ACCESSION: MSBNK-HBM4EU-HB003615
RECORD_TITLE: Tenuazonic acid; LC-ESI-ITFT; MS2; CE: 20%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal)
AC$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$SPLASH: splash10-0002-0900000000-26c7f2b8b91cbdafa95d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  97.0281 C5H5O2+ 1 97.0284 -3.16
  125.0234 C6H5O3+ 1 125.0233 0.5
  125.0595 C7H9O2+ 1 125.0597 -1.52
  139.0386 C7H7O3+ 1 139.039 -2.93
  139.0754 C8H11O2+ 1 139.0754 0.08
  142.0496 C6H8NO3+ 1 142.0499 -2.2
  153.0909 C9H13O2+ 1 153.091 -0.72
  156.1018 C8H14NO2+ 1 156.1019 -0.55
  163.0752 C10H11O2+ 1 163.0754 -1.02
  180.1017 C10H14NO2+ 1 180.1019 -1.09
  181.0854 C10H13O3+ 1 181.0859 -2.83
  198.1121 C10H16NO3+ 1 198.1125 -2.01
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  97.0281 3044.2 3
  125.0234 8260.9 8
  125.0595 11901.4 12
  139.0386 12781 13
  139.0754 8864.3 9
  142.0496 19487.6 20
  153.0909 65467.4 69
  156.1018 5831.8 6
  163.0752 2413 2
  180.1017 17895.9 18
  181.0854 24830.9 26
  198.1121 947296.1 999
//