ACCESSION: MSBNK-RIKEN-PR040222
RECORD_TITLE: 2-Methoxycinnamic acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
DATE: 2016.01.19 (Created 2008.03.03, modified 2011.05.06)
AUTHORS: Matsuda F, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: 2-Methoxycinnamic acid
CH$NAME: (E)-3-(2-methoxyphenyl)prop-2-enoic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₁₀H₁₀O₃
CH$EXACT_MASS: 178.06299
CH$SMILES: COc(c1)c(ccc1)C=CC(O)=O
CH$IUPAC: InChI=1S/C10H10O3/c1-13-9-5-3-2-4-8(9)6-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-6+
CH$LINK: CAS 6099-03-2
CH$LINK: PUBCHEM CID:734154
CH$LINK: INCHIKEY FEGVSPGUHMGGBO-VOTSOKGWSA-N

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$SPLASH: splash10-03di-1900000000-61c802f1f495cabd980a
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  77.0388 1711 96
  77.0849 434 24
  79.0543 1752 98
  79.1011 417.4 23
  89.0386 420.8 23
  90.0466 678.8 38
  103.0547 1575 88
  103.1078 376.9 21
  105.0702 6278 352
  105.1239 1477 83
  107.0495 1053 59
  118.0417 4918 276
  118.0987 1082 60
  137.0603 1088 61
  146.0373 2540 142
  146.1004 511.7 28
  161.0603 17770 999
  161.1273 4205 236
  161.2561 567 31
//