ACCESSION: MSBNK-RIKEN-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
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$CHROMATOGRAPHY: RETENTION_INDEX 1721.2
AC$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
//