MassBank Record: BS003125



 Vanillic acid; LC-ESI-QTOF; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003125
RECORD_TITLE: Vanillic acid; LC-ESI-QTOF; MS
DATE: 2017.12.01 (2013.09.04)
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$NAME: Vanillic acid CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C8H8O4 CH$EXACT_MASS: 168.0423 CH$SMILES: C(OC1=C(C(=C(C(=C1[H])C(=O)O[H])[H])[H])O[H])([H])([H])[H] CH$IUPAC: InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11) CH$LINK: INCHIKEY WKOLLVMJNQIZCI-UHFFFAOYSA-N CH$LINK: CAS 121-34-6 CH$LINK: COMPTOX DTXSID6059522
AC$INSTRUMENT: Bruker impact HD AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.03 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8779-3005.41 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 154.8 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0a4i-0429110000-57f8760ce65d48cdc01f PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 108.021 73 73 123.045 104 104 152.011 257 257 167.035 346 346 168.038 29 29 230.058 26 26 245.081 63 63 273.040 41 41 274.046 33 33 289.071 209 209 290.074 33 33 303.050 33 33 333.061 233 233 334.064 38 38 341.085 33 33 357.059 999 999 358.062 155 155 359.063 28 28 417.998 52 52 419.028 42 42 475.028 31 31 479.094 80 80 479.998 32 32 483.975 28 28 541.065 203 203 542.067 48 48 //

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