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MassBank Record: KO001073

Homovanillic acid; LC-ESI-QQ; MS2; CE:30 V; [M-H]-

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

ACCESSION: KO001073
RECORD_TITLE: Homovanillic acid; LC-ESI-QQ; MS2; CE:30 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID H059

CH$NAME: Homovanillate
CH$NAME: Homovanillic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C9H10O4
CH$EXACT_MASS: 182.05791
CH$SMILES: COc(c1)c(O)ccc(CC(O)=O)1
CH$IUPAC: InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)
CH$LINK: CAS 306-08-1
CH$LINK: KEGG C05582
CH$LINK: NIKKAJI J61.262F
CH$LINK: PUBCHEM SID:7908
CH$LINK: INCHIKEY QRMZSPFSDQBLIX-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5059791

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$SPLASH: splash10-0609-6900000000-11aa4fb169e782205ea3
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  44.900 9901.0 5
  49.000 158416.0 85
  59.400 1009902.0 539
  65.100 84158.5 45
  67.100 1128714.0 603
  77.000 138614.0 74
  78.700 59406.0 32
  92.800 34653.5 19
  93.700 54455.5 29
  94.100 49505.0 26
  105.100 79208.0 42
  107.400 34653.5 19
  107.900 34653.5 19
  109.300 94059.5 50
  111.100 59406.0 32
  121.100 94059.5 50
  122.100 1871289.0 999
  135.200 19802.0 11
  137.000 1257427.0 671
//

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