ACCESSION: MSBNK-HBM4EU-HB003107
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 NEGATIVE
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 16.213 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$FOCUSED_ION: BASE_PEAK 196.0984
MS$FOCUSED_ION: PRECURSOR_M/Z 196.0979
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2986750.376953
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$SPLASH: splash10-0002-0900000000-849890195f8e837e2256
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  139.0275 C6H5NO3- 1 139.0275 0.02
  196.0983 C10H14NO3- 1 196.0979 2
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  139.0275 4631.6 2
  196.0983 1853114.4 999
//