ACCESSION: MSBNK-RIKEN_ReSpect-PT109520
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: 2008.07.28
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$NAME: DHB
CH$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 POSITIVE
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 155.03441

PK$SPLASH: splash10-000b-9800000000-35424c6ac43370b30b89
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  67.9333 3.825 74
  81.0317 12.75 247
  85.9416 4.324 84
  92.9659 5.037 97
  98.982 45.36 877
  99.51 6.863 133
  109.0261 9.404 182
  113.9367 5.201 101
  113.9587 4.178 81
  137.0189 51.67 999
  155.0344 3.927 76
//