MassBank Record: BS003136



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

ACCESSION: BS003136
RECORD_TITLE: Hydrocinnamic 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$NAME: Hydrocinnamic acid CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C9H10O2 CH$EXACT_MASS: 150.0681 CH$SMILES: C1(=C(C(=C(C(=C1[H])[H])C(C(C(=O)O[H])([H])[H])([H])[H])[H])[H])[H] CH$IUPAC: InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) CH$LINK: INCHIKEY XMIIGOLPHOKFCH-UHFFFAOYSA-N CH$LINK: CAS 501-52-0 CH$LINK: COMPTOX DTXSID2047064
AC$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 94.8772-3005.4 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 470.4 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-00dj-0229210000-3bd038d0275527aaf06e PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 149.061 507 507 150.064 42 42 217.048 140 140 231.984 56 56 248.987 43 43 251.002 41 41 279.019 140 140 285.036 37 37 305.137 50 50 321.111 999 999 322.114 184 184 323.116 32 32 339.988 31 31 343.966 37 37 355.060 31 31 382.051 165 165 383.081 127 127 384.086 38 38 387.103 31 31 389.098 49 49 399.055 42 42 415.097 31 31 444.051 217 217 445.055 48 48 448.029 31 31 487.144 86 86 493.160 58 58 548.115 148 148 549.115 53 53 561.145 32 32 652.175 71 71 659.194 38 38 665.210 62 62 837.262 35 35 //

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