ACCESSION: MSBNK-HBM4EU-HB004075
RECORD_TITLE: Tenuazonic acid; LC-ESI-ITFT; MS2; CE: 50%; R=7500; [M+H]+
DATE: 2021.10.11
AUTHORS: Laurent Debrauwer, Emilien L. Jamin, Research Centre in Food Toxicology (TOXALIM), INRAE, MetaboHUB-Metatoul platform, Toulouse, France
LICENSE: CC0
COPYRIGHT: Copyright (c) 2021 by Research Centre in Food Toxicology (TOXALIM), INRAE, MetaboHUB-Metatoul platform, Toulouse, France
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 4800
CH$NAME: Tenuazonic acid
CH$NAME: 3-Acetyl-5-(butan-2-yl)-4-hydroxy-2,5-dihydro-1H-pyrrol-2-one
CH$NAME: 4-acetyl-2-butan-2-yl-3-hydroxy-1,2-dihydropyrrol-5-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H15NO3
CH$EXACT_MASS: 197.1052
CH$SMILES: CCC(C)C1C(=C(C(=O)N1)C(=O)C)O
CH$IUPAC: InChI=1S/C10H15NO3/c1-4-5(2)8-9(13)7(6(3)12)10(14)11-8/h5,8,13H,4H2,1-3H3,(H,11,14)
CH$LINK: CAS
610-88-8
CH$LINK: PUBCHEM
CID:54678599
CH$LINK: INCHIKEY
CEIZFXOZIQNICU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
10633644
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME Hypersil GOLD C18 1.9 um 100 x 2.1 mm Thermo Fisher Scientific
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 0/100 at 30 min, 0/100 at 35 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 16.195 min
AC$CHROMATOGRAPHY: SOLVENT A water with 5% methanol and 0.1% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% acetic acid
MS$FOCUSED_ION: BASE_PEAK 198.1122
MS$FOCUSED_ION: PRECURSOR_M/Z 198.1125
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3187794.433105
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.2.0
PK$SPLASH: splash10-0002-0900000000-09056607004337f92002
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
83.0125 C4H3O2+ 1 83.0128 -3.37
97.0281 C5H5O2+ 1 97.0284 -3.16
97.0646 C6H9O+ 1 97.0648 -2.14
100.0393 C4H6NO2+ 1 100.0393 -0.26
111.0801 C7H11O+ 1 111.0804 -2.91
115.0387 C5H7O3+ 1 115.039 -1.93
121.0651 C8H9O+ 1 121.0648 2.87
125.023 C6H5O3+ 1 125.0233 -2.21
125.0594 C7H9O2+ 1 125.0597 -2.34
125.0957 C8H13O+ 1 125.0961 -3.14
127.0387 C6H7O3+ 1 127.039 -1.88
128.1071 C7H14NO+ 1 128.107 0.58
135.0802 C9H11O+ 1 135.0804 -1.92
138.091 C8H12NO+ 1 138.0913 -2.19
139.0386 C7H7O3+ 1 139.039 -2.7
139.0749 C8H11O2+ 1 139.0754 -3.53
142.0495 C6H8NO3+ 1 142.0499 -2.46
153.0907 C9H13O2+ 1 153.091 -1.74
156.1015 C8H14NO2+ 1 156.1019 -2.89
163.0748 C10H11O2+ 1 163.0754 -3.33
180.1015 C10H14NO2+ 1 180.1019 -2.35
181.0855 C10H13O3+ 1 181.0859 -2.2
198.112 C10H16NO3+ 1 198.1125 -2.43
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
83.0125 10067.1 17
97.0281 12770.5 21
97.0646 3887 6
100.0393 4305.2 7
111.0801 16671.4 28
115.0387 3909.2 6
121.0651 2663.9 4
125.023 30053.8 50
125.0594 28402.7 48
125.0957 6453.3 10
127.0387 6578.2 11
128.1071 4337.2 7
135.0802 8147.7 13
138.091 5894.7 9
139.0386 35794.7 60
139.0749 22657.8 38
142.0495 61456.4 103
153.0907 165309 279
156.1015 16616.1 28
163.0748 9018.2 15
180.1015 54333.8 91
181.0855 36746.9 62
198.112 590634.5 999
//
