hendecanoic acid 11-hydroxy-undecanoic acid LMFA01050035 LipidMaps C11H22O3 KNRCBASNXNXUQQ-UHFFFAOYSA-N C(CC(O)=O)CCCCCCCCO 544 0.687 629 900 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 7.59
(1R,6S,11AS,13S,14AR)-1,13-DIHYDROXY-6-METHYL-1H,4H,6H,7H,8H,9H,11AH,12H,13H,14H,14AH-CYCLOPENTA[F]OXACYCLOTRIDECAN-4-ONE MSI2A Regular 8.274 217.1587 [M+H-CH4O3]+ 40 3.153 392067 0.529 Brefeldin A (1R,6S,11aS,13S,14aR)-1,13-dihydroxy-6-methyl-1H,4H,6H,7H,8H,9H,11aH,12H,13H,14H,14aH-cyclopenta[f]oxacyclotridecan-4-one DB07348 DrugBank C16H24O4 KQNZDYYTLMIZCT-KQPMLPITSA-N [H][C@]1(O)C[C@@]2([H])C=CCCC[C@]([H])(C)OC(=O)C=C[C@@]([H])(O)[C@]2([H])C1 748 0.763 849 918 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Macrolides and analogues NA Macrolides and analogues 7.4
GAMMA-LINOLENOYL-EA MSI2A Regular 10.064 261.2213 [M+H-C2H7NO]+ 40 3.575 315888 0.648 Anandamide (18:3, n-6) N-(6Z,9Z,12Z-octadecatrienoyl)-ethanolamine gamma-linolenoyl-EA LMFA08040003 LipidMaps C20H35NO2 KRDUNUMTOBLEPM-QNEBEIHSSA-N C(=CCCCCC(NCCO)=O)C/C=CC/C=CCCCCC 606 0.658 672 829 NIST17 MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines N-acylethanolamines 10.34
2,6-DITERT-BUTYL-4-(MORPHOLINOMETHYL)PHENOL MSI2A Regular 6.609 219.1743 [M+H-C4H9NO]+ 40 3.083 1089090 0.771 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 816 0.812 885 925 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenylpropanes Phenylpropanes 6.85
GLABRIDIN MSI2A Regular 7.018 189.091 [M+H-C8H8O2]+ 40 3.146 300383 0.766 Glabridin LMPK12080012 LipidMaps C20H20O4 LBQIJVLKGVZRIW-ZDUSSCGKSA-N C12=CC=C3C(=C1C=CC(O2)(C)C)OC[C@](C3)(C4=CC=C(C=C4O)O)[H] 597 0.7 796 880 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Isoflavonoids Pyranoisoflavonoids Pyranoisoflavonoids 7.62
21-DEOXYCORTISOL MSI2A Regular 7.571 347.2219 [M+H]+ 40 3.335 234039 0.941 21-Deoxycortisol 11beta,17alpha-dihydroxypregn-4-ene-3,20-dione 21-Deoxycortisol LMST02030195 LipidMaps C21H30O4 LCZBQMKVFQNSJR-UJPCIWJBSA-N [C@]12([C@]([C@H](C[C@]3([C@]1(CC[C@@]3(C(C)=O)O)[H])C)O)([C@@]4(C(CC2)=CC(CC4)=O)C)[H])[H] 572 0.684 739 882 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Pregnane steroids Gluco/mineralocorticoids, progestogins and derivatives 7.21
URIC ACID MSI2A Regular 1.089 169.0355 [M+H]+ 40 1.908 1745970 0.953 Uric acid 2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione Uric acid HMDB0000289 HMDB C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N O=C1NC2=C(N1)C(=O)NC(=O)N2 866 0.852 942 963 NIST17 MSMS Organic compounds Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Xanthines 1.31
N-ACETYL-BETA-ALANINE MSI2A Regular 1.279 114.0547 [M+H-H2O]+ 20 1.109 4055696 0.93 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 610 0.74 973 999 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acids Carboxylic acids 1.43
2-DIPHENYLPHOSPHORYLHYDROQUINONE MSI2A InSource 7.012 299.1195 [M+H-C6H6O2]+ 40 2.997 239277 0.787 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 696 0.718 814 910 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenylphosphines and derivatives Phenylphosphines and derivatives 7.94
L-HISTIDYL-L-PROLINE MSI2A InSource 1.497 235.119 [M+H]+ 40 2.68 114645 0.318 His-Pro L-histidyl-L-proline CHEBI:74055 ChEBI C11H16N4O3 LNCFUHAPNTYMJB-IUCAKERBSA-N N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(O)=O 712 0.655 778 959 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 1.21
[(1S)-5-METHYL-1-(4-METHYLPENT-3-ENYL)-2-OXABICYCLO[2.2.2]OCTAN-4-YL]METHANOL MSI2A InSource 8.169 253.1619 [M+H]+ 20 3.222 7172636 0.816 [(1S)-5-Methyl-1-(4-methylpent-3-enyl)-2-oxabicyclo[2.2.2]octan-4-yl]methanol [(1S)-5-methyl-1-(4-methylpent-3-enyl)-2-oxabicyclo[2.2.2]octan-4-yl]methanol 16395956 PubChem C15H26O2 LQPMZMFZFJEKHJ-NRXISQOPSA-N CC1C[C@@]2(CCC1(CO2)CO)CCC=C(C)C 773 0.723 760 850 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Oxanes Oxanes 8.56
(3R)-3-[(2-METHYLPROPANOYL)OXY]-4-(TRIMETHYLAZANIUMYL)BUTANOATE MSI2A Regular 2.443 232.1542 [M+H]+ 40 1.029 1629996 0.989 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 624 0.784 938 980 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Acyl carnitines 2.76
XANTHINE MSI2A Regular 1.412 153.0405 [M+H]+ 80 1.32 5763790 0.977 Xanthine 2,3,6,7-tetrahydro-1H-purine-2,6-dione Xanthine HMDB0000292 HMDB C5H4N4O2 LRFVTYWOQMYALW-UHFFFAOYSA-N O=C1NC2=C(NC=N2)C(=O)N1 951 0.839 973 973 NIST17 MSMS Organic compounds Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Xanthines 1.2
4-AMINO-1-[(2S,4S,5R)-4-HYDROXY-5-METHYLOL-TETRAHYDROFURAN-2-YL]-5-METHYL-PYRIMIDIN-2-ONE MSI2A Regular 1.517 264.0952 [M+Na]+ 20 1.119 328551 0.984 1-(2-Deoxy-alpha-D-ribofuranosyl)-4-amino-5-methylpyrimidine-2(1H)-one 4-amino-1-[(2S,4S,5R)-4-hydroxy-5-methylol-tetrahydrofuran-2-yl]-5-methyl-pyrimidin-2-one 25076543 PubChem C10H15N3O4 LUCHPKXVUGJYGU-RNJXMRFFSA-N CC1=CN(C(=O)N=C1N)[C@@H]2C[C@@H]([C@H](O2)CO)O 453 0.69 913 989 NIST17 MSMS Organic compounds Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2'-deoxyribonucleosides Pyrimidine 2'-deoxyribonucleosides 2.06
9-OXOODE MSI2A InSource 9.631 295.2253 [M+H]+ 20 3.256 534573 0.759 9-OxoODE (10E,12Z)-9-oxooctadeca-10,12-dienoic acid 9-OxoODE HMDB0004669 HMDB C18H30O3 LUZSWWYKKLTDHU-ZJHFMPGASA-N CCCCCC=C/C=C/C(=O)CCCCCCCC(O)=O 564 0.768 726 870 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives 10.14
(1S,2R,10R,11S,14R,15S)-14-HYDROXY-14-[(1S)-1-HYDROXYETHYL]-2,15-DIMETHYLTETRACYCLO[8.7.0.0^{2,7}.0^{11,15}]HEPTADEC-6-EN-5-ONE MSI2A InSource 7.76 361.2374 [M+H]+ 40 3.099 270817 0.768 17alpha,20alpha-Dihydroxypregn-4-en-3-one (1S,2R,10R,11S,14R,15S)-14-hydroxy-14-[(1S)-1-hydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one HMDB0011653 HMDB C21H32O3 MASCESDECGBIBB-HNXXTFFGSA-N [H][C@@]12CC[C@](O)([C@H](C)O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C 857 0.75 877 945 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Pregnane steroids Gluco/mineralocorticoids, progestogins and derivatives 8.46
2-(2-BUTOXYETHOXY)ACETIC ACID MSI2A Regular 5.763 177.1121 [M+H]+ 20 0.871 3974938 0.973 (2-Butoxyethoxy)acetic Acid 2-(2-butoxyethoxy)acetic acid 106312 PubChem C8H16O4 MCORDGVZLPBVJB-UHFFFAOYSA-N CCCCOCCOCC(=O)O 763 0.677 973 996 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acids Carboxylic acids 5.52
N-(1-ADAMANTYL)-1-AMYL-INDOLE-3-CARBOXAMIDE MSI2A InSource 8.587 279.2319 [M+H-C14H18N2O]+ 40 2.886 118788 0.601 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 689 0.661 729 953 NIST17 MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Indolecarboxylic acids and derivatives Indolecarboxamides and derivatives 8.59
(9R,10S)-9,10,16-TRIHYDROXYPALMITIC ACID MSI2A InSource 8.787 269.2097 [M+H-2H2O]+ 20 3.742 2689758 0.565 Aleuritic acid (9R,10S)-9,10,16-trihydroxypalmitic acid 222178 PubChem C16H32O5 MEHUJCGAYMDLEL-CABCVRRESA-N C(CCC[C@H]([C@H](CCCCCCO)O)O)CCCC(=O)O 730 0.713 737 875 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 7.83
ACTARIT MSI2A InSource 4.23 209.1074 [M+H-CH2O2]+ 80 1.954 2967082 0.793 Actarit CHEBI:31173 ChEBI C10H11NO3 MROJXXOCABQVEF-UHFFFAOYSA-N CC(=O)NC1=CC=C(C=C1)CC(=O)O 914 0.804 934 957 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives NA Benzene and substituted derivatives 3.83
5.ALPHA.-PREGNAN-3.ALPHA.,17-DIOL-20-ONE 3-SULFATE MSI2A InSource 8.52 251.1624 [M+H]+ 40 3.339 315012 0.504 5.alpha.-Pregnan-3.alpha.,17-diol-20-one 3-sulfate NIST:1284628 NIST MS C21H34O6S MSAPJYZRJQHMSM-JRRMKBMNSA-N CC([C@@]1(O)CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])C[C@H](OS(=O)(O)=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)=O 862 0.805 875 964 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Sulfated steroids Sulfated steroids 8.29
2-(7-KETO-6-METHYL-OCTYL)-2H-FURAN-5-ONE MSI2A InSource 7.169 214.1799 [M+H-CO]+ 20 3.115 1960737 0.88 5-(6-Methyl-7-oxooctyl)furan-2(5H)-one 2-(7-keto-6-methyl-octyl)-2H-furan-5-one 11075054 PubChem C13H20O3 MSOHKYKACHEERC-UHFFFAOYSA-N CC(CCCCCC1C=CC(=O)O1)C(=O)C 761 0.768 819 892 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Dihydrofurans Furanones Butenolides 7.78
7-ISOPROPYL-9-KETO-1,4A-DIMETHYL-3,4,10,10A-TETRAHYDRO-2H-PHENANTHRENE-1-CARBOXYLIC ACID MSI2A Regular 9.431 315.1954 [M+H]+ 40 3.444 1960879 0.944 1,4a-Dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid 7-isopropyl-9-keto-1,4a-dimethyl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid 10018535 PubChem C20H26O3 MSWJSDLNPCSSNW-UHFFFAOYSA-N CC(C)C1=CC2=C(C=C1)C3(CCCC(C3CC2=O)(C)C(=O)O)C 885 0.855 918 940 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids 8.97
3-METHYL-1-PHENYL-PENT-1-YN-3-OL MSI2A InSource 7.839 205.1044 [M+H-H2O]+ 40 2.806 1027842 0.972 3-Methyl-1-phenyl-1-pentyn-3-ol 3-methyl-1-phenyl-pent-1-yn-3-ol 102729 PubChem C12H14O MTBIBEIZKLZPIM-UHFFFAOYSA-N CCC(C)(C#CC1=CC=CC=C1)O 545 0.656 694 973 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives NA Benzene and substituted derivatives 7.62
(1R,4AS,10AR)-7-(1-HYDROXY-1-METHYL-ETHYL)-9-KETO-1,4A-DIMETHYL-3,4,10,10A-TETRAHYDRO-2H-PHENANTHRENE-1-CARBOXYLIC ACID MSI2A Regular 7.978 313.1795 [M+H-H2O]+ 40 3.318 687275 0.653 15-Hydroxy-7-oxodehydroabietic acid (1R,4aS,10aR)-7-(1-hydroxy-1-methyl-ethyl)-9-keto-1,4a-dimethyl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid 14017925 PubChem C20H26O4 MXPXAZNVQUWDFH-NSISKUIASA-N C[C@]12CCC[C@@]([C@@H]1CC(=O)C3=C2C=CC(=C3)C(C)(C)O)(C)C(=O)O 851 0.811 884 926 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids 8.07
2-[(2-PHENOXYACETYL)AMINO]ACETIC ACID MSI2A InSource 3.76 194.1176 [M+H]+ 40 2.594 214564 0.79 N-(Phenoxyacetyl)glycine 2-[(2-phenoxyacetyl)amino]acetic acid 300109 PubChem C10H11NO4 MYTAKEVMLYCYIE-UHFFFAOYSA-N C1=CC=C(C=C1)OCC(=O)NCC(=O)O 821 0.703 879 975 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 3.52
DECAHYDRO-2-NAPHTHALENECARBOXYLIC ACID MSI2A Regular 8.327 183.1376 [M+H]+ 20 3.267 243161 0.385 Decahydro-2-naphthoic acid Decahydro-2-naphthalenecarboxylic acid CHEBI:34667 ChEBI C11H18O2 MYVFQFVSXKPBEM-UHFFFAOYSA-N OC(=O)C1CCC2CCCCC2C1 262 0.663 472 684 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acids Carboxylic acids 7.35
3-[(E)-PROP-1-ENYL]GLUTARIC ACID MSI2A Regular 5.162 155.0699 [M+H-H2O]+ 20 3.098 947276 0.586 3-[(E)-Prop-1-enyl]pentanedioic acid 3-[(E)-prop-1-enyl]glutaric acid 71480945 PubChem C8H12O4 MZNNPGRTALKBID-NSCUHMNNSA-N C/C=C/C(CC(=O)O)CC(=O)O 473 0.69 594 865 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 4.52
(6S)-2-METHYL-6-(4-METHYLPHENYL)HEPT-2-EN-4-ONE MSI2A InSource 9.256 349.2349 [M+H]+ 40 2.052 2075731 0.777 (+)-(S)-ar-turmerone (6S)-2-methyl-6-(4-methylphenyl)hept-2-en-4-one CHEBI:70159 ChEBI C15H20O NAAJVHHFAXWBOK-ZDUSSCGKSA-N C[C@@H](CC(=O)C=C(C)C)c1ccc(C)cc1 924 0.838 951 975 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids 9.16
L-GAMMA-GLUTAMYL-S-[(5S,6R,7E,9E,11Z,14Z)-5-HYDROXY-1-METHOXY-1-OXOICOSA-7,9,11,14-TETRAEN-6-YL]-L-CYSTEINYLGLYCINE MSI2A InSource 7.668 217.1052 [M+Na]+ 40 3.163 208734 0.567 leukotriene C4 methyl ester L-gamma-glutamyl-S-[(5S,6R,7E,9E,11Z,14Z)-5-hydroxy-1-methoxy-1-oxoicosa-7,9,11,14-tetraen-6-yl]-L-cysteinylglycine CHEBI:138115 ChEBI C31H49N3O9S NEICPYXCIYSWOH-UYCXAPQFSA-N C(/C=CCCCCC)C=C/C=C/C=C/[C@H]([C@@H](O)CCCC(=O)OC)SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(NCC(=O)O)=O 798 0.667 796 942 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Oligopeptides 7.05
O-SEMIDINE MSI2A InSource 6.377 213.1018 [M+H]+ 40 2.38 7163493 0.975 2-Aminodiphenylamine o-semidine 68297 PubChem C12H12N2 NFCPRRWCTNLGSN-UHFFFAOYSA-N C1=CC=C(C=C1)NC2=CC=CC=C2N 806 0.809 866 910 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Aniline and substituted anilines Aniline and substituted anilines 5.39
(1R,4S,5S,6R,9R)-5,6-DIHYDROXY-4,11,11-TRIMETHYL-8-METHYLENE-BICYCLO[7.2.0]UNDECAN-3-ONE MSI2A Regular 7.452 253.1785 [M+H]+ 20 3.83 832063 0.604 Walleminone (1R,4S,5S,6R,9R)-5,6-dihydroxy-4,11,11-trimethyl-8-methylene-bicyclo[7.2.0]undecan-3-one 15431312 PubChem C15H24O3 NGQXJSTYWWTPOG-VGYDOTAVSA-N C[C@H]1[C@@H]([C@@H](CC(=C)[C@@H]2CC([C@@H]2CC1=O)(C)C)O)O 665 0.77 754 820 MONA Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids 7.09
DIMETHYL PHTHALATE MSI2A InSource 6.105 195.0993 [M+H]+ 20 3.183 679409 0.431 Dimethyl phthalate CHEBI:4609 ChEBI C10H10O4 NIQCNGHVCWTJSM-UHFFFAOYSA-N COC(=O)c1ccccc1C(=O)OC 498 0.763 563 696 MONA Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Benzoic acid esters 5.93
3-[4-[2-[4-[2,3-BIS(OXIDANYL)PROPOXY]PHENYL]PROPAN-2-YL]PHENOXY]PROPANE-1,2-DIOL MSI2A Regular 7.058 394.2231 [M+NH4]+ 20 0.252 10230704 0.957 Bisphenol A bis(2,3-dihydroxypropyl) ether 3-[4-[2-[4-[2,3-bis(oxidanyl)propoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol 110678 PubChem C21H28O6 NISVZEWKUNUGQQ-UHFFFAOYSA-N CC(C)(C1=CC=C(C=C1)OCC(CO)O)C2=CC=C(C=C2)OCC(CO)O 753 0.913 976 977 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Diphenylmethanes Diphenylmethanes 6.28
(Z)-2-OCTYLPENT-2-ENEDIOIC ACID MSI2A Regular 8.549 225.1483 [M+H-H2O]+ 20 3.3 3367720 0.847 (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 688 0.731 729 796 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 8.31
MCULE-6080310100 MSI2A InSource 8.257 273.1468 [M+H-C2H4O2]+ 40 3.133 328319 0.805 MCULE-6080310100 45360158 PubChem C26H38O8 NLLJGJGLOHFJMI-FDPZVKDNSA-N CC(C)C(=O)O[C@H]1[C@@H]([C@@]2([C@H](CCC[C@]23CO3)[C@@]4([C@]1(OC5(CC4)CC(=O)OC5)C)C)C)OC(=O)C 808 0.749 854 892 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Naphthopyrans Naphthopyrans 8.96
4-(BROMOMETHYL)BENZOIC ACID METHYL ESTER MSI2A InSource 6.502 222.1126 [M+H]+ 40 2.693 323644 0.903 Methyl 4-(bromomethyl)benzoate 4-(bromomethyl)benzoic acid methyl ester 256687 PubChem C9H9BrO2 NLWBJPPMPLPZIE-UHFFFAOYSA-N COC(=O)C1=CC=C(C=C1)CBr 747 0.704 848 938 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Benzoic acid esters 6.42
3-DIPHENYLPHOSPHORYLPROPIONIC ACID MSI2A Regular 6.241 275.0833 [M+H]+ 40 2.72 862495 0.8 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 699 0.657 795 824 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenylphosphines and derivatives Phenylphosphines and derivatives 7.12
(9E,11Z)-8-HYDROXYOCTADECA-9,11-DIENOIC ACID MSI2A Regular 9.591 279.2318 [M+H-H2O]+ 40 3.225 1674476 0.6 (9E,11Z)-8-Hydroxyoctadeca-9,11-dienoic acid (9E,11Z)-8-hydroxyoctadeca-9,11-dienoic acid 45359531 PubChem C18H32O3 NTYHQKJCCYNCMG-LMEHAKNHSA-N CCCCCC/C=CC=CC(CCCCCCC(=O)O)O 557 0.664 675 914 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives 10.15
5BETA-DIHYDROTESTOSTERONE MSI2A InSource 8.389 203.0526 [2M+H]+ 40 3.208 237014 0.428 5b-Dihydrotestosterone (1S,2S,7R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadecan-5-one 5beta-Dihydrotestosterone HMDB0006770 HMDB C19H30O2 NVKAWKQGWWIWPM-MISPCMORSA-N [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])CC(=O)CC[C@]12C 776 0.691 820 939 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Androgens and derivatives 8.8
(3R)-3-[(4-CARBOXYBUTANOYL)OXY]-4-(TRIMETHYLAZANIUMYL)BUTANOATE MSI2A Regular 1.64 276.1442 [M+H]+ 40 1.967 273943 0.975 Glutarylcarnitine (3R)-3-[(4-carboxybutanoyl)oxy]-4-(trimethylazaniumyl)butanoate HMDB0013130 HMDB C12H21NO6 NXJAXUYOQLTISD-SECBINFHSA-N C[N+](C)(C)C[C@@H](CC([O-])=O)OC(=O)CCCC(O)=O 643 0.678 886 984 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Acyl carnitines 2.44
GUANOSINE MSI2A Regular 1.788 284.0991 [M+H]+ 20 0 5345232 0.975 Guanosine 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-1H-purin-6-one Guanosine HMDB0000133 HMDB C10H13N5O5 NYHBQMYGNKIUIF-UUOKFMHZSA-N NC1=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N1 610 1 999 999 MONA Organic compounds Nucleosides, nucleotides, and analogues Purine nucleosides NA Purine nucleosides 1.08
10-UNDECYNOIC ACID MSI2A Regular 7.412 183.1376 [M+H]+ 20 3.356 270278 0.446 10-undecynoic acid LMFA01030618 LipidMaps C11H18O2 OAOUTNMJEFWJPO-UHFFFAOYSA-N C(O)(=O)CCCCCCCCC#C 522 0.676 601 940 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 8.24
2-[(1R,4S,5R,7R,8S,10S)-4-HYDROXY-5,10-DIMETHYL-11-OXATRICYCLO[6.2.1.01,5]UNDECAN-7-YL]ACRYLIC ACID MSI2A Regular 7.584 203.143 [M+H-CH4O3]+ 40 3.219 300656 0.706 2-[(1R,4S,5R,7R,8S,10S)-4-Hydroxy-5,10-dimethyl-11-oxatricyclo[6.2.1.01,5]undecan-7-yl]prop-2-enoic acid 2-[(1R,4S,5R,7R,8S,10S)-4-hydroxy-5,10-dimethyl-11-oxatricyclo[6.2.1.01,5]undecan-7-yl]acrylic acid 75368819 PubChem C15H22O4 OCDVJJQZCCOISH-WTBCFXLOSA-N C[C@H]1C[C@H]2[C@H](C[C@]3([C@@]1(O2)CC[C@@H]3O)C)C(=C)C(=O)O 699 0.771 842 915 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Oxanes Oxanes 6.83
2-AMINO-9-[(2S,5S)-3,4-DIHYDROXY-5-METHYLOL-TETRAHYDROFURAN-2-YL]-7-METHYL-PURIN-9-IUM-6-OLATE MSI2A Regular 1.417 166.0722 [M+H-C5H8O4]+ 40 2.73 372458 0.93 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 677 0.803 819 973 NIST17 MSMS Organic compounds Nucleosides, nucleotides, and analogues Purine nucleosides NA Purine nucleosides 1.42
(2S,3R,4S,5R)-2-ADENIN-9-YL-5-METHYLOL-TETRAHYDROFURAN-3,4-DIOL MSI2A Regular 1.833 268.1041 [M+H]+ 40 1.619 19753144 0.988 (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 954 0.852 978 988 NIST17 MSMS Organic compounds Nucleosides, nucleotides, and analogues Purine nucleosides NA Purine nucleosides 1.15
2,5-HEXANEDIONE MSI2A Regular 2.735 115.075 [M+H]+ 20 2.276 348268 0.574 2,5-Hexanedione LMFA12000081 LipidMaps C6H10O2 OJVAMHKKJGICOG-UHFFFAOYSA-N CC(CCC(C)=O)=O 379 0.782 758 989 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Ketones 3.14
(1S,6S,8R,11R)-2,6,9-TRIMETHYL-6-METHYLOL-TRICYCLO[5.4.0.02,9]UNDECANE-8,11-DIOL MSI2A Regular 7.038 193.1587 [M+H-C2H6O2]+ 40 2.86 454178 0.875 (1S,6S,8R,11R)-6-(Hydroxymethyl)-2,6,9-trimethyltricyclo[5.4.0.02,9]undecane-8,11-diol (1S,6S,8R,11R)-2,6,9-trimethyl-6-methylol-tricyclo[5.4.0.02,9]undecane-8,11-diol 23815357 PubChem C15H26O3 OLWYTMKUCGVHCZ-VQYQIXSWSA-N C[C@@]1(CCCC2([C@@H]3C1[C@H](C2(C[C@H]3O)C)O)C)CO 737 0.784 843 939 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Monoterpenoids Bicyclic monoterpenoids 6.52
CORTICOSTERONE MSI2A Regular 7.567 347.2218 [M+H]+ 40 3.533 1441989 0.979 Corticosterone (1S,2R,10S,11S,14S,15S,17S)-17-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadec-6-en-5-one Corticosterone HMDB0001547 HMDB C21H30O4 OMFXVFTZEKFJBZ-HJTSIMOOSA-N [H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])[C@@]([H])(O)C[C@]12C)C(=O)CO 805 0.817 870 929 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Hydroxysteroids 21-hydroxysteroids 7.59
(2R)-2-[[(2S)-2-AMINOPROPANOYL]AMINO]-3-PHENYL-PROPIONIC ACID MSI2A InSource 2.332 414.0857 [M+H]+ 20 0.689 465880 1 H-ALA-D-PHE-OH (2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenyl-propionic acid 6992398 PubChem C12H16N2O3 OMNVYXHOSHNURL-WCBMZHEXSA-N C[C@@H](C(=O)N[C@H](CC1=CC=CC=C1)C(=O)O)N 601 0.683 956 968 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Peptides 3
4-HYDROXY-2,6,6,10,14-PENTAMETHYL-11,13-DIOXATETRACYCLO[8.8.0.02,7.012,17]OCTADECA-4,12(17)-DIENE-3,16-QUINONE MSI2A Regular 8.745 203.1433 [M+H-C7H10O4]+ 40 3.194 2094039 0.824 4-Hydroxy-2,6,6,10,14-pentamethyl-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-4,12(17)-diene-3,16-dione 4-hydroxy-2,6,6,10,14-pentamethyl-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-4,12(17)-diene-3,16-quinone 129008922 PubChem C21H28O5 ORKFUAJHKSRPFC-UHFFFAOYSA-N CC1CC(=O)C2=C(O1)OC3(CCC4C(C=C(C(=O)C4(C3C2)C)O)(C)C)C 829 0.827 891 903 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Naphthopyrans Naphthopyrans 8.46
(5E)-7-ISOPROPYL-4,10-DIMETHYLENE-CYCLODEC-5-EN-1-OL MSI2A Regular 9.001 203.1792 [M+H-H2O]+ 20 2.743 1118483 0.315 5-Cyclodecen-1-ol, 4,10-bis(methylene)-7-(1-methylethyl)-, (1R,5E,7S)- (5E)-7-isopropyl-4,10-dimethylene-cyclodec-5-en-1-ol 13304974 PubChem C15H24O OSSWBZXPRYZGRO-VMPITWQZSA-N CC(C)CCCC(=C)C(CCC(=C)/C=C1)O 734 0.669 785 877 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Germacrane sesquiterpenoids 9.06
N-ACETYLASPARTIC ACID MSI2A Regular 0.943 176.0553 [M+H]+ 20 1.528 5251800 0.984 N-Acetyl-L-aspartic acid (2S)-2-acetamidobutanedioic acid N-Acetylaspartic acid HMDB0000812 HMDB C6H9NO5 OTCCIMWXFLJLIA-BYPYZUCNSA-N CC(=O)N[C@@H](CC(O)=O)C(O)=O 976 0.842 984 995 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aspartic acid and derivatives 0.8
N-ACETYLTHREONINE MSI2A Regular 1.27 120.0652 [M+H-C2H2O]+ 20 1.485 679723 0.82 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 825 0.871 987 999 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N-acyl-L-alpha-amino acids 0.72
(+)-GARCINIA ACID MSI2A Regular 0.689 129.0179 [M+H-CH2O3]+ 20 2.295 1422626 0.57 (+)-garcinia acid CHEBI:68235 ChEBI C6H6O7 PFHZIWAVXDSFTB-CVYQJGLWSA-N [H][C@@]1(OC(=O)C[C@@]1(O)C(O)=O)C(O)=O 341 0.714 438 748 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Tricarboxylic acids and derivatives Tricarboxylic acids and derivatives 0.85
5-[2-(3-FURYL)ETHYL]-5,6-DIMETHYL-8A-METHYLOL-3,4,4A,6,7,8-HEXAHYDRONAPHTHALENE-1-CARBOXYLIC ACID MSI2A InSource 9.02 251.1621 [M+H]+ 40 3.063 174112 0.433 5-[2-(Furan-3-yl)ethyl]-8a-(hydroxymethyl)-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid 5-[2-(3-furyl)ethyl]-5,6-dimethyl-8a-methylol-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid 12310371 PubChem C20H28O4 PHKSUFCCGLWIMC-UHFFFAOYSA-N CC1CCC2(C(C1(C)CCC3=COC=C3)CCC=C2C(=O)O)CO 825 0.762 849 943 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Colensane and clerodane diterpenoids 8.41
3ALPHA,11BETA-DIHYDROXY-5BETA-ANDROSTANE-17-ONE MSI2A Regular 8.761 289.2163 [M+H-H2O]+ 40 3.176 266661 0.603 3alpha,11beta-Dihydroxy-5beta-androstane-17-one CHEBI:34351 ChEBI C19H30O3 PIXFHVWJOVNKQK-DLAZEALESA-N C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CCC2=O 781 0.776 838 941 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Androgens and derivatives 7.99
4,4-DIMETHYLCYCLOHEXANE-1,3-QUINONE MSI2A Regular 5.335 141.0907 [M+H]+ 20 2.954 426392 0.381 4,4-Dimethyl-1,3-cyclohexanedione 4,4-dimethylcyclohexane-1,3-quinone 136360 PubChem C8H12O2 PLGPBTCNKJQJHQ-UHFFFAOYSA-N CC1(CCC(=O)CC1=O)C 390 0.663 614 829 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds 1,3-dicarbonyl compounds 4.47
(E)-5-(3,3-DIMETHYLNORBORNAN-2-YL)PENT-3-EN-2-ONE MSI2A InSource 9.527 305.2109 [M+H]+ 40 2.855 106751 0.371 (E)-5-(3,3-Dimethyl-2-bicyclo[2.2.1]heptanyl)pent-3-en-2-one (E)-5-(3,3-dimethylnorbornan-2-yl)pent-3-en-2-one 5937532 PubChem C14H22O PMWMFQBVQIZNOD-SNAWJCMRSA-N CC(=O)/C=C/CC1C2CCC(C2)C1(C)C 688 0.669 762 904 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Monoterpenoids Bicyclic monoterpenoids 8.98
4-[(PHENYLTHIO)METHYL]BENZOIC ACID MSI2A InSource 8.442 222.1488 [M+H]+ 40 2.788 177802 0.525 4-[(Phenylthio)methyl]benzoic acid 4-[(phenylthio)methyl]benzoic acid 875824 PubChem C14H12O2S PPCGTVWKHISHFJ-UHFFFAOYSA-N C1=CC=C(C=C1)SCC2=CC=C(C=C2)C(=O)O 701 0.678 816 939 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Benzoic acids 7.78
[(1R,2R)-3-OXO-2-PENTYLCYCLOPENTYL]ACETIC ACID MSI2A InSource 6.87 213.1095 [M+H]+ 20 2.972 168453 0.486 (-)-9,10-dihydrojasmonic acid [(1R,2R)-3-oxo-2-pentylcyclopentyl]acetic acid LMFA02020204 LipidMaps C12H20O3 PQEYTAGBXNEUQL-NXEZZACHSA-N C1(CC[C@@H]([C@H]1CCCCC)CC(O)=O)=O 296 0.65 463 972 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Jasmonic acids 7.4
PSEUDOURIDINE MSI2A InSource 0.947 245.0265 [M+H]+ 20 2.62 3864500 0.776 Pseudouridine 5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione Pseudouridine HMDB0000767 HMDB C9H12N2O6 PTJWIQPHWPFNBW-GBNDHIKLSA-N OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)C1=CNC(=O)NC1=O 439 0.743 728 868 MONA Organic compounds Nucleosides, nucleotides, and analogues Nucleoside and nucleotide analogues NA Nucleoside and nucleotide analogues 0.96
HEXADEC-15-YNOIC ACID MSI2A Regular 9.637 253.2157 [M+H]+ 20 3.792 1080231 0.698 Hexadec-15-ynoic acid hexadec-15-ynoic acid 127256 PubChem C16H28O2 PUZGUNYANHPRKM-UHFFFAOYSA-N C#CCCCCCCCCCCCCCC(=O)O 760 0.715 798 909 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 10
2-(2,5-DIMETHOXY-4-PROPYL-PHENYL)ETHYLAMINE MSI2A Regular 4.89 224.1645 [M+H]+ 40 2.453 340862 0.598 2C-P 2-(2,5-dimethoxy-4-propyl-phenyl)ethylamine 44350080 PubChem C13H21NO2 PZJOKFZGPTVNBF-UHFFFAOYSA-N CCCC1=CC(=C(C=C1OC)CCN)OC 654 0.736 831 886 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Methoxybenzenes Dimethoxybenzenes 5.52
(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 8.758 387.1935 [M+H-H2O]+ 40 2.389 249600 0.508 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 729 0.662 767 875 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Androgens and derivatives 8.97
ETIOCHOLANOLONE MSI2A InSource 8.169 251.1627 [2M+H]+ 40 3.031 105674 0.376 Etiocholanolone (1S,2S,5R,7R,10R,11S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadecan-14-one Etiocholanolone HMDB0000490 HMDB C19H30O2 QGXBDMJGAMFCBF-BNSUEQOYSA-N [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@]([H])(O)CC[C@]12C 766 0.754 813 949 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Androgens and derivatives 8.82
1-HEXADECANOYL-RAC-GLYCEROL MSI2A Regular 10.516 331.2845 [M+H]+ 20 2.731 1196887 0.848 MG(16:0/0:0/0:0)[rac] 1-hexadecanoyl-rac-glycerol LMGL01010001 LipidMaps C19H38O4 QHZLMUACJMDIAE-UHFFFAOYSA-N OCC(COC(=O)CCCCCCCCCCCCCCC)(O)[H] 465 0.75 753 822 MONA Organic compounds Lipids and lipid-like molecules Glycerolipids Monoradylglycerols 1-monoacylglycerols 10.4
6-AMINO-1-BENZYL-PYRIMIDINE-2,4-QUINONE MSI2A InSource 3.907 178.1227 [M+H]+ 40 1.212 559032 0.919 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 230 0.665 977 988 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Diazines Pyrimidines and pyrimidine derivatives Pyrimidones 3.76
(3E,5S)-3-[[(1S,2R,4AS,6R,8AR)-1,6-DIMETHYL-2-[(E)-PROP-1-ENYL]-4A,5,6,7,8,8A-HEXAHYDRO-2H-NAPHTHALEN-1-YL]-HYDROXY-METHYLENE]-1-METHYL-5-METHYLOL-PYRROLIDINE-2,4-QUINONE MSI2A InSource 8.741 253.1624 [M+Na]+ 40 2.975 399524 0.578 Equisetin (3E,5S)-3-[[(1S,2R,4aS,6R,8aR)-1,6-dimethyl-2-[(E)-prop-1-enyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-hydroxy-methylene]-1-methyl-5-methylol-pyrrolidine-2,4-quinone 54684703 PubChem C22H31NO4 QNQBPPQLRODXET-AIMHRHHOSA-N C/C=C/[C@@H]1C=C[C@@H]2C[C@@H](CC[C@H]2[C@]1(C)/C(=C/C(=O)[C@@H](N(C3=O)C)CO)/O)C 880 0.827 889 964 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyrrolidines N-alkylpyrrolidines N-alkylpyrrolidines 8.24
6-HEPTYLOXAN-2-ONE MSI2A InSource 8.314 211.1328 [M+H-H2O]+ 40 2.936 112583 0.593 xi-5-Dodecanolide 6-heptyloxan-2-one HMDB0037742 HMDB C12H22O2 QRPLZGZHJABGRS-UHFFFAOYSA-N CCCCCCCC1CCCC(=O)O1 716 0.679 750 946 NIST17 MSMS Organic compounds Organoheterocyclic compounds Lactones Delta valerolactones Delta valerolactones 8.46
(1R,3AS,3BR,5AS,9AS,9BS,11AS)-1-HYDROXY-1,9A,11A-TRIMETHYL-2,3,3A,3B,4,5,5A,6,9,9B,10,11-DODECAHYDROINDEN[4,5-H]ISOCHROMEN-7-ONE MSI2A Regular 8.851 289.2163 [M+H-H2O]+ 40 3.116 308887 0.509 UNII-8HY1B140EI (1R,3aS,3bR,5aS,9aS,9bS,11aS)-1-hydroxy-1,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydroinden[4,5-h]isochromen-7-one 13728274 PubChem C19H30O3 QSLJIVKCVHQPLV-IWLBWFBKSA-N C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@]2(C)O)CC[C@@H]4[C@@]3(COC(=O)C4)C 730 0.756 832 934 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroid lactones Steroid lactones 8.56
BENZOIC ACID (5-BENZOYLOXY-3-CHLORO-4,6-DIHYDROXY-CYCLOHEXEN-1-YL)METHYL ESTER MSI2A InSource 8.561 256.1333 [M+Na]+ 40 1.361 984091 0.583 (5-Benzoyloxy-3-chloro-4,6-dihydroxycyclohexen-1-yl)methyl benzoate benzoic acid (5-benzoyloxy-3-chloro-4,6-dihydroxy-cyclohexen-1-yl)methyl ester 45360020 PubChem C21H19ClO6 QUOOWFYEPMIYFF-UHFFFAOYSA-N C1=CC=C(C=C1)C(=O)OCC2=CC(C(C(C2O)OC(=O)C3=CC=CC=C3)O)Cl 908 0.674 936 984 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Benzoic acid esters 8.02
5-(BENZYLAMINO)-3H-1,3,4-THIADIAZOLE-2-THIONE MSI2A InSource 4.707 178.1225 [M+H]+ 40 1.233 532947 0.883 5-(Benzylamino)-1,3,4-thiadiazole-2-thiol 5-(benzylamino)-3H-1,3,4-thiadiazole-2-thione 830422 PubChem C9H9N3S2 QWHHWOMUBFYDRB-UHFFFAOYSA-N C1=CC=C(C=C1)CNC2=NNC(=S)S2 454 0.685 980 991 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzylamines Benzylamines 5.51
2-(2,6-DIMETHYLPHENOXY)ACETIC ACID ETHYL ESTER MSI2A Regular 7.066 209.117 [M+H]+ 20 0.7 2647638 0.91 Ethyl 2,6-dimethylphenoxyacetate 2-(2,6-dimethylphenoxy)acetic acid ethyl ester 223596 PubChem C12H16O3 QXQQEZSRMZQLEO-UHFFFAOYSA-N CCOC(=O)COC1=C(C=CC=C1C)C 380 0.669 928 953 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenoxyacetic acid derivatives Phenoxyacetic acid derivatives 7.83
6-OXO-OCTADECANOIC ACID MSI2A Regular 9.795 281.2469 [M+H-H2O]+ 20 3.691 3401577 0.6 Lactarinic acid 6-oxo-octadecanoic acid LMFA02000243 LipidMaps C18H34O3 QZLYZQUYIQGGOQ-UHFFFAOYSA-N C(CCCC(O)=O)C(CCCCCCCCCCCC)=O 655 0.722 733 876 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 10.25
(3R)-3-(ACETYLOXY)-4-(TRIMETHYLAZANIUMYL)BUTANOATE MSI2A Regular 1.022 204.123 [M+H]+ 40 1.237 14340220 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 706 0.813 979 999 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Acyl carnitines 1.85
2-[(1S,2R,6S,7R)-3,5-DIKETO-4-AZATRICYCLO[5.2.1.02,6]DECAN-4-YL]PROPIONIC ACID MSI2A Regular 2.882 238.1072 [M+H]+ 20 0.693 812685 0.935 2-[(1S,2R,6S,7R)-3,5-Dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoic acid 2-[(1S,2R,6S,7R)-3,5-diketo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propionic acid 16411317 PubChem C12H15NO4 REFMTLIXGKZVDF-RQOWMOBWSA-N CC(C(=O)O)N1C(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C1=O 489 0.713 900 973 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 3.76
N-ACETYLGLUTAMIC ACID MSI2A Regular 0.986 172.0604 [M+H-H2O]+ 20 0.773 1913290 0.874 N-Acetyl-L-glutamic acid (2S)-2-acetamidoglutaric acid N-acetylglutamic acid 70914 PubChem C7H11NO5 RFMMMVDNIPUKGG-YFKPBYRVSA-N CC(=O)N[C@@H](CCC(=O)O)C(=O)O 902 0.798 983 989 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Glutamic acid and derivatives 1.17
N-(1-BENZYL-2-HYDROXY-ETHYL)BENZAMIDE MSI2A InSource 6.471 221.0808 [M+H]+ 40 2.341 133269 0.413 N-Benzoyl-L-phenylalaninol N-(1-benzyl-2-hydroxy-ethyl)benzamide 100005 PubChem C16H17NO2 RFYNAVYPYXLVOM-UHFFFAOYSA-N C1=CC=C(C=C1)CC(CO)NC(=O)C2=CC=CC=C2 877 0.742 903 962 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenethylamines Amphetamines and derivatives 7.13
(4R)-4-[(3R,5S,9S,10S,12S,13R,14S,17R)-3,12-DIHYDROXY-7-KETO-10,13-DIMETHYL-1,2,3,4,5,6,8,9,11,12,14,15,16,17-TETRADECAHYDROCYCLOPENTA[A]PHENANTHREN-17-YL]VALERIC ACID MSI2A InSource 8.878 299.162 [M+H-3H2O]+ 40 3.587 258619 0.59 (3|A,5|A,12|A)-3,12-Dihydroxy-7-oxo-cholan-24-oic Acid (4R)-4-[(3R,5S,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-7-keto-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]valeric acid 46783581 PubChem C24H38O5 RHCPKKNRWFXMAT-QHMGNDAISA-N C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3C2C(=O)C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 779 0.759 840 911 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Dihydroxy bile acids, alcohols and derivatives 8.6
PROGESTERONE MSI2A InSource 8.169 361.2372 [M+H]+ 40 3.207 205585 0.816 Progesterone (1S,2R,10S,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadec-6-en-5-one Progesterone HMDB0001830 HMDB C21H30O2 RJKFOVLPORLFTN-LEKSSAKUSA-N [H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C 672 0.702 792 912 MONA Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Pregnane steroids Gluco/mineralocorticoids, progestogins and derivatives 9.02
(E)-4-HYDROXYNON-2-ENOIC ACID MSI2A Regular 6.555 155.1063 [M+H-H2O]+ 20 3.007 1815091 0.47 4-Hydroxy-2-nonenoic acid (E)-4-hydroxynon-2-enoic acid 10442150 PubChem C9H16O3 RLNIWODKAMVILO-VOTSOKGWSA-N CCCCCC(/C=C/C(=O)O)O 835 0.884 880 984 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 6.52
LEUCINE MSI2A Regular 1.825 132.1016 [M+H]+ 20 0.758 2145296 0.751 L-Leucine (2S)-2-amino-4-methylpentanoic acid Leucine HMDB0000687 HMDB C6H13NO2 ROHFNLRQFUQHCH-YFKPBYRVSA-N CC(C)C[C@H](N)C(O)=O 538 0.718 917 999 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Leucine and derivatives 1.63
METHYL 9Z-TETRADECENOATE MSI2A Regular 9.245 241.216 [M+H]+ 20 3.784 2948443 0.694 Methyl 9Z-tetradecenoate Methyl 9Z-tetradecenoate LMFA07010493 LipidMaps C15H28O2 RWIPSJUSVXDVPB-SREVYHEPSA-N O=C(OC)CCCCCCC/C=CCCCC 666 0.686 711 870 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty acid methyl esters 9.39
4-METHOXYBENZOIC ACID [(1S,3R,3AS,4S,8AR)-1,3-DIHYDROXY-3-ISOPROPYL-6,8A-DIMETHYL-1,2,3A,4,5,8-HEXAHYDROAZULEN-4-YL] ESTER MSI2A InSource 8.436 251.1464 [M+H-C8H12O5]+ 40 3.259 507046 0.574 [(1S,3R,3As,4S,8aR)-1,3-dihydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-methoxybenzoate 4-methoxybenzoic acid [(1S,3R,3aS,4S,8aR)-1,3-dihydroxy-3-isopropyl-6,8a-dimethyl-1,2,3a,4,5,8-hexahydroazulen-4-yl] ester 23786456 PubChem C23H32O5 RXDHJTUMDKQLEV-PTLNGURQSA-N CC1=CC[C@]2([C@H](C[C@]([C@@H]2[C@H](C1)OC(=O)C3=CC=C(C=C3)OC)(C(C)C)O)O)C 919 0.876 936 969 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids 8.46
3-HEPTYL-3,6-DIHYDRO-1H-FURO[3,4-C]FURAN-4-ONE MSI2A Regular 8.627 225.1484 [M+H]+ 40 2.788 460147 0.464 3-Heptyl-3,6-dihydro-1H-furo[3,4-c]furan-4-one 3-heptyl-3,6-dihydro-1H-furo[3,4-c]furan-4-one 45359295 PubChem C13H20O3 RZJOQWGCSRXCLA-UHFFFAOYSA-N CCCCCCCC1C2=C(CO1)COC2=O 584 0.729 771 909 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Furofurans Furofurans 7.84
2,3-DIHYDROXYPROPYL (9E)-OCTADEC-9-ENOATE MSI2A InSource 11.299 338.3421 [M+H]+ 40 2.971 606986 0.968 1-[(9E)-octadecenoyl]glycerol 2,3-dihydroxypropyl (9E)-octadec-9-enoate CHEBI:131342 ChEBI C21H40O4 RZRNAYUHWVFMIP-MDZDMXLPSA-N OC(CO)COC(=O)CCCCCCC/C=C/CCCCCCCC 691 0.651 763 943 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Glycerolipids Monoradylglycerols 1-monoacylglycerols 10.74
2-AMINO-2-(P-TOLYL)ACETIC ACID MSI2A InSource 2.69 224.1282 [M+H-NH3]+ 40 2.314 282086 0.694 2-Amino-2-(4-methylphenyl)acetic Acid 2-amino-2-(p-tolyl)acetic acid 5152152 PubChem C9H11NO2 RZRRCPHBUKHOEY-UHFFFAOYSA-N CC1=CC=C(C=C1)C(C(=O)O)N 843 0.685 877 941 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 2.6
DIETHYLHEXYL ADIPATE MSI2A Regular 11.021 371.3158 [M+H]+ 20 2.213 1367991 0.782 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 816 0.659 877 987 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty acid esters 11.14
(Z)-2-METHYLBUT-2-ENOIC ACID [(4R,6R)-6-ISOVALERYLOXY-11-KETO-3,3,7,9-TETRAMETHYL-4-TRICYCLO[5.4.0.02,8]UNDEC-9-ENYL] ESTER MSI2A InSource 9.189 203.0526 [M+Na]+ 40 3.215 245096 0.403 [(4R,6R)-3,3,7,9-Tetramethyl-6-(3-methylbutanoyloxy)-11-oxo-4-tricyclo[5.4.0.02,8]undec-9-enyl] (Z)-2-methylbut-2-enoate (Z)-2-methylbut-2-enoic acid [(4R,6R)-6-isovaleryloxy-11-keto-3,3,7,9-tetramethyl-4-tricyclo[5.4.0.02,8]undec-9-enyl] ester 23928005 PubChem C25H36O5 SCDIIKOGQOUENK-FGRHQERASA-N C/C=C(/C)C(=O)O[C@@H]1C[C@H](C2(C3C(C2C(=O)C=C3C)C1(C)C)C)OC(=O)CC(C)C 807 0.754 855 959 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Monoterpenoids Bicyclic monoterpenoids 9.74
ERYTHRONO-1,4-LACTONE MSI2A Regular 0.982 119.0335 [M+H]+ 20 1.983 2147476 0.953 Erythrono-1,4-lactone (3R,4R)-3,4-dihydroxyoxolan-2-one Erythrono-1,4-lactone HMDB0000349 HMDB C4H6O4 SGMJBNSHAZVGMC-PWNYCUMCSA-N O[C@@H]1COC(=O)[C@@H]1O 862 0.88 927 963 NIST17 MSMS Organic compounds Organoheterocyclic compounds Lactones Gamma butyrolactones Gamma butyrolactones 1.41
L-PROLYL-L-GLUTAMINE MSI2A Regular 0.628 147.0761 [M+H-C5H7NO]+ 20 1.512 1073025 0.914 Pro-Gln L-prolyl-L-glutamine CHEBI:74757 ChEBI C10H17N3O4 SHAQGFGGJSLLHE-BQBZGAKWSA-N NC(=O)CC[C@H](NC(=O)[C@@H]1CCCN1)C(O)=O 892 0.809 937 985 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 0.86
4-(3,12,14-TRIHYDROXY-10,13-DIMETHYL-HEXADECAHYDRO-CYCLOPENTA[A]PHENANTHREN-17-YL)-5H-FURAN-2-ONE MSI2A InSource 8.517 301.1292 [M+H]+ 40 3.197 129388 0.451 4-(3,12,14-Trihydroxy-10,13-Dimethyl-Hexadecahydro-Cyclopenta[a]Phenanthren-17-Yl)-5h-Furan-2-One 4-[(1S,2S,5S,7R,10R,11S,14R,15S,16R)-5,11,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadecan-14-yl]-2,5-dihydrofuran-2-one DB03671 DrugBank C23H34O5 SHIBSTMRCDJXLN-KCZCNTNESA-N [H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@@]([H])(O)CC[C@]4(C)[C@@]3([H])C[C@@]([H])(O)[C@]12C)C1=CC(=O)OC1 705 0.727 794 911 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroid lactones Cardenolides and derivatives 7.61
2,4,6-TRIMETHYL-N-[2-(TRIFLUOROMETHYL)PHENYL]BENZENESULFONAMIDE MSI2A InSource 8.522 416.2151 [M+NH4]+ 40 2.911 715008 0.879 2,4,6-trimethyl-N-[2-(trifluoromethyl)phenyl]benzenesulfonamide CHEBI:92812 ChEBI C16H16F3NO2S SKJJIFRWCCSXGL-UHFFFAOYSA-N CC1=CC(=C(C(=C1)C)S(=O)(=O)NC2=CC=CC=C2C(F)(F)F)C 668 0.671 780 921 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Sulfanilides Sulfanilides 8.7
(2S)-2-AMMONIO-3-(4-TERT-BUTOXYPHENYL)PROPIONATE MSI2A InSource 3.185 224.1284 [M+H]+ 40 2.018 418270 0.581 (2S)-2-Azaniumyl-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate (2S)-2-ammonio-3-(4-tert-butoxyphenyl)propionate 7408091 PubChem C13H19NO3 SNZIFNXFAFKRKT-NSHDSACASA-N CC(C)(C)OC1=CC=C(C=C1)C[C@@H](C(=O)[O-])[NH3+] 878 0.752 933 973 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 3.3
(2-AMINOETHOXY)[(2R)-2,3-BIS[(9Z,12Z)-OCTADECA-9,12-DIENOYLOXY]PROPOXY]PHOSPHINIC ACID MSI2A InSource 11.085 321.3153 [M+H]+ 40 2.97 165577 0.926 PE(18:2(9Z,12Z)/18:2(9Z,12Z)) (2-aminoethoxy)[(2R)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphinic acid HMDB0009093 HMDB C41H74NO8P SSCDRSKJTAQNNB-DWEQTYCFSA-N [H][C@@](COC(=O)CCCCCCCC=C/CC=C/CCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCC=C/CC=C/CCCCC 696 0.67 738 978 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines Phosphatidylethanolamines 10.27
(1R,3AR,8S,8AS)-1-ISOPROPYL-3A,6-DIMETHYL-2,3,4,7,8,8A-HEXAHYDROAZULENE-1,8-DIOL MSI2A InSource 6.861 267.1204 [M+H-H2O]+ 40 3.13 175750 0.488 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 617 0.665 692 911 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids 7.83
FASCICULIC ACID B MSI2A InSource 9.029 273.1845 [M+H-2H2O]+ 40 3.127 195543 0.532 Fasciculic acid B 5-{[14-(5,6-dihydroxy-6-methylheptan-2-yl)-5,16-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadec-1(10)-en-4-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid HMDB0036438 HMDB C36H60O9 SWRXIGFQDQTNKP-UHFFFAOYSA-N CC(CCC(O)C(C)(C)O)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(OC(=O)CC(C)(O)CC(O)=O)C(O)C(C)(C)C1CC3 615 0.653 747 851 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids 8.79
(Z)-7-[(1S,2S,3S,5R)-3-[(4-IODOPHENYL)SULFONYLAMINO]-6,6-DIMETHYL-NORPINAN-2-YL]HEPT-5-ENOIC ACID MSI2A InSource 8.567 291.1947 [M+H-C6H8INO3S]+ 40 2.993 109013 0.446 I-SAP (Z)-7-[(1S,2S,3S,5R)-3-[(4-iodophenyl)sulfonylamino]-6,6-dimethyl-norpinan-2-yl]hept-5-enoic acid 5312147 PubChem C22H30INO4S SZNMERGTFJHNSM-JAWYFFTGSA-N CC1([C@@H]2C[C@H]1[C@@H]([C@H](C2)NS(=O)(=O)C3=CC=C(C=C3)I)C/C=CCCCC(=O)O)C 660 0.665 748 931 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Monoterpenoids Bicyclic monoterpenoids 8.86
3-AZANYL-5-(MORPHOLIN-4-YLMETHYL)-1,3-OXAZOLIDIN-2-ONE MSI2A InSource 0.761 118.0861 [M+H-C2H3O2N]+ 40 2.266 533822 0.929 2-Oxazolidinone, 3-amino-5-(4-morpholinylmethyl)- 3-azanyl-5-(morpholin-4-ylmethyl)-1,3-oxazolidin-2-one 3016406 PubChem C8H15N3O3 TVHAMVOINIHMEX-UHFFFAOYSA-N C1COCCN1CC2CN(C(=O)O2)N 618 0.685 798 839 NIST17 MSMS Organic compounds Organoheterocyclic compounds Azolidines Oxazolidines Oxazolidinones 1.74
(4-HYDROXY-1-METHYL-4-PHENYL-3-PIPERIDYL)-PHENYL-METHANONE MSI2A InSource 5.248 249.0237 [M+Na]+ 40 1.931 443105 0.782 3-Benzoyl-4-hydroxy-1-methyl-4-phenylpiperidine (4-hydroxy-1-methyl-4-phenyl-3-piperidyl)-phenyl-methanone 20784 PubChem C19H21NO2 TVRFABREAYQAQA-UHFFFAOYSA-N CN1CCC(C(C1)C(=O)C2=CC=CC=C2)(C3=CC=CC=C3)O 883 0.659 904 966 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Ketones 6.05
GLUCOSAN MSI2A Regular 0.629 145.0489 [M+H-H2O]+ 20 2.975 726812 0.671 Levoglucosan (1R,2S,3S,4R,5R)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol Glucosan HMDB0000640 HMDB C6H10O5 TWNIBLMWSKIRAT-VFUOTHLCSA-N [H][C@@]12OC[C@@H](O1)[C@@H](O)[C@H](O)[C@H]2O 709 0.71 810 930 NIST17 MSMS Organic compounds Organoheterocyclic compounds Oxepanes NA Oxepanes 1.24
TRANS-TRANS-MUCONIC ACID MSI2A InSource 1.301 142.9381 [M+H]+ 20 2.331 1256023 0.501 trans-trans-Muconic acid (2Z,4Z)-hexa-2,4-dienedioic acid trans-trans-muconic acid HMDB0002349 HMDB C6H6O4 TXXHDPDFNKHHGW-ZPUQHVIOSA-N OC(=O)C=CC=CC(O)=O 315 0.69 379 647 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 1.88
3,3-DIPHENYLBENZO[F]CHROMENE MSI2A Regular 9.223 191.0855 [M+H-C10H8O]+ 80 1.979 898794 0.793 3,3-Diphenyl-3H-benzo[f]chromene 3,3-diphenylbenzo[f]chromene 3104870 PubChem C25H18O UBNNJVRNPJVYBU-UHFFFAOYSA-N C1=CC=C(C=C1)C2(C=CC3=C(O2)C=CC4=CC=CC=C43)C5=CC=CC=C5 919 0.806 957 979 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids Flav-3-enes Flav-3-enes 9.01
XANTHOSINE MSI2A Regular 2.1 153.0408 [M+H-C5H8O4]+ 40 2.669 397786 0.692 Xanthosine 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purine-2,6-diol Xanthosine HMDB0000299 HMDB C10H12N4O6 UBORTCNDUKBEOP-UUOKFMHZSA-N OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=C(O)N=C2O 685 0.717 855 998 NIST17 MSMS Organic compounds Nucleosides, nucleotides, and analogues Purine nucleosides NA Purine nucleosides 1.3
CAR(3:0) MSI2A Regular 1.703 218.1386 [M+H]+ 40 1.195 1836708 0.967 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 717 0.795 983 998 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Acyl carnitines 2.41
(E)-3-(2,4-DIMETHYLPHENYL)ACRYLIC ACID MSI2A Regular 6.852 177.091 [M+H]+ 40 2.354 401834 0.405 2,4-Dimethylcinnamic acid (E)-3-(2,4-dimethylphenyl)acrylic acid 13809865 PubChem C11H12O2 UFSZMHHSCOXWPC-AATRIKPKSA-N CC1=CC(=C(C=C1)/C=C/C(=O)O)C 842 0.76 907 979 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Cinnamic acids 7.49
JUNIPERIC ACID MSI2A InSource 9.107 255.1769 [M+H-2H2O]+ 20 3.708 501970 0.304 16-Hydroxy hexadecanoic acid 16-hydroxyhexadecanoic acid Juniperic acid HMDB0006294 HMDB C16H32O3 UGAGPNKCDRTDHP-UHFFFAOYSA-N OCCCCCCCCCCCCCCCC(O)=O 617 0.65 720 913 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 9.9
2-HYDROXYPHENETHYLAMINE MSI2A InSource 2.331 255.9822 [M+H]+ 40 2.313 92769 0.795 2-Hydroxyphenethylamine 2-amino-1-phenylethan-1-ol 2-Hydroxyphenethylamine HMDB0001065 HMDB C8H11NO ULSIYEODSMZIPX-UHFFFAOYSA-N NCC(O)C1=CC=CC=C1 712 0.656 787 966 NIST17 MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines Aralkylamines 2.41
(3AR,4R,5R,6AS)-5-HYDROXY-4-[(1E,3S)-3-HYDROXYOCT-1-EN-1-YL]-HEXAHYDRO-2H-CYCLOPENTA[B]FURAN-2-ONE MSI2A Regular 6.632 251.1641 [M+H-H2O]+ 40 3.083 172497 0.593 Prostaglandin lactone-diol (3aR,4R,5R,6aS)-5-hydroxy-4-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-hexahydro-2H-cyclopenta[b]furan-2-one HMDB0240213 HMDB C15H24O4 UMDQPEMZJHAFNL-FNLFQXNBSA-N [H][C@]12C[C@@H](O)[C@H](C=C[C@@H](O)CCCCC)[C@@]1([H])CC(=O)O2 562 0.654 693 888 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty alcohols Fatty alcohols 7.06
2-ISOTHIOCYANATOBENZOIC ACID METHYL ESTER MSI2A InSource 4.967 180.0114 [M+H-CH4O]+ 40 2.565 223465 0.826 Methyl 2-isothiocyanatobenzoate 2-isothiocyanatobenzoic acid methyl ester 85243 PubChem C9H7NO2S UNXVHBOJSCWVCD-UHFFFAOYSA-N COC(=O)C1=CC=CC=C1N=C=S 511 0.693 822 970 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Benzoic acid esters 5.48
(3S,5S,8R,9R,10S,13S,14S)-3-HYDROXY-13-METHYL-2,3,4,5,6,7,8,9,10,11,12,14,15,16-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-ONE MSI2A InSource 9.32 289.1541 [M+H]+ 40 3.298 152342 0.539 19-norepiandrosterone (3S,5S,8R,9R,10S,13S,14S)-3-hydroxy-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-one 14009229 PubChem C18H28O2 UOUIARGWRPHDBX-LRMMUPRLSA-N C[C@]12CC[C@@H]3[C@H]4CC[C@@H](C[C@@H]4CC[C@H]3[C@@H]1CCC2=O)O 720 0.666 757 938 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Estrogens and derivatives 8.44
ECDYSONE MSI2A InSource 8.959 285.1848 [M+H-H2O]+ 40 3.458 226149 0.286 Ecdysone 2beta,3beta,14alpha,22R,25-pentahydroxy-5beta-cholest-7-en-6-one Ecdysone LMST01010210 LipidMaps C27H44O6 UPEZCKBFRMILAV-JMZLNJERSA-N C1=2[C@]3([C@](CC[C@@]1([C@@]4([C@](C(C2)=O)(C[C@H]([C@H](C4)O)O)[H])C)[H])([C@@](CC3)([H])[C@@H]([C@@H](CCC(C)(C)O)O)C)C)O 662 0.705 749 912 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Pentahydroxy bile acids, alcohols and derivatives 8.18
3-PHENYL-3-[(2-PHENYLACETYL)AMINO]PROPIONIC ACID MSI2A InSource 7.848 226.1226 [M+H-C2H4O2]+ 40 1.468 496907 0.768 3-Phenyl-3-phenylacetylamino-propionic acid 3-phenyl-3-[(2-phenylacetyl)amino]propionic acid 3102733 PubChem C17H17NO3 URKWJOAJRKPEFW-UHFFFAOYSA-N C1=CC=C(C=C1)CC(=O)NC(CC(=O)O)C2=CC=CC=C2 589 0.669 833 895 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 7.24
(3S,4R,4AS,8AS)-4-[2-(FURAN-3-YL)ETHYL]-4-HYDROXY-3,4A,8,8-TETRAMETHYL-1,3,5,6,7,8A-HEXAHYDRONAPHTHALEN-2-ONE MSI2A InSource 8.064 249.1308 [M+H-C4H8O3]+ 40 3.18 272208 0.424 HISPANOLONE (3S,4R,4aS,8aS)-4-[2-(furan-3-yl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyl-1,3,5,6,7,8a-hexahydronaphthalen-2-one 5458747 PubChem C20H30O3 UVKYPKNCQJIGKV-PEFDPPPMSA-N C[C@@H]1C(=O)C[C@@H]2[C@@]([C@]1(CCC3=COC=C3)O)(CCCC2(C)C)C 639 0.687 754 845 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Colensane and clerodane diterpenoids 8.7
TETRAETHYLENE GLYCOL MSI2A Regular 2.802 195.1219 [M+H]+ 20 1.279 1126681 0.852 PEG.4 2-{2-[2-(2-hydroxyethoxy)ethoxy]ethoxy}ethan-1-ol Tetraethylene glycol HMDB0094708 HMDB C8H18O5 UWHCKJMYHZGTIT-UHFFFAOYSA-N OCCOCCOCCOCCO 934 0.945 975 994 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Ethers Polyethylene glycols 3.45
CIS-VACCENIC ACID MSI2A Regular 9.996 283.263 [M+H]+ 20 3.595 1651479 0.757 cis-Vaccenic acid (11E)-octadec-11-enoic acid cis-vaccenic acid HMDB0240219 HMDB C18H34O2 UWHZIFQPPBDJPM-FPLPWBNLSA-N CCCCCCC=C/CCCCCCCCCC(O)=O 904 0.91 906 970 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 10.67
(2S,3R)-5-KETO-4-METHYLENE-2-OCTYL-TETRAHYDROFURAN-3-CARBOXYLIC ACID MSI2A Regular 8.276 201.1272 [M+H-3H2O]+ 40 3.389 513223 0.758 (?)-trans-C75 (2S,3R)-5-keto-4-methylene-2-octyl-tetrahydrofuran-3-carboxylic acid 6482234 PubChem C14H22O4 VCWLZDVWHQVAJU-NWDGAFQWSA-N CCCCCCCC[C@H]1[C@@H](C(=C)C(=O)O1)C(=O)O 813 0.782 880 926 NIST17 MSMS Organic compounds Organoheterocyclic compounds Lactones Gamma butyrolactones Gamma butyrolactones 8.48
5-PROPYLOXOLAN-2-ONE MSI2A Regular 3.979 111.0803 [M+H-H2O]+ 40 2.6 208410 0.887 Dihydro-5-propyl-2(3H)-furanone 5-propyloxolan-2-one HMDB0031681 HMDB C7H12O2 VLSVVMPLPMNWBH-UHFFFAOYSA-N CCCC1CCC(=O)O1 757 0.787 808 967 NIST17 MSMS Organic compounds Organoheterocyclic compounds Lactones Gamma butyrolactones Gamma butyrolactones 4.54
(6R,8R,9S,10R,13S,14S,17S)-6,17-DIHYDROXY-10,13-DIMETHYL-6,7,8,9,11,12,14,15,16,17-DECAHYDROCYCLOPENTA[A]PHENANTHREN-3-ONE MSI2A InSource 6.789 189.091 [M+H]+ 40 2.994 157818 0.627 (6beta,17beta)-6,17-Dihydroxyandrosta-1,4-dien-3-one (6R,8R,9S,10R,13S,14S,17S)-6,17-dihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one 15250846 PubChem C19H26O3 VLTNWNUPWHBSQY-ZVBLRVHNSA-N C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)C[C@H](C4=CC(=O)C=C[C@]34C)O 800 0.694 827 988 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Androgens and derivatives 7.73
1-DIPHENYLPHOSPHORYLCYCLOBUTANECARBOXYLIC ACID MSI2A InSource 7.767 481.2615 [M+H]+ 40 3.166 2206300 0.972 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 693 0.686 791 871 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenylphosphines and derivatives Phenylphosphines and derivatives 7.12
2-OCT-7-ENYLGLUTARIC ACID MSI2A InSource 7.199 225.147 [M+H-H2O]+ 20 3.328 309871 0.295 2-Oct-7-enylpentanedioic acid 2-oct-7-enylglutaric acid 45359271 PubChem C13H22O4 VQHQSUSDPCTSEX-UHFFFAOYSA-N C=CCCCCCCC(CCC(=O)O)C(=O)O 428 0.704 601 760 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 8.19
L-LEUCYL-L-PROLINE MSI2A Regular 3.223 229.1546 [M+H]+ 20 1.795 440043 0.759 Leu-Pro L-leucyl-L-proline CHEBI:73580 ChEBI C11H20N2O3 VTJUNIYRYIAIHF-IUCAKERBSA-N CC(C)C[C@H](N)C(=O)N1CCC[C@H]1C(O)=O 626 0.722 915 996 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 3.79
3-AMINO-4-(4-HYDROXYPHENYL)BUTYRIC ACID MSI2A Regular 1.505 136.0757 [M+H-C2H4O2]+ 40 2.292 451687 0.948 3-Amino-4-(4-hydroxyphenyl)butyric Acid 3-amino-4-(4-hydroxyphenyl)butyric acid 3605157 PubChem C10H13NO3 VUNPIAMEJXBAFP-UHFFFAOYSA-N C1=CC(=CC=C1CC(CC(=O)O)N)O 749 0.75 854 932 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 2.2
TAUROCHOLIC ACID MSI2A InSource 7.831 203.1431 [M+Na]+ 40 3.16 168100 0.922 Taurocholic acid 2-[(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]ethane-1-sulfonic acid Taurocholic acid HMDB0000036 HMDB C26H45NO7S WBWWGRHZICKQGZ-HZAMXZRMSA-N [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(=O)NCCS(O)(=O)=O 779 0.729 837 909 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Trihydroxy bile acids, alcohols and derivatives 7.95
3-PYRIDIN-1-IUM-3-YLPROPIONATE MSI2A InSource 1.127 152.0318 [M+H]+ 20 0.58 1680611 0.883 3-(3-pyridin-1-iumyl)propanoate 3-pyridin-1-ium-3-ylpropionate 69723591 PubChem C8H9NO2 WDGXIUUWINKTGP-UHFFFAOYSA-N C1=CC(=C[NH+]=C1)CCC(=O)[O-] 396 0.906 635 720 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives NA Pyridines and derivatives 0.98
ACEXAMIC ACID MSI2A Regular 3.439 114.0913 [M+H-C2H4O2]+ 80 2.108 4842261 0.969 acexamic acid CHEBI:134808 ChEBI C8H15NO3 WDSCBUNMANHPFH-UHFFFAOYSA-N C(CC(O)=O)CCCNC(C)=O 871 0.804 899 925 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 3.56
N-(4-ACETYLPHENYL)-4-METHYL-BENZAMIDE MSI2A InSource 8.191 135.0803 [M+H]+ 40 1.832 2439934 0.732 N-(4-Acetylphenyl)-4-methylbenzamide N-(4-acetylphenyl)-4-methyl-benzamide 2171637 PubChem C16H15NO2 WIFHKFKUUAUAKR-UHFFFAOYSA-N CC1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)C(=O)C 864 0.653 950 979 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Anilides Aromatic anilides 7.95
BISABOLOL OXIDE A MSI2A Regular 8.491 221.1901 [M+H-H2O]+ 40 3.097 212496 0.389 Bisabolol oxide A CHEBI:80719 ChEBI C15H26O2 WJHRAVIQWFQMKF-IPYPFGDCSA-N CC1=CC[C@H](CC1)[C@]1(C)CC[C@H](O)C(C)(C)O1 794 0.754 825 958 NIST17 MSMS Organic compounds Organoheterocyclic compounds Oxanes NA Oxanes 8.83
[4-(AMINOMETHYL)PHENYL]METHANOL MSI2A Regular 2.436 120.0807 [M+H-H2O]+ 40 2.111 94950 0.684 (4-(Aminomethyl)phenyl)methanol [4-(aminomethyl)phenyl]methanol 6496943 PubChem C8H11NO WMOUKOAUAFESMR-UHFFFAOYSA-N C1=CC(=CC=C1CN)CO 695 0.663 808 941 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenylmethylamines Phenylmethylamines 2.29
2-[(2-AMINO-6-OXO-6,9-DIHYDRO-3H-PURIN-9-YL)METHOXY]-3-HYDROXYPROPYL (2S)-2-AMINO-3-METHYLBUTANOATE MSI2A Regular 1.78 152.0567 [M+H-C9H17NO4]+ 80 2.191 945665 0.864 Valganciclovir 2-[(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)methoxy]-3-hydroxypropyl (2S)-2-amino-3-methylbutanoate HMDB0015548 HMDB C14H22N6O5 WPVFJKSGQUFQAP-GKAPJAKFSA-N CC(C)[C@H](N)C(=O)OCC(CO)OCN1C=NC2=C1NC(N)=NC2=O 920 0.819 944 990 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alpha amino acid esters 2.36
DOPA MSI2A InSource 1.111 198.0369 [M+H]+ 20 2.312 203169 0.956 L-Dopa (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid DOPA T3D3028 T3DB C9H11NO4 WTDRDQBEARUVNC-LURJTMIESA-N [H][C@](N)(CC1=CC(O)=C(O)C=C1)C(O)=O 379 0.655 705 917 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 1.41
TRIS(2-BUTOXYETHYL) PHOSPHATE MSI2A Regular 9.617 399.2506 [M+H]+ 20 2.055 719223 0.967 tris(2-butoxyethyl) phosphate tris(2-butoxyethyl) phosphate CHEBI:35038 ChEBI C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC 834 0.782 894 958 NIST17 MSMS Organic compounds Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Trialkyl phosphates 9.62
(Z)-7-[(1S,2R,3R)-2-[(E,3S)-4-CYCLOHEXYL-3-HYDROXY-BUT-1-ENYL]-3-HYDROXY-5-KETO-CYCLOPENTYL]HEPT-5-ENOIC ACID MSI2A Regular 7.961 361.2375 [M+H-H2O]+ 40 3.331 766796 0.917 8-iso-16-cyclohexyl-tetranor Prostaglandin E2 (Z)-7-[(1S,2R,3R)-2-[(E,3S)-4-cyclohexyl-3-hydroxy-but-1-enyl]-3-hydroxy-5-keto-cyclopentyl]hept-5-enoic acid 35027958 PubChem C22H34O5 WVYOVLOAXIHCDB-SSPFYIBPSA-N C1CCC(CC1)C[C@@H](/C=C/[C@H]2[C@@H](CC(=O)[C@H]2C/C=CCCCC(=O)O)O)O 595 0.662 714 782 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Eicosanoids Prostaglandins and related compounds 8.21
3-[N-(2-HYDROXYETHYL)ANILINO]PROPIONITRILE MSI2A InSource 4.32 209.1074 [M+H-C2H3N]+ 40 2.612 196877 0.446 Propanenitrile, 3-[(2-hydroxyethyl)phenylamino]- 3-[N-(2-hydroxyethyl)anilino]propionitrile 113349 PubChem C11H14N2O WZJJWQVBLSPALW-UHFFFAOYSA-N C1=CC=C(C=C1)N(CCC#N)CCO 714 0.668 811 942 NIST20 HighRes MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines Tertiary amines 5.03
(3S)-3-METHYL-OXACYCLOTETRADECAN-2-ONE MSI2A Regular 8.882 227.2004 [M+H]+ 20 3.399 3851481 0.756 (3S)-3-Methyl-oxacyclotetradecan-2-one (3S)-3-methyl-oxacyclotetradecan-2-one 7076633 PubChem C14H26O2 XAWSKPSSJADZMX-ZDUSSCGKSA-N C[C@H]1CCCCCCCCCCCOC1=O 828 0.798 840 913 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Macrolides and analogues Macrolides and analogues 9.46
3-METHYLDIOXYINDOLE MSI2A Regular 3.445 146.0601 [M+H-H2O]+ 40 2.878 328340 0.917 3-Methyldioxyindole 3-hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one 3-Methyldioxyindole HMDB0004186 HMDB C9H9NO2 XCHBYBKNFIOSBB-UHFFFAOYSA-N CC1(O)C(=O)NC2=CC=CC=C12 894 0.875 918 935 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Indolines Indolines 4.22
1,4,7,10,13,16-HEXAOXACYCLOOCTADECANE MSI2A InSource 5.082 459.2809 [M+H+NH3]+ 20 1.824 1062905 1 18-crown-6 1,4,7,10,13,16-hexaoxacyclooctadecane CHEBI:32397 ChEBI C12H24O6 XEZNGIUYQVAUSS-UHFFFAOYSA-N C1COCCOCCOCCOCCOCCO1 889 0.681 921 963 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Ethers Dialkyl ethers 4.71
(3S,8R,9S,10R,13S,14S)-3-HYDROXY-10,13-DIMETHYL-1,2,3,4,7,8,9,11,12,14-DECAHYDROCYCLOPENTA[A]PHENANTHREN-17-ONE MSI2A InSource 8.692 203.143 [M+H]+ 80 3.088 237991 0.757 3beta-hydroxyandrosta-5,15-dien-17-one (3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthren-17-one 11055279 PubChem C19H26O2 XGAZYVFYLADCPH-USOAJAOKSA-N C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C=CC4=O)C)O 799 0.72 849 959 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Androgens and derivatives 8.33
2-HYDROXY-3-(1H-INDOL-3-YL)PROPANOIC ACID MSI2A InSource 4.666 206.154 [M+H]+ 40 2.979 230099 0.397 Indolelactic acid 2-hydroxy-3-(1H-indol-3-yl)propanoic acid HMDB0000671 HMDB C11H11NO3 XGILAAMKEQUXLS-UHFFFAOYSA-N OC(CC1=CNC2=C1C=CC=C2)C(O)=O 758 0.684 808 967 NIST17 MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Indolyl carboxylic acids and derivatives 3.71
(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 8.287 271.1724 [M+NH4]+ 40 3.017 191127 0.438 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 829 0.735 855 975 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids 7.66
(4S)-4-AMINO-4-{[(1S)-1-CARBOXY-2-PHENYLETHYL]CARBAMOYL}BUTANOIC ACID MSI2A Regular 3.596 295.1294 [M+H]+ 20 1.712 900551 0.764 Glutamylphenylalanine (4S)-4-amino-4-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}butanoic acid HMDB0029156 HMDB C14H18N2O5 XMBSYZWANAQXEV-QWRGUYRKSA-N N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O 486 0.694 725 810 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 2.89
CIS-JASMONE MSI2A Regular 8.871 147.1168 [M+H-H2O]+ 40 2.476 78641 0.582 (Z)-3-Methyl-2-(2-pentenyl)-2-cyclopenten-1-one 3-methyl-2-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-one cis-Jasmone HMDB0035601 HMDB C11H16O XMLSXPIVAXONDL-PLNGDYQASA-N CCC=C/CC1=C(C)CCC1=O 681 0.721 858 884 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Cyclic ketones 8
2-[(2-AMMONIOACETYL)AMINO]HEXANOATE MSI2A Regular 1.585 132.1016 [M+H-C2H3NO]+ 20 0.346 84599762 0.958 2-(2-azaniumylethanoylamino)hexanoate 2-[(2-ammonioacetyl)amino]hexanoate 53448595 PubChem C8H16N2O3 XVUIZOUTLADVIH-UHFFFAOYSA-N CCCCC(C(=O)[O-])NC(=O)C[NH3+] 604 0.828 982 999 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 1.22
(9Z,14Z)-12,13,16-TRIHYDROXYOCTADECA-9,14-DIENOIC ACID METHYL ESTER MSI2A Regular 8.272 307.2269 [M+H-2H2O]+ 40 2.907 800562 0.692 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 863 0.818 902 936 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives 8.86
TRIPHENYL PHOSPHATE MSI2A Regular 8.963 327.0783 [M+H]+ 40 2.366 861400 0.808 triphenyl phosphate triphenyl phosphate Triphenyl phosphate CHEBI:35033 ChEBI C18H15O4P XZZNDPSIHUTMOC-UHFFFAOYSA-N O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1 932 0.802 955 972 MONA Organic compounds Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Aryl phosphotriesters 8.61
DIMETHYLARGININE MSI2A InSource 0.703 203.0524 [M+H]+ 40 0.956 898779 0.822 Asymmetric dimethylarginine (2S)-2-amino-5-[(E)-[amino(dimethylamino)methylidene]amino]pentanoic acid Dimethylarginine HMDB0001539 HMDB C8H18N4O2 YDGMGEXADBMOMJ-LURJTMIESA-N N[C@@H](CCCN=C(/N)N(C)C)C(O)=O 530 0.741 957 983 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Arginine and derivatives 1.12
1-CYCLOHEXYL-3-(2-PHENYLETHYL)UREA MSI2A Regular 7.51 105.0698 [M+H-C7H14N2O]+ 40 1.604 113828 0.447 1-cyclohexyl-3-(2-phenylethyl)urea CHEBI:108334 ChEBI C15H22N2O YJAMPQZPTKVFIU-UHFFFAOYSA-N C1CCC(CC1)NC(=O)NCCC2=CC=CC=C2 405 0.777 601 967 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives NA Benzene and substituted derivatives 7.25
4-ISOPROPYLCYCLOHEXANECARBOXYLIC ACID MSI2A InSource 7.415 211.1329 [M+H]+ 40 3.123 136591 0.795 trans-4-Isopropylcyclohexanecarboxylic acid 4-isopropylcyclohexanecarboxylic acid 81526 PubChem C10H18O2 YRQKWRUZZCBSIG-UHFFFAOYSA-N CC(C)C1CCC(CC1)C(=O)O 631 0.665 702 961 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Monoterpenoids Menthane monoterpenoids 7.41
(3S,5S,8R,9S,10S,13S,14S)-3-HYDROXY-10,13-DIMETHYL-1-METHYLENE-3,4,5,6,7,8,9,11,12,14,15,16-DODECAHYDRO-2H-CYCLOPENTA[A]PHENANTHREN-17-ONE MSI2A Regular 9.558 303.2319 [M+H]+ 40 3.15 129021 0.629 UNII-64ISP9XR7D (3S,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1-methylene-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-2H-cyclopenta[a]phenanthren-17-one 21122995 PubChem C20H30O2 YSEVFKWFUGTGAQ-MCMLKMLFSA-N C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC[C@@H]4[C@@]3(C(=C)C[C@H](C4)O)C 614 0.69 746 881 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Androgens and derivatives 8.83
3-METHYL-6-(PROPAN-2-YL)CYCLOHEX-2-EN-1-ONE MSI2A InSource 7.156 410.1493 [M+H]+ 40 2.628 639120 0.515 Piperitone 3-methyl-6-(propan-2-yl)cyclohex-2-en-1-one HMDB0034975 HMDB C10H16O YSTPAHQEHQSRJD-UHFFFAOYSA-N CC(C)C1CCC(C)=CC1=O 761 0.776 862 926 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Monoterpenoids Menthane monoterpenoids 8.13
2-CYCLOHEXYL-2-OXIDANYL-2-PHENYL-ETHANOIC ACID MSI2A InSource 7.787 315.1591 [M+H-CH4O3]+ 40 3.303 171299 0.727 2-Cyclohexyl-2-hydroxy-2-phenylacetic acid 2-cyclohexyl-2-oxidanyl-2-phenyl-ethanoic acid 97700 PubChem C14H18O3 YTRNSQPXEDGWMR-UHFFFAOYSA-N C1CCC(CC1)C(C2=CC=CC=C2)(C(=O)O)O 635 0.741 735 918 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives NA Benzene and substituted derivatives 7.6
EMPENTHRIN MSI2A Regular 9.466 275.2003 [M+H]+ 40 3.529 595104 0.595 Empenthrin CHEBI:81804 ChEBI C18H26O2 YUGWDVYLFSETPE-JLHYYAGUSA-N CCC=C(/C)C(OC(=O)C1C(C=C(C)C)C1(C)C)C#C 745 0.78 841 940 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Monoterpenoids Monocyclic monoterpenoids 9.66
(E)-3-(5-ISOPROPYL-3-KETO-4,5,6,7-TETRAHYDRO-1H-ISOBENZOFURAN-4-YL)-2-METHYLOL-ACRYLIC ACID MSI2A InSource 8.003 249.1469 [M+H]+ 40 3.252 194862 0.438 MCULE-5787926051 (E)-3-(5-isopropyl-3-keto-4,5,6,7-tetrahydro-1H-isobenzofuran-4-yl)-2-methylol-acrylic acid 45782757 PubChem C15H20O5 YWASZTJGPFRWMW-BJMVGYQFSA-N CC(C)C1CCC2=C(C1/C=C(CO)/C(=O)O)C(=O)OC2 696 0.674 763 937 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene lactones Terpene lactones 7.62
3,4-DIHYDROISOCARBOSTYRIL MSI2A Regular 5.233 148.0756 [M+H]+ 40 2.522 177282 0.83 3,4-Dihydroisoquinolin-1(2H)-one 3,4-dihydroisocarbostyril 150896 PubChem C9H9NO YWPMKTWUFVOFPL-UHFFFAOYSA-N C1CNC(=O)C2=CC=CC=C21 778 0.74 872 924 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Isoquinolines and derivatives Isoquinolones and derivatives Isoquinolones and derivatives 4.37
MYRISTOLEIC ACID MSI2A Regular 9.354 227.2002 [M+H]+ 20 3.297 260481 0.651 Myristoleic acid (9Z)-tetradec-9-enoic acid Myristoleic acid HMDB0002000 HMDB C14H26O2 YWWVWXASSLXJHU-WAYWQWQTSA-N CCCCC=C/CCCCCCCC(O)=O 559 0.77 709 839 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 9.69
7-OXABICYCLO[4.1.0]HEPTANE-3-CARBOXYLIC ACID 7-OXABICYCLO[4.1.0]HEPTAN-3-YLMETHYL ESTER MSI2A InSource 7.168 393.1909 [M+H]+ 20 2.122 6816834 0.948 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 483 0.667 705 807 MONA Organic compounds Organoheterocyclic compounds Oxepanes Oxepanes 6.23
6-HEXYLOXAN-2-ONE MSI2A InSource 7.352 185.1147 [M+H-H2O]+ 20 2.947 351816 0.643 6-Hexyltetrahydro-2H-pyran-2-one 6-hexyloxan-2-one HMDB0036784 HMDB C11H20O2 YZRXRLLRSPQHDK-UHFFFAOYSA-N CCCCCCC1CCCC(=O)O1 595 0.69 648 933 NIST17 MSMS Organic compounds Organoheterocyclic compounds Lactones Delta valerolactones Delta valerolactones 8.04
3-SEC-BUTYL-2,3,6,7,8,8A-HEXAHYDROPYRROLO[1,2-A]PYRAZINE-1,4-QUINONE MSI2A Regular 4.677 211.1441 [M+H]+ 40 1.191 568852 0.64 Cyclo-Ile-Pro-diketopiperazine 3-sec-butyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-quinone 6428988 PubChem C11H18N2O2 ZDACRNZBFJOLTC-UHFFFAOYSA-N CCC(C)C1C(=O)N2CCCC2C(=O)N1 390 0.69 895 947 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 5.16
(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-DIHYDROXY-10,13-DIMETHYL-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL]VALERIC ACID METHYL ESTER MSI2A InSource 9.294 295.2256 [M+H-H2O]+ 40 3.136 125714 0.635 Methyl 7-Deoxycholate (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]valeric acid methyl ester 229346 PubChem C25H42O4 ZHUOOEGSSFNTNP-JMKDMENQSA-N C[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 639 0.667 741 903 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Dihydroxy bile acids, alcohols and derivatives 9.95
(3S)-3-[(1S,4R)-4-METHYL-1-(2-METHYLPROPANOYL)-3-OXOCYCLOHEXYL]BUTANOIC ACID MSI2A Regular 8.204 269.1741 [M+H]+ 20 3.929 3029533 0.63 Acoric acid (3S)-3-[(1S,4R)-4-methyl-1-(2-methylpropanoyl)-3-oxocyclohexyl]butanoic acid HMDB0038165 HMDB C15H24O4 ZIOCYJNRYIRTQD-ZETOZRRWSA-N CC(C)C(=O)[C@]1(CC[C@@H](C)C(=O)C1)[C@@H](C)CC(O)=O 549 0.742 636 776 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Monoterpenoids Menthane monoterpenoids 7.64
N-(1-ADAMANTYL)QUINOXALINE-2-CARBOXAMIDE MSI2A InSource 7.17 411.2211 [M+Na]+ 40 3.106 195443 0.603 NPS 2390 N-(1-adamantyl)quinoxaline-2-carboxamide 7067728 PubChem C19H21N3O ZKFVOZCCAXQXBU-UHFFFAOYSA-N C1C2CC3CC1CC(C2)(C3)NC(=O)C4=NC5=CC=CC=C5N=C4 653 0.661 726 921 NIST17 MSMS Organic compounds Organoheterocyclic compounds Diazanaphthalenes Benzodiazines Quinoxalines 6.84
2,5,8,11-TETRAOXATRIDECAN-13-OL MSI2A InSource 3.744 209.0783 [M+H]+ 20 2.469 253466 0.437 5S,6S-epoxy-15R-hydroxy-ETE 2,5,8,11-tetraoxatridecan-13-ol HMDB0062236 HMDB C9H20O5 ZNYRFEPBTVGZDN-UHFFFAOYSA-N COCCOCCOCCOCCO 500 0.718 779 980 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Ethers Polyethylene glycols 4.23
BIS(2,6-DIMETHYLHEPTAN-4-YL) BENZENE-1,2-DICARBOXYLATE MSI2A InSource 11.08 391.2843 [M+H]+ 40 2.081 133808 0.781 Bis(2,6-dimethylheptan-4-yl) benzene-1,2-dicarboxylate bis(2,6-dimethylheptan-4-yl) benzene-1,2-dicarboxylate 57003681 PubChem C26H42O4 ZTIBSRHEQOIADA-UHFFFAOYSA-N CC(C)CC(CC(C)C)OC(=O)C1=CC=CC=C1C(=O)OC(CC(C)C)CC(C)C 659 0.668 836 997 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Benzoic acid esters 10.96
2,5,8,11,14-PENTAOXAPENTADECANE MSI2A Regular 4.773 223.154 [M+H]+ 20 2.271 589291 0.571 Tetraglyme 2,5,8,11,14-pentaoxapentadecane DB14000 DrugBank C10H22O5 ZUHZGEOKBKGPSW-UHFFFAOYSA-N COCCOCCOCCOCCOC 401 0.687 779 991 MONA Organic compounds Organic oxygen compounds Organooxygen compounds Ethers Dialkyl ethers 4.73
7A,17-DIMETHYL-5B-ANDROSTANE-3A,17B-DIOL MSI2A InSource 8.278 307.2268 [M+H-H2O]+ 40 2.842 144318 0.692 7a,17-dimethyl-5b-Androstane-3a,17b-diol (1S,2S,5R,7R,9R,10R,11S,14S,15S)-2,9,14,15-tetramethyltetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadecane-5,14-diol HMDB0006013 HMDB C21H36O2 ZWQUPIDNCOVROC-HEEAJRSSSA-N [H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@H](C)C[C@]2([H])C[C@H](O)CC[C@]12C 680 0.672 758 954 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Androgens and derivatives 9.22
2,5-DITERT-BUTYL-P-BENZOQUINONE MSI2A Regular 8.361 221.1534 [M+H]+ 40 3.011 196074 0.491 2,5-Di-tert-butyl-1,4-benzoquinone 2,5-ditert-butyl-p-benzoquinone 17161 PubChem C14H20O2 ZZYASVWWDLJXIM-UHFFFAOYSA-N CC(C)(C)C1=CC(=O)C(=CC1=O)C(C)(C)C 540 0.667 748 861 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds P-benzoquinones 8.65
2-(7-HYDROXY-6-METHYL-OCTYL)-2H-FURAN-5-ONE MSI2B Regular 6.241 209.1533 [M+H-H2O]+ 20 2.907 170140 0.371 2-(7-Hydroxy-6-methyloctyl)-2H-furan-5-one 2-(7-hydroxy-6-methyl-octyl)-2H-furan-5-one 58370762 PubChem C13H22O3 AEPMKZIOUKHDOO-UHFFFAOYSA-N CC(CCCCCC1C=CC(=O)O1)C(C)O 223 0.657 398 808 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty alcohols Fatty alcohols 8.22
1,2,3,3-TETRAMETHYLNORBORNAN-2-OL MSI2B Regular 5.522 109.1011 [M+H-C3H8O]+ 40 2.692 89431 0.688 1,2,3,3-Tetramethylbicyclo[2.2.1]heptan-2-ol 1,2,3,3-tetramethylnorbornan-2-ol 12648890 PubChem C11H20O AJVKAPQCJKEUSG-UHFFFAOYSA-N CC1(C2CCC(C2)(C1(C)O)C)C 780 0.67 860 922 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Monoterpenoids Bicyclic monoterpenoids 7.96
SEBACIC ACID DIMETHYL ESTER MSI2B Regular 6.663 231.159 [M+H]+ 20 2.829 589015 0.511 DIMETHYL SEBACATE sebacic acid dimethyl ester 7829 PubChem C12H22O4 ALOUNLDAKADEEB-UHFFFAOYSA-N COC(=O)CCCCCCCCC(=O)OC 769 0.745 837 939 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty acid methyl esters 7.86
INDOLINE-4-CARBOXYLIC ACID METHYL ESTER MSI2B Regular 3.19 146.0599 [M+H-CH4O]+ 80 2.205 1740424 0.946 Methyl indoline-4-carboxylate indoline-4-carboxylic acid methyl ester 16244442 PubChem C10H11NO2 AOWXPFSYLFDFHC-UHFFFAOYSA-N COC(=O)C1=C2CCNC2=CC=C1 933 0.852 954 958 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Indolecarboxylic acids and derivatives Indolecarboxylic acids 4.51
N-PHENYLBENZENE-1,4-DIAMINE MSI2B Regular 4.14 185.1073 [M+H]+ 40 3.34 366561 0.397 p-aminodiphenylamine N-phenylbenzene-1,4-diamine CHEBI:59038 ChEBI C12H12N2 ATGUVEKSASEFFO-UHFFFAOYSA-N Nc1ccc(Nc2ccccc2)cc1 629 0.699 791 920 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Aniline and substituted anilines Aniline and substituted anilines 5.33
ADIPIC ACID BIS(7-METHYLOCTYL) ESTER MSI2B Regular 3.947 129.0548 [M+H-C18H38O]+ 20 2.778 689231 0.289 Diisononyl adipate adipic acid bis(7-methyloctyl) ester 6427097 PubChem C24H46O4 AYWLCKHHUFBVGJ-UHFFFAOYSA-N CC(C)CCCCCCOC(=O)CCCCC(=O)OCCCCCCC(C)C 312 0.692 377 712 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty alcohol esters Fatty alcohol esters 11.4
3-[(E)-2-NITROPROP-1-ENYL]-1H-INDOLE MSI2B Regular 2.931 146.0599 [M+H-C2H3NO]+ 40 1.977 518064 0.95 3-[(E)-2-Nitro-1-propenyl]-1H-indole 3-[(E)-2-nitroprop-1-enyl]-1H-indole 5291187 PubChem C11H10N2O2 BPAQTDYDNBMYAM-SOFGYWHQSA-N C/C(=CC1=CNC2=CC=CC=C21)/[N+](=O)[O-] 874 0.788 954 999 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Indoles Indoles 6.02
ASPIRIN MSI2B Regular 7.449 181.0495 [M+H]+ 20 0.639 21290373 0.998 Aspirin 2-(acetyloxy)benzoic acid Aspirin HMDB0001879 HMDB C9H8O4 BSYNRYMUTXBXSQ-UHFFFAOYSA-N CC(=O)OC1=CC=CC=C1C(O)=O 752 0.792 998 998 MONA Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Acylsalicylic acids 5.09
5BETA-ANDROSTANE-3BETA,17BETA-DIOL MSI2B Regular 10.406 275.2367 [M+H-H2O]+ 40 3.102 183942 0.657 5beta-androstane-3beta,17beta-diol 5beta-androstane-3beta,17beta-diol LMST02020078 LipidMaps C19H32O2 CBMYJHIOYJEBSB-VXZRPZIYSA-N C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@@]2(C[C@H](C1)O)[H])[H])(CC[C@@H]4O)[H])C)[H])C 711 0.691 768 906 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Androgens and derivatives 8.84
2-(O-TOLYL)AZEPANE MSI2B Regular 8.232 105.0698 [M+H-C5H11N]+ 40 1.959 555064 0.627 2-(2-Methylphenyl)azepane 2-(o-tolyl)azepane 4214352 PubChem C13H19N CIBNCGKWGANWBA-UHFFFAOYSA-N CC1=CC=CC=C1C2CCCCCN2 825 0.888 904 950 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Azepanes Azepanes 5.88
3-(2-HYDROXYPHENYL)PROPANOIC ACID MSI2B Regular 2.373 149.0595 [M+H-H2O]+ 40 2.092 1338615 0.797 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 938 0.812 959 978 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Phenylpropanoic acids NA Phenylpropanoic acids 4.38
3-HYDROXYADAMANTANE-1-CARBOXYLIC ACID MSI2B Regular 6.801 179.1065 [M+H-H2O]+ 40 3.057 197382 0.467 3-Hydroxyadamantane-1-carboxylic acid 3-hydroxyadamantane-1-carboxylic acid 2736518 PubChem C11H16O3 CJJMAWPEZKYJAP-UHFFFAOYSA-N C1C2CC3(CC1CC(C2)(C3)O)C(=O)O 496 0.659 723 908 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Alcohols and polyols Tertiary alcohols 5.8
(2E)-1-(2,6-DIHYDROXY-4-METHOXYPHENYL)-3-PHENYLPROP-2-EN-1-ONE MSI2B Regular 2.356 131.049 [M+H-C7H8O3]+ 40 1.667 1472379 0.625 Pinostrobin chalcone (2E)-1-(2,6-dihydroxy-4-methoxyphenyl)-3-phenylprop-2-en-1-one HMDB0033702 HMDB C16H14O4 CUGDOWNTXKLQMD-BQYQJAHWSA-N COC1=CC(O)=C(C(=O)C=CC2=CC=CC=C2)C(O)=C1 965 0.855 977 981 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Linear 1,3-diarylpropanoids Chalcones and dihydrochalcones 2'-Hydroxychalcones 8.28
2-(DIMETHYLAMINO)BENZALDEHYDE MSI2B Regular 6.19 150.0912 [M+H]+ 40 1.932 2571033 0.85 2-(Dimethylamino)benzaldehyde 2-(dimethylamino)benzaldehyde 34289 PubChem C9H11NO DGPBVJWCIDNDPN-UHFFFAOYSA-N CN(C)C1=CC=CC=C1C=O 915 0.821 923 933 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoyl derivatives Benzoyl derivatives 4.61
(2S)-2-AMINO-3-(4-HYDROXYPHENYL)PROPIONIC ACID TERT-BUTYL ESTER MSI2B Regular 8.883 221.1171 [M+H-NH3]+ 40 3.101 256911 0.756 Tert-Butyl L-tyrosinate (2S)-2-amino-3-(4-hydroxyphenyl)propionic acid tert-butyl ester 6950582 PubChem C13H19NO3 DIGHFXIWRPMGSA-NSHDSACASA-N CC(C)(C)OC(=O)[C@H](CC1=CC=C(C=C1)O)N 690 0.689 795 877 NIST20 HighRes MSMS 5.22
N-(2,5-DIMETHYLPHENYL)-2-ETHYL-HEXANAMIDE MSI2B Regular 3.032 122.0963 [M+H-C8H14O]+ 40 1.571 3568700 0.874 N-(2,5-Dimethylphenyl)-2-ethylhexanamide N-(2,5-dimethylphenyl)-2-ethyl-hexanamide 4050702 PubChem C16H25NO DTOICEAICUKOKO-UHFFFAOYSA-N CCCCC(CC)C(=O)NC1=C(C=CC(=C1)C)C 883 0.809 941 954 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Anilides Anilides 8.84
PHENYLACETALDEHYDE MSI2B Regular 2.352 103.0541 [M+H-H2O]+ 80 1.129 2216103 0.962 Phenylacetaldehyde 2-phenylacetaldehyde Phenylacetaldehyde HMDB0006236 HMDB C8H8O DTUQWGWMVIHBKE-UHFFFAOYSA-N O=CCC1=CC=CC=C1 654 0.83 880 881 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenylacetaldehydes Phenylacetaldehydes 5.97
OXYBENZONE MSI2B Regular 8.541 229.0859 [M+H]+ 40 2.103 8609654 0.974 Oxybenzone 2-benzoyl-5-methoxyphenol Oxybenzone HMDB0015497 HMDB C14H12O3 DXGLGDHPHMLXJC-UHFFFAOYSA-N COC1=CC(O)=C(C=C1)C(=O)C1=CC=CC=C1 800 0.813 872 980 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzophenones Benzophenones 7.45
2-[[2-(1H-INDOL-3-YL)ACETYL]AMINO]PROPIONIC ACID MSI2B Regular 2.917 130.0651 [M+H-C4H7NO3]+ 40 2.581 149790 0.379 N-(1H-Indol-3-ylacetyl)alanine 2-[[2-(1H-indol-3-yl)acetyl]amino]propionic acid 3398622 PubChem C13H14N2O3 FBDCJLXTUCMFLF-UHFFFAOYSA-N CC(C(=O)O)NC(=O)CC1=CNC2=CC=CC=C21 718 0.654 799 963 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 4.25
(E)-3,10-DIHYDROXY-4,9-DIMETHYL-DODEC-6-ENEDIOIC ACID MSI2B Regular 7.162 271.154 [M+H-H2O]+ 40 2.771 230943 0.64 (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 402 0.678 728 811 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 5.9
2-(2-AMINO-3-METHYLBUTANAMIDO)-3-PHENYLPROPANOIC ACID MSI2B Regular 2.349 166.0861 [M+H-C5H9NO]+ 40 1.833 184765302 0.969 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 933 0.847 935 946 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 4.7
6-METHOXY-1H-BENZIMIDAZOLE-2-CARBOXYLIC ACID MSI2B Regular 5.101 193.0608 [M+H]+ 20 1.887 942370 0.889 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 549 0.653 863 980 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Benzimidazoles Benzimidazoles 3.73
2-[4-(2-METHYLPROPYL)PHENYL]PROPANOIC ACID MSI2B Regular 7.113 207.1375 [M+H]+ 20 3.154 330408 0.475 Ibuprofen 2-[4-(2-methylpropyl)phenyl]propanoic acid HMDB0001925 HMDB C13H18O2 HEFNNWSXXWATRW-UHFFFAOYSA-N CC(C)CC1=CC=C(C=C1)C(C)C(O)=O 274 0.663 409 735 MONA Organic compounds Phenylpropanoids and polyketides Phenylpropanoic acids NA Phenylpropanoic acids 8.52
ADIPIC ACID DIHEXYL ESTER MSI2B Regular 3.471 129.0544 [M+H-C12H26O]+ 20 1.684 1213080 0.869 Dihexyl adipate adipic acid dihexyl ester 8046 PubChem C18H34O4 HHECSPXBQJHZAF-UHFFFAOYSA-N CCCCCCOC(=O)CCCCC(=O)OCCCCCC 716 0.697 847 872 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty acid esters 10.31
12-(CYCLOHEXYLCARBAMOYLAMINO)LAURIC ACID MSI2B Regular 7.228 216.1955 [M+H-C7H11NO]+ 20 3.169 368155 0.973 CUDA 12-(cyclohexylcarbamoylamino)lauric acid 22978774 PubChem C19H36N2O3 HPTJABJPZMULFH-UHFFFAOYSA-N C1CCC(CC1)NC(=O)NCCCCCCCCCCCC(=O)O 724 0.71 788 832 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 9.25
N,N-BIS(PHENYLMETHYL)-N'-PROP-2-ENYLCARBAMIMIDOTHIOIC ACID MSI2B Regular 12.4 198.1274 [M+H-C4H5NS]+ 20 1.213 447191 0.774 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 704 0.807 943 989 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzene and substituted derivatives 6.7
N-BUTYLBENZENESULFONAMIDE MSI2B Regular 12.567 214.0896 [M+H]+ 20 2.534 204973 0.534 N-Butyl-Benzenesulfonamide N-butylbenzenesulfonamide DB02055 DrugBank C10H15NO2S IPRJXAGUEGOFGG-UHFFFAOYSA-N CCCCNS(=O)(=O)C1=CC=CC=C1 374 0.674 718 909 MONA Organic compounds Benzenoids Benzene and substituted derivatives Benzenesulfonamides Benzenesulfonamides 5.82
(Z)-2-OCT-7-ENYLPENT-2-ENEDIOIC ACID MSI2B Regular 6.573 195.1378 [M+H-CH2O2]+ 20 2.832 964712 0.551 (Z)-2-Oct-7-enylpent-2-enedioic acid (Z)-2-oct-7-enylpent-2-enedioic acid 125416081 PubChem C13H20O4 IQDBNCDDNJCNDB-LUAWRHEFSA-N C=CCCCCCC/C(=C/CC(=O)O)/C(=O)O 503 0.678 630 764 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 8.17
PRO PHE MSI2B Regular 5.044 245.1285 [M+H-H2O]+ 40 2.123 449695 0.537 Pro Phe METLIN:23690 METLIN C14H18N2O3 IWIANZLCJVYEFX-UHFFFAOYSA-N C1C(NCC1)C(=O)NC(C(=O)O)C[C]2[CH][CH][CH][CH][CH]2 750 0.706 918 965 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 2.88
3-METHYL-6-SEC-BUTYL-PIPERAZINE-2,5-QUINONE MSI2B Regular 4.262 185.1283 [M+H]+ 20 2.644 390497 0.55 Cyclo(Ile-Ala) 3-methyl-6-sec-butyl-piperazine-2,5-quinone 45359405 PubChem C9H16N2O2 JDRIJDPCYNFZIT-UHFFFAOYSA-N CCC(C)C1C(=O)NC(C(=O)N1)C 635 0.687 707 945 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 5.41
3-(7-METHYLOCTYL)-3,6-DIHYDRO-1H-FURO[3,4-C]FURAN-4-ONE MSI2B Regular 4.335 183.1011 [M+H-C5H10]+ 20 3.105 248034 0.485 3-(7-Methyloctyl)-3,6-dihydro-1H-furo[3,4-c]furan-4-one 3-(7-methyloctyl)-3,6-dihydro-1H-furo[3,4-c]furan-4-one 45359298 PubChem C15H24O3 JOCZSYMETZMYCX-UHFFFAOYSA-N CC(C)CCCCCCC1C2=C(CO1)COC2=O 369 0.681 569 722 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Furofurans Furofurans 8.59
4-{1-HYDROXY-2-[(PROPAN-2-YL)AMINO]ETHYL}BENZENE-1,2-DIOL MSI2B Regular 8.209 194.1176 [M+H-H2O]+ 40 2.725 254780 0.676 Isoproterenol 4-{1-hydroxy-2-[(propan-2-yl)amino]ethyl}benzene-1,2-diol HMDB0015197 HMDB C11H17NO3 JWZZKOKVBUJMES-UHFFFAOYSA-N CC(C)NCC(O)C1=CC(O)=C(O)C=C1 671 0.651 818 866 NIST17 MSMS Organic compounds Benzenoids Phenols Benzenediols Catechols 3.1
THIAMINE MSI2B Regular 0.72 265.1114 [Cat]+ 20 0.848 1515048 0.842 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 723 0.682 978 999 NIST17 MSMS Organic compounds Organoheterocyclic compounds Diazines Pyrimidines and pyrimidine derivatives Thiamines 1.96
3-METHOXYCYCLOHEXANECARBOXYLIC ACID MSI2B Regular 7.224 141.0907 [M+H-H2O]+ 20 1.663 1140780 0.787 3-methoxycyclohexanecarboxylic acid 3-methoxycyclohexanecarboxylic acid 3702280 PubChem C8H14O3 KAWNRNMMEKTYGM-UHFFFAOYSA-N COC1CCCC(C1)C(=O)O 697 0.759 865 946 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acids Carboxylic acids 4.32
8-[(E)-3-HYDROXYBUT-1-ENYL]-1,5-DIMETHYL-6-OXABICYCLO[3.2.1]OCTANE-3,8-DIOL MSI2B Regular 6.318 207.1374 [M+H-2H2O]+ 20 3.416 694426 0.683 8-[(E)-3-Hydroxybut-1-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octane-3,8-diol 8-[(E)-3-hydroxybut-1-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octane-3,8-diol 75368776 PubChem C13H22O4 KCLMUIFNZXEZFL-SNAWJCMRSA-N CC(/C=C/C1(C2(CC(CC1(OC2)C)O)C)O)O 470 0.728 676 833 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Oxepanes Oxepanes 4.04
N-(4-ANILINOPHENYL)-4-METHYL-BENZENESULFONAMIDE MSI2B Regular 4.179 184.0995 [M+H-C7H7SO2]+ 80 2.474 431086 0.834 Benzenesulfonamide, 4-methyl-N-[4-(phenylamino)phenyl]- N-(4-anilinophenyl)-4-methyl-benzenesulfonamide 66856 PubChem C19H18N2O2S KEZPMZSDLBJCHH-UHFFFAOYSA-N CC1=CC=C(C=C1)S(=O)(=O)NC2=CC=C(C=C2)NC3=CC=CC=C3 608 0.716 850 890 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Toluenes Tosyl compounds 8.06
5-[(E)-3-HYDROXY-3-METHYL-BUT-1-ENYL]-2-METHYL-CYCLOHEX-5-ENE-1,2,4-TRIOL MSI2B Regular 6.078 193.1218 [M+H-2H2O]+ 20 2.788 355209 0.668 5-[(E)-3-Hydroxy-3-methylbut-1-enyl]-2-methylcyclohex-5-ene-1,2,4-triol 5-[(E)-3-hydroxy-3-methyl-but-1-enyl]-2-methyl-cyclohex-5-ene-1,2,4-triol 23846553 PubChem C12H20O4 KLZSJMCXTDLPSF-SNAWJCMRSA-N CC1(CC(C(=CC1O)/C=C/C(C)(C)O)O)O 385 0.68 619 746 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Alcohols and polyols Cyclic alcohols and derivatives 3.63
[(2R,3R,5R)-5-ADENIN-9-YL-4-HYDROXY-2-METHYLOL-TETRAHYDROFURAN-3-YL] DIHYDROGEN PHOSPHATE MSI2B Regular 1.849 136.0618 [M+H-C5H9O7P]+ 40 2.255 393243 0.879 [(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] dihydrogen phosphate [(2R,3R,5R)-5-adenin-9-yl-4-hydroxy-2-methylol-tetrahydrofuran-3-yl] dihydrogen phosphate 57879900 PubChem C10H14N5O7P LNQVTSROQXJCDD-HMEJCUHCSA-N C1=NC(=C2C(=N1)N(C=N2)[C@H]3C([C@H]([C@H](O3)CO)OP(=O)(O)O)O)N 478 0.668 823 967 NIST17 MSMS Organic compounds Nucleosides, nucleotides, and analogues Ribonucleoside 3'-phosphates NA Ribonucleoside 3'-phosphates 0.75
N-(O-CUMENYLTHIOCARBAMOYL)BENZAMIDE MSI2B Regular 2.328 122.06 [M+H-C10H11NS]+ 40 2.494 132993 0.435 N-{[2-(Propan-2-yl)phenyl]carbamothioyl}benzamide N-(o-cumenylthiocarbamoyl)benzamide 2304381 PubChem C17H18N2OS LTLZZOKXEJJRIP-UHFFFAOYSA-N CC(C)C1=CC=CC=C1NC(=S)NC(=O)C2=CC=CC=C2 761 0.657 844 947 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives N-phenylthioureas N-acyl-phenylthioureas 8.52
(5E,9E)-6,10,14-TRIMETHYLPENTADECA-5,9,13-TRIEN-2-ONE MSI2B Regular 9.766 263.237 [M+H]+ 40 3.123 195124 0.407 farnesyl acetone (5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-one CHEBI:67252 ChEBI C18H30O LTUMRKDLVGQMJU-IUBLYSDUSA-N CC(=O)CCC=C(/C)CCC=C(/C)CCC=C(C)C 561 0.673 663 933 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Acyclic diterpenoids 10.84
TRENBOLONE MSI2B Regular 9.478 271.1692 [M+H]+ 80 3.956 1684828 0.625 Trenbolone CHEBI:35018 ChEBI C18H22O2 MEHHPFQKXOUFFV-OWSLCNJRSA-N C[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2O 676 0.769 756 863 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Estrogens and derivatives 7.71
2-[(2R)-2-HYDROXYCYCLOHEXYL]ACETIC ACID MSI2B Regular 5.783 141.0907 [M+H-H2O]+ 20 2.852 401834 0.463 2-[(2R)-2-Hydroxycyclohexyl]acetic acid 2-[(2R)-2-hydroxycyclohexyl]acetic acid 22851086 PubChem C8H14O3 MRYQHECIEBLERJ-COBSHVIPSA-N C1CCC([C@@H](C1)O)CC(=O)O 392 0.663 594 945 NIST20 HighRes MSMS 4.17
PHOSPHORIC ACID MSI2B Regular 0.595 98.9838 [M+H]+ 80 0.842 3796992 0.929 Hydrogen phosphate phosphoric acid Phosphoric acid HMDB0000973 HMDB H3O4P NBIIXXVUZAFLBC-UHFFFAOYSA-N OP(O)(O)=O 610 0.98 999 999 MONA Inorganic compounds Homogeneous non-metal compounds Non-metal oxoanionic compounds Non-metal phosphates Non-metal phosphates NA
N-[[4-(TRIFLUOROMETHYL)PHENYL]THIOCARBAMOYL]BENZAMIDE MSI2B Regular 2.425 122.0601 [M+H-C8H4F3NS]+ 40 1.969 106465 0.443 1-Benzoyl-3-[4-(trifluoromethyl)phenyl]thiourea N-[[4-(trifluoromethyl)phenyl]thiocarbamoyl]benzamide 702382 PubChem C15H11F3N2OS NCVFSEWBZJRTPZ-UHFFFAOYSA-N C1=CC=C(C=C1)C(=O)NC(=S)NC2=CC=C(C=C2)C(F)(F)F 589 0.747 793 874 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives N-phenylthioureas N-acyl-phenylthioureas 8
N-(PROPYLTHIOCARBAMOYL)BENZAMIDE MSI2B Regular 2.55 122.0601 [M+H-C4H7NS]+ 40 2.4 136526 0.537 N-(Propylcarbamothioyl)benzamide N-(propylthiocarbamoyl)benzamide 2246114 PubChem C11H14N2OS NGJWZINEOWULII-UHFFFAOYSA-N CCCNC(=S)NC(=O)C1=CC=CC=C1 671 0.675 809 973 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Benzoic acids and derivatives 6.39
APHIDICOLIN MSI2B Regular 9.762 303.232 [M+H-2H2O]+ 40 3.009 680164 0.892 aphidicolin (3R,4R,4aR,6aS,8R,9R,11aS,11bS)-4,9-bis(hydroxymethyl)-4,11b-dimethyltetradecahydro-8,11a-methanocyclohepta[a]naphthalene-3,9-diol Aphidicolin CHEBI:2766 ChEBI C20H34O4 NOFOAYPPHIUXJR-APNQCZIXSA-N [C@]12([C@]([C@@]([C@@H](CC1)O)(CO)C)(CC[C@@]3([C@@]24CC[C@]([C@H](C3)C4)(O)CO)[H])[H])C 872 0.819 900 955 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Aphidicolane and stemodane diterpenoids 7.68
(2-AMINO-6-CHLORO-PYRIMIDIN-4-YL)-(4-METHYLBENZYL)AMINE MSI2B Regular 8.004 105.0698 [M+H-C4H5ClN4]+ 40 2.108 435783 0.553 6-Chloro-4-N-[(4-Methylphenyl)methyl]pyrimidine-2,4-Diamine (2-amino-6-chloro-pyrimidin-4-yl)-(4-methylbenzyl)amine 14257437 PubChem C12H13ClN4 NOJKOTBYOAEOFZ-UHFFFAOYSA-N CC1=CC=C(C=C1)CNC2=CC(=NC(=N2)N)Cl 773 0.811 855 971 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzylamines Benzylamines 5.84
2-(DIBENZYLCARBAMOYL)BENZOIC ACID MSI2B Regular 4.598 198.1275 [M+H-C8H4O3]+ 20 0.83 3174490 0.96 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 861 0.964 981 986 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Benzamides 8.05
(2S)-2-HYDROXY-2-PHENYLPROPANOIC ACID MSI2B Regular 2.322 149.0598 [M+H-H2O]+ 40 2.194 1234330 0.492 S-Atrolactic Acid (2S)-2-hydroxy-2-phenylpropanoic acid DB07381 DrugBank C9H10O3 NWCHELUCVWSRRS-VIFPVBQESA-N C[C@@](O)(C(O)=O)C1=CC=CC=C1 908 0.789 935 962 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives NA Benzene and substituted derivatives 4.45
5ALPHA-ANDROSTANE-3BETA,6ALPHA,17BETA-TRIOL MSI2B Regular 9.555 291.2316 [M+H-H2O]+ 40 2.918 132448 0.447 5alpha-androstane-3beta,6alpha,17beta-triol 5alpha-androstane-3beta,6alpha,17beta-triol CHEBI:85809 ChEBI C19H32O3 OFAZPSYXUKIJIK-JGRZZSDMSA-N C[C@]12CC[C@H]3[C@@H](C[C@H](O)[C@H]4C[C@@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2O 592 0.668 733 886 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Androgens and derivatives 7.94
(2S)-2-({9-[(2R,3R,4S,5R)-3,4-DIHYDROXY-5-[(PHOSPHONOOXY)METHYL]OXOLAN-2-YL]-9H-PURIN-6-YL}AMINO)BUTANEDIOIC ACID MSI2B Regular 2.762 252.0728 [M+H-C5H9O7P]+ 40 2.964 565765 0.898 N(6)-(1,2-dicarboxyethyl)AMP (2S)-2-({9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-9H-purin-6-yl}amino)butanedioic acid HMDB0059653 HMDB C14H18N5O11P OFBHPPMPBOJXRT-VWJPMABRSA-N O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C(N[C@@H](CC(O)=O)C(O)=O)N=CN=C12 886 0.849 919 979 NIST20 HighRes MSMS Organic compounds Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Purine ribonucleoside monophosphates 0.82
7B-HYDROXYDEHYDROEPIANDROSTERONE MSI2B Regular 9.359 287.2006 [M+H-H2O]+ 40 3.382 176601 0.797 7b-Hydroxydehydroepiandrosterone (1S,2R,5S,9R,10R,11S,15S)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadec-7-en-14-one HMDB0004624 HMDB C19H28O3 OLPSAOWBSPXZEA-GCNMQWDSSA-N [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@H](O)C=C2C[C@@H](O)CC[C@]12C 488 0.654 715 780 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Androgens and derivatives 7.73
2-(ISOVALERYLAMINO)-3-METHYL-BUTYRIC ACID MSI2B Regular 0.886 118.0859 [M+H-C5H8O]+ 20 0.431 40297961 0.961 3-Methyl-2-(3-methylbutanamido)butanoic acid 2-(isovalerylamino)-3-methyl-butyric acid 14719967 PubChem C10H19NO3 OPJHQXJQYXRMGN-UHFFFAOYSA-N CC(C)CC(=O)NC(C(C)C)C(=O)O 617 0.963 982 999 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 4.93
(2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-DIHYDROXY-4-METHYLOL-TETRAHYDROFURAN-2-YL]OXYMETHYL]-6-(1H-INDOL-3-YLOXY)TETRAHYDROPYRAN-3,4,5-TRIOL MSI2B Regular 4.476 134.06 [M+H-C11H18O9]+ 40 2.4 782059 0.655 (2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(1H-indol-3-yloxy)oxane-3,4,5-triol (2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-methylol-tetrahydrofuran-2-yl]oxymethyl]-6-(1H-indol-3-yloxy)tetrahydropyran-3,4,5-triol 38358266 PubChem C19H25NO10 PCEVWHNBXIFFPJ-OTCFHACESA-N C1[C@@]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CNC4=CC=CC=C43)O)O)O)O)(CO)O 923 0.85 946 962 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Glycosyl compounds 3.38
1H-INDOLE-2,3-DIOL MSI2B Regular 3.271 132.0443 [M+H-H2O]+ 40 1.662 961066 0.76 2,3-dihydroxyindole 1H-indole-2,3-diol CHEBI:17828 ChEBI C8H7NO2 PGNRLPTYNKQQDY-UHFFFAOYSA-N Oc1[nH]c2ccccc2c1O 925 0.83 953 953 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Hydroxyindoles Hydroxyindoles 4.37
3-METHYLBUTYRIC ACID [(1S,6S,7R)-6-ACETOXY-1-ISOVALERYLOXY-SPIRO[4A,5,6,7A-TETRAHYDRO-1H-CYCLOPENTA[C]PYRAN-7,2'-OXIRANE]-4-YL]METHYL ESTER MSI2B Regular 5.301 161.0597 [M+H-C12H24O6]+ 40 2.092 1276045 0.523 (1S,6S,7R)-6-(ACETYLOXY)-1-[(3-METHYLBUTANOYL)OXY]-4A,5,6,7A-TETRAHYDRO-1H-SPIRO[CYCLOPENTA[C]PYRAN-7,2'-OXIRAN]-4-YLMETHYL 3-METHYLBUTANOATE 3-methylbutyric acid [(1S,6S,7R)-6-acetoxy-1-isovaleryloxy-spiro[4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl ester 45359818 PubChem C22H32O8 PHHROXLDZHUIGO-VKLNETFXSA-N CC(C)CC(=O)OCC1=CO[C@H](C2C1C[C@@H]([C@]23CO3)OC(=O)C)OC(=O)CC(C)C 759 0.73 850 884 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Monoterpenoids Iridoids and derivatives 8.39
2-[(2-OXOINDOL-3-YL)AMINO]ISOINDOLE-1,3-DIONE MSI2B Regular 3.924 148.0392 [M+H-C8H4N2O]+ 40 2.528 513609 0.966 2-[(2-oxoindol-3-yl)amino]isoindoline-1,3-dione 2-[(2-oxoindol-3-yl)amino]isoindole-1,3-dione 338784 PubChem C16H9N3O3 PKBGCTPSZGZZRK-UHFFFAOYSA-N C1=CC=C2C(=C1)C(=O)N(C2=O)NC3=C4C=CC=CC4=NC3=O 828 0.813 901 969 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Isoindoles and derivatives Isoindolines Isoindolones 7.15
(2-COUMARAN-5-YL-1-METHYL-ETHYL)-METHYL-AMINE MSI2B Regular 2.125 192.1388 [M+H]+ 40 3.024 1515628 0.602 1-(2,3-Dihydrobenzofuran-5-yl)-N-methylpropan-2-amine (2-coumaran-5-yl-1-methyl-ethyl)-methyl-amine 112500533 PubChem C12H17NO PLQTZOCLUHHCOI-UHFFFAOYSA-N CC(CC1=CC2=C(C=C1)OCC2)NC 557 0.682 716 838 NIST17 MSMS Organic compounds Organoheterocyclic compounds Coumarans NA Coumarans 4.64
2-HYDROXYCINNAMIC ACID MSI2B Regular 1.482 147.044 [M+H-H2O]+ 40 1.864 498471 0.926 2-Hydroxycinnamic acid (2E)-3-(2-hydroxyphenyl)prop-2-enoic acid 2-Hydroxycinnamic acid HMDB0002641 HMDB C9H8O3 PMOWTIHVNWZYFI-AATRIKPKSA-N OC(=O)C=CC1=CC=CC=C1O 659 0.702 861 922 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Hydroxycinnamic acids 4.36
3,4-DIMETHYLBENZALDEHYDE MSI2B Regular 7.855 135.0803 [M+H]+ 40 1.376 8501072 0.91 3,4-DIMETHYLBENZALDEHYDE 3,4-dimethylbenzaldehyde 22278 PubChem C9H10O POQJHLBMLVTHAU-UHFFFAOYSA-N CC1=C(C=C(C=C1)C=O)C 440 0.725 852 896 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoyl derivatives Benzoyl derivatives 6.74
(4R)-4-[(E)-4-HYDROXY-3-[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-BUT-1-ENYL]-3,5,5-TRIMETHYL-CYCLOHEX-2-EN-1-ONE MSI2B Regular 6.474 207.1375 [M+H-C6H12O6]+ 20 3.33 382798 0.692 (4R)-4-[(E)-4-Hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one (4R)-4-[(E)-4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-but-1-enyl]-3,5,5-trimethyl-cyclohex-2-en-1-one 16081697 PubChem C19H30O8 PYYCXUBJCCEGKB-SNPWQJEQSA-N CC1=CC(=O)CC([C@H]1/C=C/C(CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)C 501 0.703 665 802 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides Fatty acyl glycosides of mono- and disaccharides 4.6
KYNURAMINE MSI2B Regular 5.219 148.0756 [M+H-NH3]+ 40 2.599 1913145 0.95 Kynuramine 3-amino-1-(2-aminophenyl)propan-1-one Kynuramine HMDB0012246 HMDB C9H12N2O QLPVTIQQFGWSQQ-UHFFFAOYSA-N NCCC(=O)C1=C(N)C=CC=C1 880 0.812 906 915 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Alkyl-phenylketones 1.75
(2R,3R,4S,5S,6R)-2-[3-(4-HYDROXY-2,6,6-TRIMETHYL-CYCLOHEXEN-1-YL)-1-METHYL-PROPOXY]-6-METHYLOL-TETRAHYDROPYRAN-3,4,5-TRIOL MSI2B Regular 8.466 213.1846 [M+H-C6H10O5]+ 20 3.249 2768846 0.506 (2R,3S,4S,5R,6R)-2-(Hydroxymethyl)-6-[4-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)butan-2-yloxy]oxane-3,4,5-triol (2R,3R,4S,5S,6R)-2-[3-(4-hydroxy-2,6,6-trimethyl-cyclohexen-1-yl)-1-methyl-propoxy]-6-methylol-tetrahydropyran-3,4,5-triol 51136504 PubChem C19H34O7 QOLJILMTPKQQQA-KWEBYEANSA-N CC1=C(C(CC(C1)O)(C)C)CCC(C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 631 0.669 710 824 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides Fatty acyl glycosides of mono- and disaccharides 5.87
6-PHENYLTHIOMORPHOLIN-3-ONE MSI2B Regular 2.343 120.0805 [M+H-C2H2SO]+ 80 2.037 26513526 0.959 6-Phenylthiomorpholin-3-one 6-phenylthiomorpholin-3-one 20242416 PubChem C10H11NOS RTCSYBNOEYGSSX-UHFFFAOYSA-N C1C(SCC(=O)N1)C2=CC=CC=C2 920 0.861 942 952 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Thiazinanes Thiomorpholines Phenylthiomorpholines 5.21
4-(PROP-1-EN-2-YL)CYCLOHEX-1-ENE-1-CARBALDEHYDE MSI2B Regular 2.032 169.1223 [M+H+H2O]+ 20 2.898 189602 0.267 Perillyl aldehyde 4-(prop-1-en-2-yl)cyclohex-1-ene-1-carbaldehyde HMDB0003647 HMDB C10H14O RUMOYJJNUMEFDD-UHFFFAOYSA-N [H]C(=O)C1=CCC(CC1)C(C)=C 330 0.701 517 762 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Monoterpenoids Menthane monoterpenoids 7.26
6-METHYLOXAN-2-ONE MSI2B Regular 3.043 115.075 [M+H]+ 20 1.984 516943 0.635 Delta-Hexanolactone 6-methyloxan-2-one HMDB0000453 HMDB C6H10O2 RZTOWFMDBDPERY-UHFFFAOYSA-N CC1CCCC(=O)O1 381 0.67 613 999 NIST17 MSMS Organic compounds Organoheterocyclic compounds Lactones Delta valerolactones Delta valerolactones 4.2
2,3,4,5-TETRAHYDRO-1H-2-BENZAZEPINE MSI2B Regular 7.87 105.0698 [M+H-C2H5N]+ 40 2.114 368436 0.698 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 581 0.78 823 999 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Benzazepines Benzazepines 4.23
ETHYL N-ACETYL-L-TYROSINATE MSI2B Regular 1.46 136.0756 [M+H-C5H8O3]+ 40 2.254 5702956 0.96 ethyl N-acetyl-L-tyrosinate ethyl N-acetyl-L-tyrosinate CHEBI:28828 ChEBI C13H17NO4 SKAWDTAMLOJQNK-LBPRGKRZSA-N CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O 949 0.865 968 969 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Tyrosine and derivatives 5.57
4-CHLORO-2-NITRO-N-(P-TOLYL)BENZAMIDE MSI2B Regular 3.037 107.0728 [M+H-C7H3ClNO3]+ 80 2.884 203626 0.739 4-Chloro-N-(4-methylphenyl)-2-nitrobenzamide 4-chloro-2-nitro-N-(p-tolyl)benzamide 867651 PubChem C14H11ClN2O3 TXPPWEVTRFRCJR-UHFFFAOYSA-N CC1=CC=C(C=C1)NC(=O)C2=C(C=C(C=C2)Cl)[N+](=O)[O-] 639 0.662 818 877 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Anilides Aromatic anilides 8.09
4-KETOPIMELIC ACID MSI2B Regular 3.439 111.0438 [M+H-CH4O3]+ 20 1.157 2603131 0.993 4-Oxoheptanedioic acid 4-ketopimelic acid 95084 PubChem C7H10O5 UDDSEESQRGPVIL-UHFFFAOYSA-N C(CC(=O)O)C(=O)CCC(=O)O 591 0.858 975 999 NIST17 MSMS Organic compounds Organic acids and derivatives Keto acids and derivatives Medium-chain keto acids and derivatives Medium-chain keto acids and derivatives 1.98
4-METHYLBENZAMIDE MSI2B Regular 3.181 136.0758 [M+H]+ 40 2.348 128560 0.644 4-Methylbenzamide 4-methylbenzamide 69274 PubChem C8H9NO UHBGYFCCKRAEHA-UHFFFAOYSA-N CC1=CC=C(C=C1)C(=O)N 554 0.673 824 968 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Benzamides 4.41
TERT-BUTYL 2-OXOPIPERIDINE-1-CARBOXYLATE MSI2B Regular 2.436 100.0755 [M+H-C5H8O2]+ 80 1.821 793820 0.944 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 744 0.902 914 999 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Piperidines Piperidinecarboxylic acids and derivatives Piperidinecarboxylic acids 6.1
2-(BENZOYLOXY)PROPYL BENZOATE MSI2B Regular 7.213 163.0753 [M+H-C7H6O2]+ 40 2.148 2671123 0.401 DL-Propylene glycol dibenzoate 2-(benzoyloxy)propyl benzoate HMDB0040412 HMDB C17H16O4 UMVMVEZHMZTUHD-UHFFFAOYSA-N CC(COC(=O)C1=CC=CC=C1)OC(=O)C1=CC=CC=C1 795 0.686 849 916 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Benzoic acid esters 8.37
N6-CARBAMOYL-L-THREONYLADENOSINE MSI2B Regular 3.548 413.1421 [M+H]+ 20 0.839 1652169 0.957 N-[(9-beta-D-ribofuranosylpurin-6-yl)carbamoyl]threonine N-{[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl}adenosine N6-Carbamoyl-L-threonyladenosine CHEBI:21440 ChEBI C15H20N6O8 UNUYMBPXEFMLNW-DWVDDHQFSA-N C1(=NC=NC=2N(C=NC12)[C@@H]3O[C@@H]([C@H]([C@H]3O)O)CO)NC(N[C@H](C(O)=O)[C@@H](C)O)=O 601 0.674 921 922 MONA Organic compounds Nucleosides, nucleotides, and analogues Purine nucleosides NA Purine nucleosides 1.42
3-BENZAMIDO-2-HYDROXY-3-PHENYL-PROPIONIC ACID METHYL ESTER MSI2B Regular 3.347 122.0599 [M+H-C10H10O3]+ 40 2.249 159381 0.545 Bz-RS-iSer(3-Ph)-OMe 3-benzamido-2-hydroxy-3-phenyl-propionic acid methyl ester 10990203 PubChem C17H17NO4 UYJLJICUXJPKTB-UHFFFAOYSA-N COC(=O)C(C(C1=CC=CC=C1)NC(=O)C2=CC=CC=C2)O 715 0.72 850 983 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives N-benzylbenzamides 7.22
ALPHA-IONONE MSI2B Regular 7.466 193.1587 [M+H]+ 40 3.054 288078 0.762 alpha-Ionone (3E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one alpha-ionone HMDB0059883 HMDB C13H20O UZFLPKAIBPNNCA-BQYQJAHWSA-N CC(=O)C=CC1C(C)=CCCC1(C)C 723 0.696 796 956 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids 8.94
(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 0.986 158.1174 [M+H-C20H32O6]+ 80 2.128 3787679 0.909 (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 469 0.66 677 706 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosaccharides 7.32
5-[4-[(E)-3-CARBOXY-3-HYDROXYPROP-1-ENYL]-4-HYDROXY-3,3,5-TRIMETHYLCYCLOHEXYL]OXY-3-HYDROXY-3-METHYL-5-OXOPENTANOIC ACID MSI2B Regular 6.85 205.1222 [M+H-C6H14O7]+ 40 3.015 354195 0.496 5-[4-[(E)-3-Carboxy-3-hydroxyprop-1-enyl]-4-hydroxy-3,3,5-trimethylcyclohexyl]oxy-3-hydroxy-3-methyl-5-oxopentanoic acid 5-[4-[(E)-3-carboxy-3-hydroxyprop-1-enyl]-4-hydroxy-3,3,5-trimethylcyclohexyl]oxy-3-hydroxy-3-methyl-5-oxopentanoic acid 129009005 PubChem C19H30O9 WHVZEUYNILQCND-AATRIKPKSA-N CC1CC(CC(C1(/C=C/C(C(=O)O)O)O)(C)C)OC(=O)CC(C)(CC(=O)O)O 728 0.722 818 921 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids 5.19
(E)-4-ANILINO-4-KETO-BUT-2-ENOIC ACID MSI2B Regular 4.847 146.06 [M+H-CH2O2]+ 80 2.867 649432 0.91 Fumaranilic acid (E)-4-anilino-4-keto-but-2-enoic acid 668160 PubChem C10H9NO3 WHZLCOICKHIPRL-VOTSOKGWSA-N C1=CC=C(C=C1)NC(=O)/C=C/C(=O)O 868 0.873 923 951 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Anilides Anilides 3.77
2-(14-METHYLPENTADECANOYLAMINO)-3-PHENYL-PROPIONIC ACID MSI2B Regular 2.351 120.0805 [M+H-C17H32O3]+ 80 1.954 8710602 0.954 2-(14-Methylpentadecanoylamino)-3-phenylpropanoic acid 2-(14-methylpentadecanoylamino)-3-phenyl-propionic acid 102571592 PubChem C25H41NO3 WICAPTTWPBEVPW-UHFFFAOYSA-N CC(C)CCCCCCCCCCCCC(=O)NC(CC1=CC=CC=C1)C(=O)O 957 0.845 964 980 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 10.62
5'-METHYLTHIOADENOSINE MSI2B Regular 3.255 298.0966 [M+H]+ 20 0.624 581042 0.915 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 704 0.802 978 997 NIST17 MSMS Organic compounds Nucleosides, nucleotides, and analogues 5'-deoxyribonucleosides 5'-deoxy-5'-thionucleosides 5'-deoxy-5'-thionucleosides 1.98
3,4-DIMETHYLBESYLIC ACID MSI2B Regular 7.862 105.0698 [M+H-H2SO3]+ 40 1.8 693521 0.824 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 826 0.916 900 945 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzenesulfonic acids and derivatives p-Methylbenzenesulfonates 5.1
LOLIOLIDE MSI2B Regular 4.96 197.1172 [M+H]+ 40 2.694 1572282 0.51 loliolide CHEBI:69774 ChEBI C11H16O3 XEVQXKKKAVVSMW-WRWORJQWSA-N CC1(C)C[C@H](O)C[C@@]2(C)OC(=O)C=C12 959 0.872 965 980 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Benzofurans NA Benzofurans 6.25
3-(4-PIPERIDYL)PROPIONIC ACID ETHYL ESTER MSI2B Regular 7.494 140.1069 [M+H-C2H6O]+ 40 2.147 685031 0.993 Ethyl 3-(piperidin-4-yl)propanoate 3-(4-piperidyl)propionic acid ethyl ester 10012639 PubChem C10H19NO2 XHMFMSVBWJZLBF-UHFFFAOYSA-N CCOC(=O)CCC1CCNCC1 564 0.698 759 820 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty acid esters 4.08
DECAMETHYL-1,3,5,7,9,2,4,6,8,10-PENTAOXAPENTASILECANE MSI2B Regular 10.362 371.1013 [M+H]+ 20 2.041 3372918 0.651 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 661 0.696 823 961 NIST17 MSMS Organic compounds Organometallic compounds Organometalloid compounds Organosilicon compounds Organoheterosilanes 9.09
2-[[5-AMINO-1-[3,4-DIHYDROXY-5-(HYDROXYMETHYL)TETRAHYDROFURAN-2-YL]IMIDAZOLE-4-CARBONYL]AMINO]BUTANEDIOIC ACID MSI2B Regular 1.844 375.1145 [M+H]+ 20 2.116 384956 1 AC1NLE0Y 2-[[5-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]imidazole-4-carbonyl]amino]butanedioic acid 4979459 PubChem C13H18N4O9 XNKLTOHYNRQCLJ-UHFFFAOYSA-N C1=NC(=C(N1C2C(C(C(O2)CO)O)O)N)C(=O)NC(CC(=O)O)C(=O)O 638 0.747 879 962 NIST17 MSMS Organic compounds Nucleosides, nucleotides, and analogues Imidazole ribonucleosides and ribonucleotides 1-ribosyl-imidazolecarboxamides 1-ribosyl-imidazolecarboxamides 0.79
2-[2-(1H-INDOL-3-YL)ACETAMIDO]ACETIC ACID MSI2B Regular 5.104 130.065 [M+H-C3H5NO3]+ 80 2.03 445011 0.687 N-[1H-INDOL-3-YL-ACETYL]GLYCINE ACID 2-[2-(1H-indol-3-yl)acetamido]acetic acid DB07952 DrugBank C12H12N2O3 YDXXLJMIHMIOIF-UHFFFAOYSA-N OC(=O)CNC(=O)CC1=CNC2=C1C=CC=C2 862 0.76 909 948 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N-acyl-alpha amino acids 3.62
(2-TRANS,6-TRANS)-FARNESAL MSI2B Regular 9.016 203.1794 [M+H-H2O]+ 40 3.255 720948 0.36 2-trans,6-trans-Farnesal (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienal (2-trans,6-trans)-farnesal HMDB0060356 HMDB C15H24O YHRUHBBTQZKMEX-YFVJMOTDSA-N CC(C)=CCCC(C)=CCCC(C)=CC=O 811 0.733 850 931 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids 10.32
3-MORPHOLINO-N-PHENYL-PROPIONAMIDE MSI2B Regular 2.146 100.0757 [M+H-C8H9NO]+ 40 1.555 1329739 0.597 3-Morpholin-4-yl-N-phenylpropanamide 3-morpholino-N-phenyl-propionamide 2901601 PubChem C13H18N2O2 YMNVJDSZHKBYON-UHFFFAOYSA-N C1COCCN1CCC(=O)NC2=CC=CC=C2 213 0.668 412 976 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 3.49
N-(1-METHYL-2-PHENYL-ETHYL)ACETAMIDE MSI2B Regular 3.16 178.1226 [M+H]+ 40 1.234 711822 0.874 N-Acetylamphetamine N-(1-methyl-2-phenyl-ethyl)acetamide 26660 PubChem C11H15NO YPKBVWZHVTZSPU-UHFFFAOYSA-N CC(CC1=CC=CC=C1)NC(=O)C 535 0.708 967 990 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenethylamines Amphetamines and derivatives 6.43
1-(2-HYDROXY-4,5-DIMETHYL-PHENYL)ETHANONE MSI2B Regular 9.244 147.0802 [M+H-H2O]+ 40 2.439 7575755 0.945 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 924 0.897 944 960 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Ketones 6.49
(5E)-5-(3-HYDROXYBENZYLIDENE)-2-THIOXO-THIAZOLIDIN-4-ONE MSI2B Regular 1.402 147.0439 [M+H-CHNS2]+ 40 1.787 719956 0.891 (5E)-5-(3-Hydroxybenzylidene)-2-thioxo-1,3-thiazolidin-4-one (5E)-5-(3-hydroxybenzylidene)-2-thioxo-thiazolidin-4-one 1379668 PubChem C10H7NO2S2 ZCQNEHSJTBPNPT-VMPITWQZSA-N C1=CC(=CC(=C1)O)/C=C/2C(=O)NC(=S)S2 759 0.735 873 915 NIST20 HighRes MSMS Organic compounds Benzenoids Phenols 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 4.75
N-[2-(1H-INDOL-3-YL)ETHYL]NICOTINAMIDE MSI2B Regular 2.941 144.0807 [M+H-C6H6N2O]+ 40 2.794 111157 0.756 Nicotredole N-[2-(1H-indol-3-yl)ethyl]nicotinamide 65768 PubChem C16H15N3O ZDAZUJBASMCUAK-UHFFFAOYSA-N C1=CC=C2C(=C1)C(=CN2)CCNC(=O)C3=CN=CC=C3 524 0.667 761 885 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Indoles 3-alkylindoles 5.41
2,6-DIAMINO-4-(PIPERIDIN-1-YL)PYRIMIDIN-1-IUM-1-OLATE MSI2B Regular 4.152 210.135 [M+H]+ 40 3.012 308676 0.719 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 723 0.789 823 958 NIST17 MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines Dialkylarylamines 2.97
1,3,3A,4,5,6,7,8,9,10,11,12,13,13A-TETRADECAHYDROCYCLODODECA[C]FURAN MSI2B Regular 6.642 109.1011 [M+H-C6H14O]+ 40 2.657 146612 0.659 Tetradecahydrocyclododeca[c]furan 1,3,3a,4,5,6,7,8,9,10,11,12,13,13a-tetradecahydrocyclododeca[c]furan 170687 PubChem C14H26O ZOMKNVYKXOZLFE-UHFFFAOYSA-N C1CCCCCC2COCC2CCCC1 752 0.754 818 859 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Tetrahydrofurans Tetrahydrofurans 9.16
1-METHYL-1H,2H,3H,4H,9H-PYRIDO[3,4-B]INDOLE-3-CARBOXYLIC ACID MSI2B Regular 2.917 188.0705 [M+H-C2H5N]+ 40 2.166 47400706 0.958 (1xi,3xi)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-3-carboxylic acid 1-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid HMDB0037942 HMDB C13H14N2O2 ZUPHXNBLQCSEIA-UHFFFAOYSA-N CC1NC(CC2=C1NC1=CC=CC=C21)C(O)=O 940 0.889 967 979 NIST20 HighRes MSMS Organic compounds Alkaloids and derivatives Harmala alkaloids NA Harmala alkaloids 4.57
METABOLITES_END
#END