ACCESSION: MSBNK-RIKEN-PR100383
RECORD_TITLE: Gentisic acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
DATE: 2016.01.19 (Created 2009.09.10, 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$NAME: 2,5-dihydroxy benzoic acid
CH$NAME: 2,5-DHBA
CH$NAME: DHB
CH$NAME: 2,5-Dihydroxybenzoate
CH$NAME: 2,5-Dioxybenzoic acid
CH$NAME: Gentisic acid
CH$NAME: Gentisate
CH$NAME: Hydroquinonecarboxylic acid
CH$NAME: Gensigen
CH$NAME: Gentinatre
CH$NAME: Gentidol
CH$NAME: Gentalpin
CH$NAME: Gentasol
CH$NAME: Gentisan
CH$NAME: Gentisod
CH$NAME: 5-Hydroxysalicylic acid
CH$COMPOUND_CLASS: Carboxylic acids
CH$FORMULA: C₇H₆O₄
CH$EXACT_MASS: 154.02661
CH$SMILES: Oc(c1)cc(C(O)=O)c(O)c1
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$LINK: CHEMSPIDER 3350
CH$LINK: KEGG C00628
CH$LINK: KNAPSACK C00002648
CH$LINK: PUBCHEM CID:3469
CH$LINK: INCHIKEY WXTMDXOMEHJXQO-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4060078

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$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$FOCUSED_ION: PRECURSOR_M/Z 155.03441
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

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
  98.9820 45.36 877
  99.5100 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
//