ACCESSION: MSBNK-BS-BS003971
RECORD_TITLE: 3-Hydroxy-4-methoxycinnamic acid (isoferulic acid); LC-ESI-QTOF; MS
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$MASS_SPECTROMETRY: MS_TYPE MS
AC$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
//