ACCESSION: MSBNK-Keio_Univ-KO001071
RECORD_TITLE: Homovanillic acid; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-0019-0900000000-aafe8aee1cf8c42b941a
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  44.700 24752.5 1
  49.000 173267.5 2
  59.000 930694.0 12
  73.000 148515.0 2
  74.600 34653.5 1
  89.200 79208.0 1
  91.900 64356.5 1
  92.800 559406.5 7
  94.700 14851.5 1
  99.100 376238.0 5
  104.600 14851.5 1
  107.900 133663.5 2
  108.800 94059.5 1
  113.100 34653.5 1
  118.900 84158.5 1
  121.100 430693.5 6
  122.400 336634.0 4
  122.900 138614.0 2
  123.900 207921.0 3
  124.200 133663.5 2
  136.000 1019803.0 13
  137.100 77376315.0 999
  141.000 113861.5 1
  144.800 49505.0 1
  150.800 628713.5 8
  166.000 44554.5 1
  181.100 75688194.5 977
  199.600 24752.5 1
//