ACCESSION: MSBNK-Kazusa-KZ000261
RECORD_TITLE: Quinolinic acid; GC-EI-TOF; MS; 2 TMS; BP:147
DATE: 2016.01.19 (Created 2009.03.11, modified 2011.05.06)
AUTHORS: Ara T, Morishita Y, Shibata D, 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
//