MassBank Record: KZ000261



 Quinolinic acid; GC-EI-TOF; MS; 2 TMS; BP:147 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KZ000261
RECORD_TITLE: Quinolinic acid; GC-EI-TOF; MS; 2 TMS; BP:147
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_01394_P000051

CH$NAME: Quinolinic acid CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C7H5NO4 CH$EXACT_MASS: 167.02186 CH$SMILES: OC(=O)c(c1)c(ncc1)C(O)=O CH$IUPAC: InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12) CH$LINK: CAS 89-00-9 CH$LINK: KEGG C03722 CH$LINK: INCHIKEY GJAWHXHKYYXBSV-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID8041327
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 1980.0 AC$CHROMATOGRAPHY: RETENTION_TIME 881.575 sec
MS$FOCUSED_ION: BASE_PEAK 147 MS$FOCUSED_ION: DERIVATIVE_TYPE 2 TMS MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-0002-0910000000-a8eacf1916c539d286b6 PK$NUM_PEAK: 127 PK$PEAK: m/z int. rel.int. 82 6 6 83 10 10 84 15 15 85 6 6 86 4 4 87 8 8 88 2 2 89 6 6 90 5 5 91 26 26 92 50 50 93 36 36 94 15 15 95 8 8 96 4 4 97 6 6 98 2 2 99 2 2 100 2 2 101 3 3 102 6 6 103 17 17 104 16 16 105 40 40 106 45 45 107 31 31 108 32 32 109 24 24 110 10 10 111 4 4 112 1 1 113 2 2 115 14 14 116 4 4 117 14 14 118 16 16 119 24 24 120 85 85 121 12 12 122 11 11 123 8 8 124 4 4 125 1 1 126 1 1 127 1 1 128 1 1 129 1 1 130 2 2 131 31 31 132 12 12 133 49 49 134 22 22 135 23 23 136 37 37 137 7 7 138 3 3 141 9 9 142 1 1 143 1 1 144 1 1 146 2 2 147 999 999 148 196 196 149 121 121 150 40 40 151 9 9 152 10 10 153 2 2 154 1 1 157 1 1 158 1 1 160 2 2 162 15 15 163 3 3 164 31 31 165 42 42 166 13 13 167 6 6 168 2 2 169 1 1 176 3 3 177 1 1 178 13 13 179 9 9 180 8 8 181 3 3 182 3 3 183 1 1 184 1 1 192 1 1 193 15 15 194 185 185 195 35 35 196 14 14 197 2 2 204 2 2 206 1 1 208 7 7 209 2 2 210 5 5 211 1 1 220 1 1 221 4 4 222 6 6 223 5 5 224 9 9 225 2 2 226 1 1 234 3 3 236 3 3 237 1 1 238 4 4 239 2 2 240 1 1 250 1 1 251 1 1 252 14 14 253 5 5 254 2 2 266 20 20 267 7 7 268 8 8 269 2 2 296 178 178 297 50 50 298 22 22 299 4 4 //

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