MassBank Record: KZ000167



 Nicotinic acid; GC-EI-TOF; MS; 1 TMS; BP:136 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KZ000167
RECORD_TITLE: Nicotinic acid; GC-EI-TOF; MS; 1 TMS; BP:136
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_04971_P000038

CH$NAME: Nicotinic acid CH$COMPOUND_CLASS: Natural Product 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: KEGG C00253 CH$LINK: INCHIKEY PVNIIMVLHYAWGP-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID1020932
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$CHROMATOGRAPHY: RETENTION_TIME 672.944 sec
MS$FOCUSED_ION: BASE_PEAK 136 MS$FOCUSED_ION: DERIVATIVE_TYPE 1 TMS MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-053i-0900000000-f38b6609b45de8c74565 PK$NUM_PEAK: 47 PK$PEAK: m/z int. rel.int. 82 2 2 83 9 9 84 4 4 85 2 2 86 3 3 90 34 34 91 2 2 92 4 4 93 10 10 94 8 8 95 3 3 96 1 1 97 1 1 99 1 1 100 1 1 104 2 2 105 19 19 106 730 730 107 38 38 108 6 6 109 10 10 110 4 4 119 1 1 120 10 10 121 2 2 122 8 8 132 2 2 134 7 7 135 7 7 136 999 999 137 95 95 138 14 14 150 3 3 151 1 1 152 1 1 154 1 1 162 2 2 164 3 3 165 1 1 174 1 1 179 4 4 180 987 987 181 98 98 182 16 16 194 7 7 195 28 28 196 3 3 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)