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MassBank Record: KO000585

Dihydrocaffeic acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]-

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

ACCESSION: KO000585
RECORD_TITLE: Dihydrocaffeic acid; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-000i-1900000000-8a038a280dd3f89e7884
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  45.200 247525.0 13
  57.400 14851.5 1
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  80.800 198020.0 10
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  118.000 49505.0 3
  118.900 2391091.5 122
  121.000 3282181.5 168
  122.300 698020.5 36
  135.000 2019804.0 103
  137.200 19500019.5 999
  138.700 19802.0 1
  141.000 24752.5 1
  144.600 19802.0 1
  149.300 138614.0 7
  165.900 173267.5 9
  181.200 7163373.5 367
//

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