ACCESSION: MSBNK-RIKEN-PR040224
RECORD_TITLE: 2-Methoxycinnamic acid; LC-ESI-QTOF; MS2; CE:30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 179.1
MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE MassLynx 4.1

PK$SPLASH: splash10-00or-9800000000-ded6dabc7f26d69e1b75
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  77.0406 1374 663
  77.0866 402.6 194
  79.0563 702.3 338
  79.1027 210.6 101
  89.0408 424 204
  89.0900 120 57
  90.0485 734.7 354
  90.0977 191.9 92
  91.0562 145.6 70
  91.1056 43.68 21
  94.0431 63.23 30
  103.0566 658.7 317
  103.1104 174.4 84
  105.0723 441.2 212
  105.1266 108.8 52
  107.0519 179.3 86
  107.1056 51.65 24
  115.0568 69.18 33
  118.0444 2070 999
  118.0868 42.46 20
  118.1015 519.7 250
  146.0402 88.14 42
//