MassBank Record: BS003118



 5-Methoxysalicylic 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: BS003118
RECORD_TITLE: 5-Methoxysalicylic 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$NAME: 5-Methoxysalicylic acid CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C8H8O4 CH$EXACT_MASS: 168.0423 CH$SMILES: C(OC1=C(C(=C(C(=C1[H])[H])O[H])C(=O)O[H])[H])([H])([H])[H] CH$IUPAC: InChI=1S/C8H8O4/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11) CH$LINK: INCHIKEY IZZIWIAOVZOBLF-UHFFFAOYSA-N CH$LINK: CAS 2612-02-4 CH$LINK: COMPTOX DTXSID0062551
AC$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$MASS_SPECTROMETRY: PEAK_WIDTH 0.032 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.873-3005.32 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 319.8 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 167.036 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0pvi-0900000000-46471751a79101b1fd39 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 95.013 24 24 108.023 999 999 109.026 56 56 123.010 30 30 152.013 758 758 153.016 54 54 167.036 524 524 168.040 49 49 //

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