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MassBank Record: KO000588

Dihydrocaffeic acid; LC-ESI-QQ; MS2; CE:50 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO000588
RECORD_TITLE: Dihydrocaffeic acid; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-0a4l-9600000000-a48102a57ed6eae9a8bf
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  41.100 559406.5 849
  45.200 59406.0 90
  52.800 24752.5 38
  59.200 658416.5 999
  65.300 69307.0 105
  78.700 14851.5 23
  80.800 74257.5 113
  89.900 39604.0 60
  91.400 89109.0 135
  93.300 272277.5 413
  108.000 410891.5 623
  109.000 455446.0 691
  117.000 143564.5 218
  118.900 54455.5 83
  121.300 84158.5 128
  133.600 34653.5 53
  135.200 59406.0 90
//

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