ACCESSION: MSBNK-HBM4EU-HB003330
RECORD_TITLE: Terrein; LC-ESI-ITFT; MS2; CE: 40%; 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 102

CH$NAME: Terrein
CH$NAME: 4,5-dihydroxy-3-prop-1-enylcyclopent-2-en-1-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₁₀O₃
CH$EXACT_MASS: 154.0630
CH$SMILES: CC=CC1=CC(=O)C(C1O)O
CH$IUPAC: InChI=1S/C8H10O3/c1-2-3-5-4-6(9)8(11)7(5)10/h2-4,7-8,10-11H,1H3
CH$LINK: CAS 582-46-7
CH$LINK: PUBCHEM CID:324799
CH$LINK: INCHIKEY MHOOPNKRBMHHEC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 287595

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$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 4.817 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$FOCUSED_ION: BASE_PEAK 153.0557
MS$FOCUSED_ION: PRECURSOR_M/Z 153.0557
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2044825.407471
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$SPLASH: splash10-0udi-0900000000-f8587fd2705ee06d5bfe
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  85.0296 C4H5O2- 1 85.0295 1.67
  95.0502 C6H7O- 1 95.0502 -0.14
  97.0295 C5H5O2- 1 97.0295 -0.05
  97.0657 C6H9O- 1 97.0659 -1.87
  107.05 C7H7O- 1 107.0502 -1.93
  109.0291 C6H5O2- 1 109.0295 -3.95
  109.0659 C7H9O- 1 109.0659 -0.32
  111.0451 C6H7O2- 1 111.0452 -0.55
  112.0166 C5H4O3- 1 112.0166 0.34
  123.0449 C7H7O2- 1 123.0452 -1.77
  124.0166 C6H4O3- 1 124.0166 0.27
  125.0608 C7H9O2- 1 125.0608 0.31
  135.0452 C8H7O2- 1 135.0452 0
  153.0557 C8H9O3- 1 153.0557 -0.14
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  85.0296 6390.4 12
  95.0502 5234.2 10
  97.0295 11828.6 22
  97.0657 5784.4 11
  107.05 7733.7 14
  109.0291 2051 3
  109.0659 36786.1 71
  111.0451 4152.4 8
  112.0166 31679.3 61
  123.0449 5212.7 10
  124.0166 14957.1 28
  125.0608 75364.5 145
  135.0452 63947.2 123
  153.0557 516429.2 999
//