ACCESSION: MSBNK-HBM4EU-HB003333
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 NEGATIVE
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 4.717 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$SPLASH: splash10-0udi-1900000000-aedfe1f7101c5f67edf0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0348 C4H5O- 1 69.0346 2.38
  91.0555 C7H7- 1 91.0553 1.87
  95.0503 C6H7O- 1 95.0502 0.29
  97.0294 C5H5O2- 1 97.0295 -0.8
  97.066 C6H9O- 1 97.0659 0.68
  107.0502 C7H7O- 1 107.0502 -0.62
  109.066 C7H9O- 1 109.0659 1.23
  112.0165 C5H4O3- 1 112.0166 -0.67
  123.0452 C7H7O2- 1 123.0452 0.71
  124.0167 C6H4O3- 1 124.0166 1.06
  125.0608 C7H9O2- 1 125.0608 0.36
  135.0451 C8H7O2- 1 135.0452 -0.37
  138.0322 C7H6O3- 1 138.0322 -0.63
  153.0557 C8H9O3- 1 153.0557 -0.25
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  69.0348 3615.8 20
  91.0555 3010.5 17
  95.0503 8886.5 51
  97.0294 5876.8 34
  97.066 20076.2 116
  107.0502 13984.8 80
  109.066 16208.8 93
  112.0165 23129.8 133
  123.0452 2901.5 16
  124.0167 17540 101
  125.0608 58496.5 338
  135.0451 57787.1 334
  138.0322 2831.1 16
  153.0557 172644.4 999
//