ACCESSION: MSBNK-HBM4EU-HB003616
RECORD_TITLE: Tenuazonic acid; LC-ESI-ITFT; MS2; CE: 30%; 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 48

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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 16.135 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$FOCUSED_ION: BASE_PEAK 198.1123
MS$FOCUSED_ION: PRECURSOR_M/Z 198.1125
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2569060.835449
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$SPLASH: splash10-0f9e-0900000000-4496b11cf490b3810ca3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  97.0282 C5H5O2+ 1 97.0284 -2.61
  125.0231 C6H5O3+ 1 125.0233 -1.39
  125.0595 C7H9O2+ 1 125.0597 -1.7
  139.0388 C7H7O3+ 1 139.039 -0.96
  139.0751 C8H11O2+ 1 139.0754 -1.9
  142.0497 C6H8NO3+ 1 142.0499 -1.24
  153.0909 C9H13O2+ 1 153.091 -0.52
  156.1019 C8H14NO2+ 1 156.1019 -0.16
  163.0751 C10H11O2+ 1 163.0754 -1.67
  180.1018 C10H14NO2+ 1 180.1019 -0.75
  181.0851 C10H13O3+ 1 181.0859 -4.6
  198.112 C10H16NO3+ 1 198.1125 -2.24
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  97.0282 22723.9 382
  125.0231 32594.6 548
  125.0595 14067.5 236
  139.0388 23869.3 401
  139.0751 15008.7 252
  142.0497 59338.5 999
  153.0909 56460 950
  156.1019 9861 166
  163.0751 3869.6 65
  180.1018 21307.9 358
  181.0851 6447.1 108
  198.112 46087.3 775
//