ACCESSION: MSBNK-HBM4EU-HB003331
RECORD_TITLE: Terrein; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal)
AC$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 4.717 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$FOCUSED_ION: BASE_PEAK 153.0558
MS$FOCUSED_ION: PRECURSOR_M/Z 153.0557
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1525738.071777
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$SPLASH: splash10-0udi-0900000000-7fbf5cc18cecbee5a255
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  85.0294 C4H5O2- 1 85.0295 -1.02
  91.0555 C7H7- 1 91.0553 2.13
  95.0502 C6H7O- 1 95.0502 -0.03
  97.0295 C5H5O2- 1 97.0295 -0.02
  97.066 C6H9O- 1 97.0659 1.46
  107.0505 C7H7O- 1 107.0502 2.73
  109.066 C7H9O- 1 109.0659 0.6
  112.0165 C5H4O3- 1 112.0166 -0.74
  123.0455 C7H7O2- 1 123.0452 2.7
  124.0169 C6H4O3- 1 124.0166 2.48
  125.0609 C7H9O2- 1 125.0608 0.72
  135.0452 C8H7O2- 1 135.0452 0.08
  153.0557 C8H9O3- 1 153.0557 0.05
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  85.0294 2484.9 6
  91.0555 1801.4 4
  95.0502 6410 16
  97.0295 9256.4 23
  97.066 6947.9 17
  107.0505 5929.9 15
  109.066 23400.4 60
  112.0165 24364.4 62
  123.0455 3001.2 7
  124.0169 12769.6 32
  125.0609 58263.9 149
  135.0452 53966 138
  153.0557 388235.6 999
//