ACCESSION: MSBNK-RIKEN-PR040223
RECORD_TITLE: 2-Methoxycinnamic acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H-H2O]+
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$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 161.1
MS$FOCUSED_ION: ION_TYPE [M+H-H2O]+
MS$DATA_PROCESSING: WHOLE MassLynx 4.1

PK$SPLASH: splash10-08fr-1900000000-ef0c2f0c74ba86087d30
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  77.0389 1280 151
  77.0852 287.3 34
  79.0545 1291 153
  79.1014 329.5 39
  89.0391 413.8 49
  90.0468 546.9 64
  103.0546 1149 136
  103.1080 247.9 29
  105.0702 4739 562
  105.1241 1019 120
  115.0552 211.4 25
  118.0418 4185 496
  118.0990 868.9 103
  133.0658 200.4 23
  146.0371 2005 238
  146.1005 391.3 46
  161.0603 8415 999
  161.1276 1766 209
  161.2567 234.5 27
  162.0642 223.2 26
//