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MassBank Record: KO003080

6-Hydroxynicotinic acid; LC-ESI-QQ; MS2; CE:30 V; [M+H]+

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

ACCESSION: KO003080
RECORD_TITLE: 6-Hydroxynicotinic acid; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-0a4i-9100000000-e0803e84466b5985c3b2
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  41.000 49505.0 46
  54.900 19802.0 19
  57.000 54455.5 51
  58.300 1064357.5 999
  70.600 29703.0 28
  72.900 94059.5 88
  76.100 173267.5 163
  77.300 19802.0 19
  78.100 94059.5 88
  80.000 252475.5 237
  83.600 34653.5 33
  86.600 14851.5 14
  104.900 39604.0 37
  111.800 29703.0 28
  122.100 113861.5 107
  140.200 99010.0 93
//

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