MassBank Record: KZ000040



 Isonicotinic acid; GC-EI-TOF; MS; 1 TMS; BP:180 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KZ000040
RECORD_TITLE: Isonicotinic acid; GC-EI-TOF; MS; 1 TMS; BP:180
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_01543_P000022

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 1427.2 AC$CHROMATOGRAPHY: RETENTION_TIME 649.663 sec
MS$FOCUSED_ION: BASE_PEAK 180 MS$FOCUSED_ION: DERIVATIVE_TYPE 1 TMS MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-053r-0900000000-0e8b37e56297b7672e67 PK$NUM_PEAK: 54 PK$PEAK: m/z int. rel.int. 82 3 3 83 21 21 84 6 6 85 3 3 86 2 2 89 1 1 90 52 52 91 4 4 92 4 4 93 9 9 94 6 6 95 4 4 96 3 3 97 1 1 99 2 2 104 1 1 105 16 16 106 646 646 107 50 50 108 7 7 109 10 10 110 9 9 111 1 1 119 2 2 120 10 10 121 2 2 122 9 9 123 6 6 124 1 1 132 1 1 134 2 2 135 3 3 136 523 523 137 72 72 138 22 22 139 2 2 150 3 3 151 2 2 152 2 2 153 1 1 162 1 1 164 3 3 165 2 2 166 1 1 179 5 5 180 999 999 181 146 146 182 46 46 183 5 5 184 1 1 194 5 5 195 33 33 196 6 6 197 1 1 //

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