ACCESSION: MSBNK-Keio_Univ-KO001074
RECORD_TITLE: Homovanillic acid; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-014i-9200000000-1bc951858c2e658a79af
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  49.000 123762.5 90
  58.800 480198.5 347
  64.800 44554.5 32
  67.000 1381189.5 999
  78.600 54455.5 39
  80.700 14851.5 11
  89.300 14851.5 11
  92.700 29703.0 21
  94.300 34653.5 25
  106.700 19802.0 14
  108.300 29703.0 21
  109.900 14851.5 11
  119.800 29703.0 21
  121.300 153465.5 111
  121.900 202970.5 147
  137.000 118812.0 86
//