MassBank Record: KO003196



 Isonicotinic acid; LC-ESI-QQ; MS2; CE:50 V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO003196
RECORD_TITLE: Isonicotinic acid; LC-ESI-QQ; MS2; CE:50 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 I017

CH$NAME: Isonicotinate CH$NAME: Isonicotinic acid CH$COMPOUND_CLASS: N/A CH$FORMULA: C6H5NO2 CH$EXACT_MASS: 123.03203 CH$SMILES: OC(=O)c(c1)ccnc1 CH$IUPAC: InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9) CH$LINK: CAS 55-22-1 CH$LINK: CHEBI 6032 CH$LINK: KEGG C07446 CH$LINK: NIKKAJI J4.559D CH$LINK: PUBCHEM SID:9649
AC$INSTRUMENT: API3000, Applied Biosystems AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
MS$FOCUSED_ION: PRECURSOR_M/Z 124 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00os-9000020000-f6daab3d1a982cfd35ec PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 45.100 54455.5 999 78.700 34653.5 636 79.400 29703.0 545 518.900 34653.5 636 //