ACCESSION: MSBNK-RIKEN_ReSpect-PT203940
RECORD_TITLE: 1,2-Benzenediol, o-Benzenediol, o-Diphenol, 1,2-dihydroxybenzen, Catechol, Pyrocatechinic acid, Brenzcatechin, Oxyphenic acid, o-Phenylenediol, Pyrocatechuic Acid, Phthalhydroquinone, Pyrocatechol, benzene-1,2-diol; LC-ESI-QTOF; MS2
DATE: 2008.07.28
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: 1,2-Benzenediol
CH$NAME: o-Benzenediol
CH$NAME: o-Diphenol
CH$NAME: 1,2-dihydroxybenzen
CH$NAME: Catechol
CH$NAME: Pyrocatechinic acid
CH$NAME: Brenzcatechin
CH$NAME: Oxyphenic acid
CH$NAME: o-Phenylenediol
CH$NAME: Pyrocatechuic Acid
CH$NAME: Phthalhydroquinone
CH$NAME: Pyrocatechol
CH$NAME: benzene-1,2-diol
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Other CLASS3 Catechol
CH$FORMULA: C₆H₆O₂
CH$EXACT_MASS: 110.112
CH$SMILES: C1=CC=C(C(=C1)O)O
CH$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: INCHIKEY YCIMNLLNPGFGHC-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

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

PK$SPLASH: splash10-0a4i-0900000000-c94dab4d218dbb3bb108
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  91.0189 13.98 30
  108.0217 72.49 156
  109.029 465.7 999
//