ACCESSION: MSBNK-Keio_Univ-KO001108
RECORD_TITLE: trans-4-Hydroxy-3-methoxycinnamate; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-001i-1900000000-eff77e27aef254928643
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  59.100 574258.0 63
  89.000 712872.0 79
  92.100 24752.5 3
  95.300 217822.0 24
  97.000 737624.5 81
  105.900 331683.5 37
  108.200 14851.5 2
  117.200 638614.5 70
  118.100 39604.0 4
  133.000 693070.0 77
  133.800 9049514.0 999
  145.700 24752.5 3
  178.000 272277.5 30
//