ACCESSION: MSBNK-RIKEN-PR040237
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 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$SPLASH: splash10-00mo-9600000000-1dd0b8897a3d399d48fc
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  75.0240 185.3 33
  77.0396 3739 677
  77.0853 693.4 125
  79.0553 1715 310
  79.1020 309.6 56
  89.0399 2372 429
  89.0885 399.6 72
  90.0476 5516 999
  90.0972 1004 181
  91.0554 745.6 135
  92.0266 682.9 123
  94.0426 297.4 53
  101.0398 443.9 80
  102.0479 472 85
  103.0557 2256 408
  103.1081 398.3 72
  105.0711 407.7 73
  118.0431 4636 839
  118.0990 766 138
  119.0508 319.4 57
  133.0670 2000 362
  133.1268 327.1 59
  161.0626 166.9 30
//