ACCESSION: MSBNK-RIKEN_ReSpect-PT203280
RECORD_TITLE: 3,4-Dihydroxybenzoate, Protocatechuic acid, 3,4-Dihydroxybenzoic acid, 4-Carboxy-1,2-dihydroxybenzene, Protocatechuate, Catechol-4-carboxylic Acid, 3,4-dihydroxybenzoic acid; 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$NAME: 3,4-Dihydroxybenzoate
CH$NAME: Protocatechuic acid
CH$NAME: 3,4-Dihydroxybenzoic acid
CH$NAME: 4-Carboxy-1,2-dihydroxybenzene
CH$NAME: Protocatechuate
CH$NAME: Catechol-4-carboxylic Acid
CH$NAME: 3,4-dihydroxybenzoic acid
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Benzoic acid CLASS3 Protocatechuic acid
CH$FORMULA: C₇H₆O₄
CH$EXACT_MASS: 154.121
CH$SMILES: C1=CC(=C(C=C1C(=O)O)O)O
CH$IUPAC: InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)
CH$LINK: CAS 99-50-3
CH$LINK: INCHIKEY YQUVCSBJEUQKSH-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 153.01881

PK$SPLASH: splash10-0a4i-0900000000-58c9b8232fbc187217d4
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  108.0218 124.4 146
  109.0297 851.7 999
  153.0188 293.7 344
//