ACCESSION: MSBNK-Keio_Univ-KO000586
RECORD_TITLE: Dihydrocaffeic acid; LC-ESI-QQ; MS2; CE:30 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$NAME: Dihydrocaffeate
CH$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 30 V

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

PK$SPLASH: splash10-0a4i-6900000000-2b1f1c909f6abe0d4256
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  41.100 99010.0 16
  45.200 168317.0 27
  59.000 6267333.0 999
  70.700 14851.5 2
  79.000 34653.5 6
  80.900 242574.5 39
  89.500 19802.0 3
  91.300 99010.0 16
  93.000 727723.5 116
  95.200 356436.0 57
  107.400 232673.5 37
  107.800 193069.5 31
  109.300 3346538.0 533
  118.000 74257.5 12
  118.900 1272278.5 203
  121.100 2579210.5 411
  121.900 876238.5 140
  135.300 1985150.5 316
  137.000 1054456.5 168
  166.000 59406.0 9
  181.200 79208.0 13
//