ACCESSION: MSBNK-RIKEN_ReSpect-PT209520
RECORD_TITLE: DHB, Gensigen, 5-Hydroxysalicylic acid, Gentisic acid, 2,5-dihydroxybenzoic acid, Gentalpin, Gentidol, 2,5-Dihydroxybenzoate, 2,5-Dioxybenzoic acid, Gentisate, 2,5-dihydroxy benzoic acid, Gentinatre, Gentasol, 2,5-DHBA, Gentisan, Hydroquinonecarboxylic acid, Gentisod; LC-ESI-QTOF; MS2
DATE: 2008.07.29
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$NAME: DHB
CH$NAME: Gensigen
CH$NAME: 5-Hydroxysalicylic acid
CH$NAME: Gentisic acid
CH$NAME: 2,5-dihydroxybenzoic acid
CH$NAME: Gentalpin
CH$NAME: Gentidol
CH$NAME: 2,5-Dihydroxybenzoate
CH$NAME: 2,5-Dioxybenzoic acid
CH$NAME: Gentisate
CH$NAME: 2,5-dihydroxy benzoic acid
CH$NAME: Gentinatre
CH$NAME: Gentasol
CH$NAME: 2,5-DHBA
CH$NAME: Gentisan
CH$NAME: Hydroquinonecarboxylic acid
CH$NAME: Gentisod
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Benzoic acid CLASS3 Gentisic acid
CH$FORMULA: C₇H₆O₄
CH$EXACT_MASS: 154.121
CH$SMILES: C1=CC(=C(C=C1O)C(=O)O)O
CH$IUPAC: InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)
CH$LINK: CAS 490-79-9
CH$LINK: INCHIKEY WXTMDXOMEHJXQO-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$SPLASH: splash10-0a4i-0900000000-56fe39ec90c2e54662db
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  108.0218 668.7 934
  109.0294 715.1 999
  153.0188 474.3 663
//