ACCESSION: MSBNK-HBM4EU-HB003821
RECORD_TITLE: Terrein; 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 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 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 4.669 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$FOCUSED_ION: BASE_PEAK 155.0702
MS$FOCUSED_ION: PRECURSOR_M/Z 155.0703
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2735875.845215
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$SPLASH: splash10-053r-9500000000-7585251ae9dc4a900760
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0385 C6H5+ 1 77.0386 -1.23
  79.054 C6H7+ 1 79.0542 -2.87
  81.0696 C6H9+ 1 81.0699 -2.83
  91.054 C7H7+ 1 91.0542 -2.87
  93.0694 C7H9+ 1 93.0699 -4.9
  95.049 C6H7O+ 1 95.0491 -1.65
  109.0646 C7H9O+ 1 109.0648 -1.57
  119.0487 C8H7O+ 1 119.0491 -3.48
  137.0594 C8H9O2+ 1 137.0597 -1.98
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  77.0385 4658.4 57
  79.054 31104.8 384
  81.0696 80800.6 999
  91.054 17652.1 218
  93.0694 2822.9 34
  95.049 6381.4 78
  109.0646 55871.6 690
  119.0487 5572.9 68
  137.0594 31500.4 389
//