MassBank Record: KZ000065



 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: KZ000065
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_01623_P000122

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 1462.8 AC$CHROMATOGRAPHY: RETENTION_TIME 673.378 sec
MS$FOCUSED_ION: BASE_PEAK 136 MS$FOCUSED_ION: DERIVATIVE_TYPE 1 TMS MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-053i-0900000000-5daf0093df6c21c7279f PK$NUM_PEAK: 53 PK$PEAK: m/z int. rel.int. 82 2 2 83 10 10 84 4 4 85 3 3 86 2 2 90 41 41 91 3 3 92 5 5 93 11 11 94 8 8 95 3 3 96 2 2 97 1 1 99 1 1 104 3 3 105 31 31 106 821 821 107 62 62 108 9 9 109 11 11 110 5 5 111 1 1 119 1 1 120 11 11 121 2 2 122 10 10 123 3 3 124 1 1 132 2 2 134 7 7 135 6 6 136 999 999 137 133 133 138 40 40 139 3 3 150 4 4 151 2 2 152 1 1 153 1 1 162 3 3 163 1 1 164 3 3 165 1 1 166 1 1 179 3 3 180 929 929 181 136 136 182 42 42 183 3 3 194 8 8 195 33 33 196 5 5 197 1 1 //

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)