MassBank MassBank Search Contents Download

MassBank Record: KO000578

Gentisic acid; LC-ESI-QQ; MS2; CE:50 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO000578
RECORD_TITLE: Gentisic acid; LC-ESI-QQ; MS2; CE:50 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID D040

CH$NAME: 2,5-Dihydroxybenzoate
CH$NAME: Hydroquinonecarboxylic acid
CH$NAME: Gentisate
CH$NAME: Gentisic acid
CH$COMPOUND_CLASS: N/A
CH$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$LINK: CHEBI 17189
CH$LINK: KEGG C00628
CH$LINK: NIKKAJI J6.046A
CH$LINK: PUBCHEM SID:3901
CH$LINK: INCHIKEY WXTMDXOMEHJXQO-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4060078

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V

MS$FOCUSED_ION: PRECURSOR_M/Z 153
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0a4i-0900000000-ac95d834c95477f325a7
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  40.800 29703.0 18
  80.300 24752.5 15
  107.900 1673269.0 999
//

Imprint Feedback
system version 2.1.8
Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium
Responsible: Dr. Tobias Schulze