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MassBank Record: KO000990

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: KO000990
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V

MS$FOCUSED_ION: PRECURSOR_M/Z 138
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-000f-9800000000-64f4c9b54adbcf50e4f2
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  41.800 148515.0 158
  45.500 39604.0 42
  51.000 19802.0 21
  78.400 9901.0 11
  81.200 39604.0 42
  82.300 14851.5 16
  92.100 94059.5 100
  92.400 49505.0 53
  94.100 940595.0 999
  107.000 44554.5 47
  107.900 262376.5 279
  108.900 49505.0 53
  119.800 24752.5 26
  123.200 44554.5 47
  136.100 133663.5 142
  137.000 599010.5 636
  138.000 49505.0 53
//

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