MassBank Record: KZ000147



 Isonicotinic acid; GC-EI-TOF; MS; 1 TMS; BP:106 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KZ000147
RECORD_TITLE: Isonicotinic acid; GC-EI-TOF; MS; 1 TMS; BP:106
DATE: 2016.01.19 (2009.03.11, 2011.05.06)
AUTHORS: Ara TKazusa DNA Research Institute, Morishita YKazusa DNA Research Institute, Shibata DKazusa DNA Research Institute, Kazusa DNA Research Institute
LICENSE: CC BY-SA
COMMENT: MassBase peak ID: MDGC1_05470_P000024

CH$NAME: Isonicotinic acid CH$COMPOUND_CLASS: Natural Product 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: KEGG C07446 CH$LINK: INCHIKEY TWBYWOBDOCUKOW-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID8020757
AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies AC$INSTRUMENT_TYPE: GC-EI-TOF AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$CHROMATOGRAPHY: COLUMN_NAME DB-17MS AC$CHROMATOGRAPHY: RETENTION_INDEX 0.0000 AC$CHROMATOGRAPHY: RETENTION_TIME 648.763 sec
MS$FOCUSED_ION: BASE_PEAK 106 MS$FOCUSED_ION: DERIVATIVE_TYPE 1 TMS MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-0540-0900000000-0673678e5fc7980445bd PK$NUM_PEAK: 51 PK$PEAK: m/z int. rel.int. 82 1 1 83 13 13 84 3 3 85 2 2 86 1 1 90 62 62 91 3 3 92 2 2 93 6 6 94 3 3 95 2 2 96 2 2 97 1 1 99 1 1 105 4 4 106 999 999 107 72 72 108 8 8 109 9 9 110 8 8 111 1 1 119 2 2 120 10 10 121 2 2 122 8 8 123 1 1 134 3 3 135 4 4 136 851 851 137 107 107 138 25 25 139 1 1 150 3 3 151 3 3 152 2 2 153 1 1 162 1 1 163 1 1 164 4 4 165 2 2 166 2 2 167 1 1 179 4 4 180 924 924 181 127 127 182 29 29 183 1 1 194 10 10 195 75 75 196 10 10 197 2 2 //

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