MassBank Record: MSBNK-BS-BS003971
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
//