ACCESSION: MSBNK-BS-BS003970
RECORD_TITLE: 3-Hydroxy-4-methoxycinnamic acid (isoferulic acid); LC-ESI-QTOF; MS2; CE:50 eV; [M-H]-
DATE: 2017.12.01 (Created 2014.08.28)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

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: CAS 537-73-5
CH$LINK: INCHIKEY QURCVMIEKCOAJU-HWKANZROSA-N
CH$LINK: PUBCHEM CID:736186

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.023
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8496-1505.12
AC$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$FOCUSED_ION: PRECURSOR_M/Z 193
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-001i-0900000000-49f1d1fd82311df29713
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  105.0336 66 66
  115.0192 110 110
  132.0205 627 627
  133.0295 999 999
  134.0330 68 68
//