ACCESSION: MSBNK-RIKEN-PR100636
RECORD_TITLE: Catechol; LC-ESI-QTOF; MS2; CE:30 V; [M-H]-
DATE: 2016.01.19 (Created 2010.06.21, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Catechol
CH$NAME: 1,2-dihydroxybenzen
CH$NAME: Pyrocatechol
CH$NAME: 1,2-Benzenediol
CH$NAME: Brenzcatechin
CH$NAME: o-Benzenediol
CH$NAME: Pyrocatechinic acid
CH$NAME: Pyrocatechuic Acid
CH$NAME: o-Diphenol
CH$NAME: Oxyphenic acid
CH$NAME: o-Phenylenediol
CH$NAME: Phthalhydroquinone
CH$COMPOUND_CLASS: Alcohol
CH$FORMULA: C₆H₆O₂
CH$EXACT_MASS: 110.03678
CH$SMILES: Oc(c1)c(O)ccc1
CH$IUPAC: InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H
CH$LINK: CAS 120-80-9
CH$LINK: CHEMSPIDER 11181185
CH$LINK: KAPPAVIEW KPC00370
CH$LINK: KEGG C00090
CH$LINK: KNAPSACK C00002644
CH$LINK: PUBCHEM CID:289
CH$LINK: INCHIKEY YCIMNLLNPGFGHC-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3020257

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 109.02898
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0a4i-1900000000-edd8ba1e77bbb2f76304
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  81.0349 2.115 97
  91.0183 6.365 292
  108.0193 21.72 995
  109.0290 21.8 999
//