MassBank Record: PR010082



 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: PR010082
RECORD_TITLE: Quinolinic acid; GC-EI-TOF; MS; 2 TMS; BP:147
DATE: 2016.01.19 (Created 2006.12.21, modified 2011.05.06)
AUTHORS: Kusano M, Fukushima A, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: 2,3-Pyridinedicarboxylic acid CH$NAME: Pyridine-2,3-dicarboxylate CH$NAME: Quinolinic acid CH$NAME: Quinolinate 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$LINK: CHEBI 16675 CH$LINK: KEGG C03722 CH$LINK: NIKKAJI J4.298F CH$LINK: PUBCHEM 6487
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$CHROMATOGRAPHY: RETENTION_INDEX 1721.2 AC$CHROMATOGRAPHY: RETENTION_TIME 422.998 sec
MS$FOCUSED_ION: BASE_PEAK 147 MS$FOCUSED_ION: DERIVATIVE_FORM C13H21NO4Si2 MS$FOCUSED_ION: DERIVATIVE_MASS 311.10091 MS$FOCUSED_ION: DERIVATIVE_TYPE 2 TMS MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-006t-7910000000-0bb1a7ce8a5907feae21 PK$NUM_PEAK: 142 PK$PEAK: m/z int. rel.int. 60 8 8 61 16 16 62 3 3 63 9 9 64 9 9 65 32 32 66 31 31 67 16 16 69 3 3 70 13 13 71 12 12 72 45 45 73 983 983 74 85 85 75 90 90 76 38 38 77 99 99 78 55 55 79 20 20 80 6 6 81 6 6 82 6 6 83 9 9 84 11 11 85 4 4 86 3 3 87 5 5 88 1 1 89 5 5 90 4 4 91 22 22 92 38 38 93 31 31 94 12 12 95 8 8 96 3 3 97 5 5 98 2 2 99 2 2 100 1 1 101 2 2 102 4 4 103 11 11 104 12 12 105 21 21 106 35 35 107 22 22 108 23 23 109 18 18 110 7 7 111 4 4 112 1 1 113 1 1 115 9 9 116 2 2 117 10 10 118 10 10 119 19 19 120 60 60 121 9 9 122 7 7 123 5 5 124 3 3 126 1 1 127 1 1 128 1 1 129 1 1 130 1 1 131 25 25 132 9 9 133 42 42 134 19 19 135 19 19 136 29 29 137 5 5 138 2 2 141 11 11 142 1 1 143 1 1 144 1 1 146 2 2 147 999 999 148 162 162 149 93 93 150 29 29 151 6 6 152 7 7 153 1 1 160 1 1 162 9 9 163 2 2 164 22 22 165 31 31 166 8 8 167 4 4 168 1 1 176 2 2 178 9 9 179 8 8 180 7 7 181 2 2 182 2 2 184 1 1 192 1 1 193 12 12 194 195 195 195 32 32 196 11 11 197 1 1 204 1 1 208 6 6 209 2 2 210 5 5 211 1 1 220 1 1 221 6 6 222 8 8 223 6 6 224 9 9 225 2 2 226 1 1 234 3 3 235 1 1 236 3 3 237 1 1 238 5 5 239 2 2 240 1 1 250 1 1 251 1 1 252 28 28 253 6 6 254 2 2 266 32 32 267 11 11 268 11 11 269 2 2 295 2 2 296 137 137 297 33 33 298 13 13 299 2 2 //