ACCESSION: MSBNK-Keio_Univ-KO003079
RECORD_TITLE: 6-Hydroxynicotinic 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 H015

CH$NAME: 6-Hydroxynicotinate
CH$NAME: 6-Hydroxynicotinic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₆H₅NO₃
CH$EXACT_MASS: 139.02694
CH$SMILES: O=C(C=1)NC=C(C1)C(O)=O
CH$IUPAC: InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10)
CH$LINK: CAS 5006-66-6
CH$LINK: CHEBI 16168
CH$LINK: KEGG C01020
CH$LINK: NIKKAJI J208I
CH$LINK: PUBCHEM SID:4265
CH$LINK: INCHIKEY BLHCMGRVFXRYRN-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0057754

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 140
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-056r-9300000000-83afe01d9035d8d824a5
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  40.000 24752.5 14
  50.100 99010.0 56
  58.100 970298.0 550
  58.600 14851.5 8
  63.000 29703.0 17
  68.000 24752.5 14
  71.300 54455.5 31
  72.900 123762.5 70
  76.000 1762378.0 999
  78.900 24752.5 14
  80.000 227723.0 129
  81.000 24752.5 14
  83.500 19802.0 11
  84.500 29703.0 17
  86.800 14851.5 8
  89.200 24752.5 14
  90.800 24752.5 14
  94.900 34653.5 20
  101.700 49505.0 28
  104.900 178218.0 101
  107.800 89109.0 51
  109.700 54455.5 31
  119.000 29703.0 17
  122.200 99010.0 56
  122.900 193069.5 109
  134.800 54455.5 31
  140.100 529703.5 300
  149.000 49505.0 28
//