ACCESSION: MSBNK-Keio_Univ-KO001109
RECORD_TITLE: trans-4-Hydroxy-3-methoxycinnamate; LC-ESI-QQ; MS2; CE:40 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2012.10.22)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID H074

CH$NAME: trans-4-Hydroxy-3-methoxycinnamate
CH$NAME: Ferulate
CH$NAME: 3-Methoxy-4-hydroxy-trans-cinnamate
CH$NAME: 4-Hydroxy-3-methoxycinnamic acid
CH$NAME: Ferulic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₁₀O₄
CH$EXACT_MASS: 194.05791
CH$SMILES: COc(c1)c(O)ccc(C=CC(O)=O)1
CH$IUPAC: InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+
CH$LINK: CAS 1135-24-6
CH$LINK: CHEBI 17620
CH$LINK: KEGG C01494
CH$LINK: NIKKAJI J7.273G
CH$LINK: PUBCHEM SID:4664
CH$LINK: INCHIKEY KSEBMYQBYZTDHS-HWKANZROSA-N
CH$LINK: COMPTOX DTXSID70892035

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V

MS$FOCUSED_ION: PRECURSOR_M/Z 193
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-001r-9700000000-18946fad05ffb1f78a7d
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  42.100 34653.5 32
  45.800 24752.5 23
  59.000 292079.5 270
  80.100 143564.5 133
  89.100 1079209.0 999
  92.200 69307.0 64
  95.000 103960.5 96
  97.100 480198.5 445
  105.700 49505.0 46
  106.000 118812.0 110
  108.100 44554.5 41
  117.000 108911.0 101
  131.500 34653.5 32
  133.000 722773.0 669
  133.800 668317.5 619
//