ACCESSION: MSBNK-RIKEN-PR040231
RECORD_TITLE: 3-Methoxycinnamic acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H-H2O]+
DATE: 2016.01.19 (Created 2008.04.25, modified 2011.05.06)
AUTHORS: Matsuda F, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: 3-Methoxycinnamic acid
CH$NAME: trans-3-Methoxycinnamic acid
CH$NAME: (E)-3-(3-methoxyphenyl)prop-2-enoic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₁₀H₁₀O₃
CH$EXACT_MASS: 178.06299
CH$SMILES: COc(c1)cc(cc1)C=CC(O)=O
CH$IUPAC: InChI=1S/C10H10O3/c1-13-9-4-2-3-8(7-9)5-6-10(11)12/h2-7H,1H3,(H,11,12)/b6-5+
CH$LINK: CAS 6099-04-3
CH$LINK: PUBCHEM CID:637668
CH$LINK: INCHIKEY LZPNXAULYJPXEH-AATRIKPKSA-N
CH$LINK: COMPTOX DTXSID70875904

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 161.1
MS$FOCUSED_ION: ION_TYPE [M+H-H2O]+
MS$DATA_PROCESSING: WHOLE MassLynx 4.1

PK$SPLASH: splash10-03yi-2900000000-6d5ea27fe5c8e82098e2
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  77.0388 281.6 114
  79.0542 221.3 89
  89.0384 253.6 102
  89.0883 51.47 20
  90.0464 919.7 373
  90.0965 187.3 76
  92.0261 67.71 27
  102.0474 55.15 22
  103.0545 459.1 186
  103.1081 87.81 35
  105.0703 209.4 84
  118.0416 1571 637
  118.0985 305.1 123
  133.0653 1585 643
  133.1259 276.2 112
  161.0603 2462 999
  161.1275 432.5 175
  162.0637 65.26 26
//