MassBank Record: KO003589

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Nicotinic 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: KO003589
RECORD_TITLE: Nicotinic 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 N004

CH$NAME: Nicotinate
CH$NAME: Niacin
CH$NAME: 3-Pyridinecarboxylic acid
CH$NAME: Nicotinic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C6H5NO2
CH$EXACT_MASS: 123.0320300000000059981175581924617290496826171875
CH$SMILES: OC(=O)c(c1)cncc1
CH$IUPAC: InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)
CH$LINK: CAS 59-67-6
CH$LINK: CHEBI 15940
CH$LINK: CHEMPDB NIO
CH$LINK: COMPTOX DTXSID1020932
CH$LINK: INCHIKEY PVNIIMVLHYAWGP-UHFFFAOYSA-N
CH$LINK: KEGG C00253
CH$LINK: NIKKAJI J2.809F
CH$LINK: PUBCHEM SID:3552

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$FOCUSED_ION: PRECURSOR_M/Z 124
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00aj-9100000000-7dcd57505ae0cfbee247
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  45.000 361386.5 801
  53.100 29703.0 66
  59.300 14851.5 33
  77.900 405941.0 900
  80.200 450495.5 999
  96.200 49505.0 110
  124.200 227723.0 505
//