MassBank Record: KO001502



 Nicotinic acid; LC-ESI-QQ; MS2; CE:10 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001502
RECORD_TITLE: Nicotinic 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 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$EXACT_MASS: 123.03203 CH$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$LINK: KEGG C00253 CH$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$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V
MS$FOCUSED_ION: PRECURSOR_M/Z 122 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-00di-1900000000-a352c5ce16d4b682b052 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 59.200 49505.0 3 77.900 2366339.0 149 122.100 15831699.0 999 //