ACCESSION: MSBNK-Keio_Univ-KO000587
RECORD_TITLE: Dihydrocaffeic acid; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-0a4i-9700000000-53a68c60a48fdb8e01e6
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  41.100 450495.5 183
  45.200 123762.5 50
  52.900 24752.5 10
  57.000 19802.0 8
  59.200 2455448.0 999
  67.200 39604.0 16
  78.400 14851.5 6
  81.200 207921.0 85
  90.200 29703.0 12
  91.000 59406.0 24
  93.000 871288.0 354
  96.700 14851.5 6
  106.800 44554.5 18
  107.500 103960.5 42
  108.200 262376.5 107
  109.400 1445546.0 588
  116.900 89109.0 36
  119.000 410891.5 167
  121.000 465347.0 189
  122.300 113861.5 46
  134.400 94059.5 38
  135.300 608911.5 248
//