ACCESSION: MSBNK-Keio_Univ-KO000512
RECORD_TITLE: Caffeic acid; LC-ESI-QQ; MS2; CE:30 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID C107

CH$NAME: Caffeate
CH$NAME: 3,4-Dihydroxycinnamic acid
CH$NAME: Caffeic acid
CH$NAME: cis-Caffeic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₉H₈O₄
CH$EXACT_MASS: 180.04226
CH$SMILES: C1=CC(=C(C=C1/C=C\C(=O)O)O)O
CH$IUPAC: InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2-
CH$LINK: CAS 331-39-5
CH$LINK: CHEBI 17395
CH$LINK: KEGG C01481
CH$LINK: NIKKAJI J1.524E
CH$LINK: PUBCHEM CID:1549111
CH$LINK: INCHIKEY QAIPRVGONGVQAS-RQOWECAXSA-N

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$FOCUSED_ION: PRECURSOR_M/Z 179
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-000i-0900000000-4013461a961ebed6fd99
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  45.900 158416.0 5
  59.300 64356.5 2
  73.200 59406.0 2
  79.000 693070.0 22
  81.100 44554.5 1
  89.000 287129.0 9
  91.300 366337.0 12
  93.000 153465.5 5
  97.000 2262378.5 72
  105.900 237624.0 8
  107.100 1410892.5 45
  108.100 94059.5 3
  109.000 103960.5 3
  116.900 564357.0 18
  132.000 79208.0 3
  133.200 212871.5 7
  134.100 6851492.0 217
  135.100 31534685.0 999
  136.200 49505.0 2
  150.900 24752.5 1
  161.300 64356.5 2
  176.900 19802.0 1
  178.900 123762.5 4
//