ACCESSION: MSBNK-HBM4EU-HB004076
RECORD_TITLE: Tenuazonic acid; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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 3190439.447021
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: splash10-0f6t-0900000000-24ad4132b97f9d3f3f09
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
83.0124 C4H3O2+ 1 83.0128 -4.56
97.0282 C5H5O2+ 1 97.0284 -2.37
97.0646 C6H9O+ 1 97.0648 -1.51
100.0391 C4H6NO2+ 1 100.0393 -1.94
111.0801 C7H11O+ 1 111.0804 -2.64
115.0388 C5H7O3+ 1 115.039 -1.2
121.0648 C8H9O+ 1 121.0648 0.29
125.0229 C6H5O3+ 1 125.0233 -3.19
125.0595 C7H9O2+ 1 125.0597 -1.49
125.0955 C8H13O+ 1 125.0961 -4.42
127.0385 C6H7O3+ 1 127.039 -3.5
128.107 C7H14NO+ 1 128.107 -0.26
135.0801 C9H11O+ 1 135.0804 -2.26
138.0913 C8H12NO+ 1 138.0913 -0.54
139.0386 C7H7O3+ 1 139.039 -2.48
139.0748 C8H11O2+ 1 139.0754 -3.97
142.0495 C6H8NO3+ 1 142.0499 -2.89
153.0907 C9H13O2+ 1 153.091 -2.04
156.1015 C8H14NO2+ 1 156.1019 -2.7
163.0752 C10H11O2+ 1 163.0754 -0.99
180.1014 C10H14NO2+ 1 180.1019 -2.78
181.0853 C10H13O3+ 1 181.0859 -3.21
198.1119 C10H16NO3+ 1 198.1125 -2.66
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
83.0124 15408.6 91
97.0282 21166.5 126
97.0646 4718.2 28
100.0391 10549.6 62
111.0801 18086 107
115.0388 3286.2 19
121.0648 4543.6 27
125.0229 32822.7 195
125.0595 23869.7 142
125.0955 9315.4 55
127.0385 5861.5 34
128.107 2774.8 16
135.0801 13888.2 82
138.0913 12254.7 73
139.0386 37672.3 224
139.0748 21076.2 125
142.0495 65677.5 391
153.0907 121858.9 726
156.1015 12357.1 73
163.0752 6493.4 38
180.1014 41601.2 248
181.0853 20402.4 121
198.1119 167553 999
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