ACCESSION: MSBNK-Keio_Univ-KO000584
RECORD_TITLE: Dihydrocaffeic acid; LC-ESI-QQ; MS2; CE:10 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 D047

CH$NAME: Dihydrocafeate
CH$NAME: Dihydrocaffeic acid
CH$NAME: 3,4-Dihydroxyphenylpropionic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₉H₁₀O₄
CH$EXACT_MASS: 182.05791
CH$SMILES: OC(=O)CCc(c1)cc(O)c(O)c1
CH$IUPAC: InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13)
CH$LINK: CAS 1078-61-1
CH$LINK: KEGG C10447
CH$LINK: NIKKAJI J12.480J
CH$LINK: PUBCHEM SID:12630
CH$LINK: INCHIKEY DZAUWHJDUNRCTF-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID40221919

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 10 V

MS$FOCUSED_ION: PRECURSOR_M/Z 181
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-001i-0900000000-4589cb5cf740dc1eefe5
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  44.700 217822.0 3
  59.000 574258.0 7
  72.600 24752.5 1
  93.000 158416.0 2
  99.000 217822.0 3
  109.000 227723.0 3
  119.100 212871.5 3
  120.800 242574.5 3
  123.000 54455.5 1
  135.100 74257.5 1
  137.000 4316836.0 55
  141.200 237624.0 3
  144.900 143564.5 2
  148.700 108911.0 1
  151.300 103960.5 1
  181.200 78381266.5 999
//