ACCESSION: MSBNK-Keio_Univ-KO001110
RECORD_TITLE: trans-4-Hydroxy-3-methoxycinnamate; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-001r-9300000000-e2221a73d3d078bf6e03
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  41.900 9901.0 19
  59.300 79208.0 155
  80.300 212871.5 417
  89.100 509901.5 999
  90.800 24752.5 48
  92.200 49505.0 97
  95.100 49505.0 97
  96.900 252475.5 495
  106.000 44554.5 87
  108.000 19802.0 39
  132.000 79208.0 155
  133.000 232673.5 456
  133.300 99010.0 194
  134.300 24752.5 48
  134.900 24752.5 48
//