MassBank Record: BS003971



 3-Hydroxy-4-methoxycinnamic acid (isoferulic acid); LC-ESI-QTOF; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003971
RECORD_TITLE: 3-Hydroxy-4-methoxycinnamic acid (isoferulic acid); LC-ESI-QTOF; MS
DATE: 2017.12.01 (2014.08.28)
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$NAME: 3-Hydroxy-4-methoxycinnamic acid (isoferulic acid) CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C10H10O4 CH$EXACT_MASS: 194.0579 CH$SMILES: C(OC1=C(C(=C(C(=C1[H])[H])/C(=C(/C(=O)O[H])\[H])/[H])[H])O[H])([H])([H])[H] CH$IUPAC: InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ CH$LINK: INCHIKEY QURCVMIEKCOAJU-HWKANZROSA-N CH$LINK: CAS 537-73-5
AC$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$MASS_SPECTROMETRY: PEAK_WIDTH 0.017 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8494-1505.13 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 293.4 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-005l-0902100000-6fc8730bd28daa779b66 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 121.0292 20 20 133.0296 20 20 134.0377 574 574 135.0407 48 48 137.0247 72 72 178.0277 999 999 179.0305 88 88 193.0512 981 981 194.0541 93 93 292.9754 20 20 385.0938 625 625 386.0968 124 124 387.1000 25 25 407.0752 81 81 409.0906 281 281 410.0937 61 61 //

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