ACCESSION: MSBNK-RIKEN-PR040230
RECORD_TITLE: 3-Methoxycinnamic acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
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$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 179.1
MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE MassLynx 4.1

PK$SPLASH: splash10-03di-1900000000-777f463de02010b19797
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  77.0388 633 69
  79.0547 500.1 54
  89.0392 518.6 56
  90.0467 1840 201
  90.0967 371.8 40
  103.0548 1021 111
  103.1081 208 22
  105.0705 437.2 47
  118.0417 3228 352
  118.0990 649.2 70
  133.0656 3851 420
  133.1266 760.7 83
  161.0603 9143 999
  161.1275 1774 193
  161.2570 280.1 30
  162.0631 183.6 20
//