ACCESSION: MSBNK-Keio_Univ-KO000514
RECORD_TITLE: Caffeic acid; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-001r-8900000000-81ea3878c2912bdddf71
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  40.700 19802.0 15
  46.000 54455.5 40
  51.400 24752.5 18
  64.900 79208.0 58
  79.200 178218.0 131
  80.200 450495.5 332
  80.900 29703.0 22
  89.200 881189.0 649
  90.800 163366.5 120
  93.100 54455.5 40
  96.900 707921.5 521
  103.900 39604.0 29
  106.300 168317.0 124
  107.100 153465.5 113
  108.000 133663.5 98
  109.000 148515.0 109
  115.100 24752.5 18
  117.100 108911.0 80
  132.100 64356.5 47
  132.300 29703.0 22
  133.900 1356437.0 999
  135.200 618812.5 456
//