ACCESSION: MSBNK-RIKEN-PR040236
RECORD_TITLE: 4-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$NAME: 4-Methoxycinnamic acid
CH$NAME: 3-(4-methoxyphenyl)prop-2-enoic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₁₀H₁₀O₃
CH$EXACT_MASS: 178.06299
CH$SMILES: COC1=CC=C(C=C1)/C=C/C(=O)O
CH$IUPAC: InChI=1S/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-4+
CH$LINK: CAS 943-89-5
CH$LINK: PUBCHEM CID:699414
CH$LINK: INCHIKEY AFDXODALSZRGIH-QPJJXVBHSA-N
CH$LINK: COMPTOX DTXSID1046059

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$SPLASH: splash10-03e9-1900000000-53a3d7a661e7d42fabbf
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  77.0385 208.3 116
  77.0834 42.43 23
  79.0546 230 128
  79.1013 51.17 28
  90.0460 349.3 194
  90.0954 69.1 38
  103.0541 281.2 156
  103.1067 42.98 23
  105.0696 115.1 64
  118.0413 560.8 312
  118.0982 85.56 47
  133.0651 1485 828
  133.1256 281.2 156
  161.0603 1790 999
  161.1268 304.1 169
//