ACCESSION: MSBNK-RIKEN-PR040234
RECORD_TITLE: 4-Methoxycinnamic acid; LC-ESI-QTOF; MS2; CE:30 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$NAME: 4-Methoxycinnamic acid
CH$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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 177.1
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MassLynx 4.1

PK$SPLASH: splash10-014i-1900000000-3927439c287110a6a2f1
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  53.1413 10.13 32
  60.6276 12.15 38
  65.0402 8.101 25
  89.1182 8.101 25
  91.9373 14.18 45
  95.4066 8.101 25
  104.6637 11.14 35
  110.7138 9.114 29
  111.6245 10.13 32
  116.0094 11.14 35
  117.0721 312.1 999
  117.9591 47.59 152
  118.8310 17.22 55
  121.7825 10.13 32
  175.0823 7.089 22
  188.8847 7.089 22
//