ACCESSION: MSBNK-Keio_Univ-KO001072
RECORD_TITLE: Homovanillic acid; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-000i-1900000000-313fe6eb451badd5c052
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  44.700 54455.5 5
  49.200 391089.5 38
  59.100 1301981.5 128
  66.900 133663.5 13
  72.800 54455.5 5
  77.000 59406.0 6
  78.900 29703.0 3
  85.000 29703.0 3
  89.200 64356.5 6
  91.400 9901.0 1
  93.400 29703.0 3
  99.200 183168.5 18
  105.100 133663.5 13
  107.200 84158.5 8
  108.800 39604.0 4
  111.000 39604.0 4
  119.100 54455.5 5
  120.700 168317.0 17
  122.100 3831687.0 376
  136.000 103960.5 10
  137.100 10168327.0 999
  166.300 44554.5 4
  181.100 2534656.0 249
//