MassBank Record: BS003106



 2,5-Dihydroxybenzoic acid; LC-ESI-QTOF; MS2; CE:10 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003106
RECORD_TITLE: 2,5-Dihydroxybenzoic acid; LC-ESI-QTOF; MS2; CE:10 eV; [M-H]-
DATE: 2017.12.01 (2013.09.05)
AUTHORS: , Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA 4.0 International

CH$NAME: 2,5-Dihydroxybenzoic acid CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C7H6O4 CH$EXACT_MASS: 154.0266 CH$SMILES: C1(=C(C(=C(C(=C1O[H])[H])C(=O)O[H])O[H])[H])[H] CH$IUPAC: InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11) CH$LINK: INCHIKEY WXTMDXOMEHJXQO-UHFFFAOYSA-N CH$LINK: CAS 490-79-9
AC$INSTRUMENT: Bruker impact HD AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5 AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.034 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.874-3005.65 AC$CHROMATOGRAPHY: COLUMN_NAME Waters Acquity BEH C18 1.7um x 2.1 x 150 mm AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 20/80 at 35 min; 5/95 at 35 min, 5/95 at 38 min; 95/5 at 38.1 min, 95/5 at 45 min AC$CHROMATOGRAPHY: FLOW_RATE FLOW_RATE 560 uL / min AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05 % formic acid AC$CHROMATOGRAPHY: RETENTION_TIME 107.4 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 153.026 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0a4i-0900000000-ddf5ec6162fb4b835c3a PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 108.026 999 999 109.034 952 952 110.037 56 56 123.013 29 29 153.026 786 786 154.029 44 44 //