ACCESSION: MSBNK-RIKEN-PR040232
RECORD_TITLE: 3-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$NAME: 3-Methoxycinnamic acid
CH$NAME: trans-3-Methoxycinnamic acid
CH$NAME: (E)-3-(3-methoxyphenyl)prop-2-enoic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₁₀H₁₀O₃
CH$EXACT_MASS: 178.06299
CH$SMILES: COc(c1)cc(cc1)C=CC(O)=O
CH$IUPAC: InChI=1S/C10H10O3/c1-13-9-4-2-3-8(7-9)5-6-10(11)12/h2-7H,1H3,(H,11,12)/b6-5+
CH$LINK: CAS 6099-04-3
CH$LINK: PUBCHEM CID:637668
CH$LINK: INCHIKEY LZPNXAULYJPXEH-AATRIKPKSA-N
CH$LINK: COMPTOX DTXSID70875904

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$SPLASH: splash10-00kf-9400000000-42ef2751faa90eece18c
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  77.0406 1428 382
  77.0863 270.2 72
  79.0562 485.6 129
  89.0408 1393 372
  89.0902 251.3 67
  90.0488 3732 999
  90.0980 598.2 160
  91.0557 168.9 45
  92.0281 363.4 97
  101.0411 137.6 36
  102.0488 204.4 54
  103.0568 785 210
  103.1096 140 37
  105.0724 127.4 34
  118.0446 2223 595
  118.1004 365.7 97
  133.0679 303.7 81
//