ACCESSION: MSBNK-RIKEN-PR100832
RECORD_TITLE: Gentisic acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2010.06.21, 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 NEGATIVE
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$FOCUSED_ION: PRECURSOR_M/Z 153.01881
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

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
//