ACCESSION: MSBNK-HBM4EU-HB004006
RECORD_TITLE: Terrein; LC-ESI-ITFT; MS2; CE: 50%; 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 1020

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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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 4.791 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$FOCUSED_ION: BASE_PEAK 155.07
MS$FOCUSED_ION: PRECURSOR_M/Z 155.0703
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3352742.85791
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$SPLASH: splash10-052r-3900000000-733e606803576935c3dc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0539 C6H7+ 1 79.0542 -3.89
  81.0696 C6H9+ 1 81.0699 -3.92
  91.0539 C7H7+ 1 91.0542 -3.52
  93.0695 C7H9+ 1 93.0699 -4.24
  95.0489 C6H7O+ 1 95.0491 -2.65
  109.0645 C7H9O+ 1 109.0648 -2.54
  111.0438 C6H7O2+ 1 111.0441 -1.88
  119.0489 C8H7O+ 1 119.0491 -2.17
  127.0751 C7H11O2+ 1 127.0754 -1.89
  137.0593 C8H9O2+ 1 137.0597 -2.6
  155.0699 C8H11O3+ 1 155.0703 -2.61
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  79.0539 17668.4 74
  81.0696 92144.3 389
  91.0539 27079.6 114
  93.0695 13516.4 57
  95.0489 15168.6 64
  109.0645 135326.4 572
  111.0438 3954.1 16
  119.0489 13608.2 57
  127.0751 2919.2 12
  137.0593 236058.7 999
  155.0699 38834.1 164
//