ACCESSION: MSBNK-Keio_Univ-KO001107
RECORD_TITLE: trans-4-Hydroxy-3-methoxycinnamate; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-001i-0900000000-0b9174ecaba08b2f01b9
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  59.100 965347.5 48
  72.700 9901.0 1
  86.800 54455.5 3
  89.200 59406.0 3
  95.300 297030.0 15
  97.200 930694.0 47
  106.100 39604.0 2
  106.800 44554.5 2
  111.300 59406.0 3
  117.100 1183169.5 59
  117.500 202970.5 10
  118.100 29703.0 1
  133.900 19975267.5 999
  135.100 24752.5 1
  146.000 272277.5 14
  149.300 2415844.0 121
  178.400 4569311.5 229
  193.100 2688121.5 134
//