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MassBank Record: KO003078

6-Hydroxynicotinic acid; LC-ESI-QQ; MS2; CE:10 V; [M+H]+

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

ACCESSION: KO003078
RECORD_TITLE: 6-Hydroxynicotinic 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 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 10 V

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

PK$SPLASH: splash10-0fb9-9400000000-f3f7cac93e02959bf634
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  43.700 19802.0 4
  50.200 3262379.5 595
  54.000 227723.0 42
  58.100 49505.0 9
  62.700 59406.0 11
  67.900 539604.5 98
  73.000 49505.0 9
  76.200 5480203.5 999
  79.900 623763.0 114
  81.800 34653.5 6
  84.200 49505.0 9
  86.900 24752.5 5
  90.900 272277.5 50
  93.800 39604.0 7
  94.900 24752.5 5
  98.700 39604.0 7
  104.000 29703.0 5
  104.900 74257.5 14
  108.100 1099011.0 200
  110.200 148515.0 27
  118.700 430693.5 79
  122.100 217822.0 40
  123.100 564357.0 103
  131.600 59406.0 11
  140.100 2831686.0 516
  150.700 29703.0 5
  165.100 19802.0 4
//

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