ACCESSION: MSBNK-HBM4EU-HB003820
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 POSITIVE
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 4.669 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$SPLASH: splash10-052r-1900000000-9b64a939b928ee1f130d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0386 C6H5+ 1 77.0386 -0.24
  79.0539 C6H7+ 1 79.0542 -4.22
  81.0697 C6H9+ 1 81.0699 -2.08
  91.0542 C7H7+ 1 91.0542 -0.44
  93.0697 C7H9+ 1 93.0699 -2.03
  95.0488 C6H7O+ 1 95.0491 -3.09
  109.0647 C7H9O+ 1 109.0648 -1.01
  119.049 C8H7O+ 1 119.0491 -0.79
  137.0596 C8H9O2+ 1 137.0597 -0.42
  155.0703 C8H11O3+ 1 155.0703 0.02
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  77.0386 2542.4 9
  79.0539 4438.2 16
  81.0697 38851.9 145
  91.0542 15807.7 59
  93.0697 10876.6 40
  95.0488 6994.2 26
  109.0647 94445.6 353
  119.049 5115.4 19
  137.0596 267210 999
  155.0703 97665.4 365
//