ACCESSION: MSBNK-Osaka_Univ-OUF00441
RECORD_TITLE: Quinolinic acid; GC-EI-TOF; MS; n TMS; RT:659.632 sec
DATE: 2016.01.19 (Created 2010.05.20, modified 2013.04.24)
AUTHORS: Tsujimoto Y, Tsugawa H, Bamba T, Fukusaki E, engineering department, Osaka Univ.
LICENSE: CC BY-SA
COMMENT: The chemical compound was chemically modified with N-methyl-N-trimethylsilyl-trifluoroacetamide (MSTFA) before GC-MS analysis. When it has two or more functional groups, this modification gave a mixture of the TMS derivatives having different number of TMS groups at different functional groups.

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: CHEBI 16675 29959
CH$LINK: CHEMSPIDER 1037
CH$LINK: KEGG C03722
CH$LINK: PUBCHEM CID:1066
CH$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$MASS_SPECTROMETRY: HELIUM_FLOW 1 ml/min
AC$MASS_SPECTROMETRY: ION_SOURCE_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 85-500
AC$CHROMATOGRAPHY: COLUMN_NAME CP-SIL 8 CB LOW BLEED/MS
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 230 C
AC$CHROMATOGRAPHY: OVEN_TEMPERATURE 80 C (Duration 2 min)-330 C (rate: 15 C/min; Duration 6 min)
AC$CHROMATOGRAPHY: RETENTION_INDEX 1727.956
AC$CHROMATOGRAPHY: RETENTION_TIME 659.632 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)

PK$SPLASH: splash10-0002-0910000000-64e9e4b901dd69dc90c5
PK$NUM_PEAK: 133
PK$PEAK: m/z int. rel.int.
  85 5 5
  86 5 5
  87 8 8
  88 2 2
  89 7 7
  90 6 6
  91 26 26
  92 40 40
  93 35 35
  94 13 13
  95 8 8
  96 4 4
  97 7 7
  98 3 3
  99 2 2
  100 2 2
  101 3 3
  102 6 6
  103 15 15
  104 14 14
  105 28 28
  106 39 39
  107 23 23
  108 24 24
  109 21 21
  110 8 8
  111 4 4
  112 1 1
  113 2 2
  115 11 11
  116 3 3
  117 12 12
  118 10 10
  119 22 22
  120 68 68
  121 10 10
  122 8 8
  123 7 7
  124 4 4
  125 1 1
  126 1 1
  127 2 2
  128 2 2
  129 1 1
  130 2 2
  131 28 28
  132 11 11
  133 49 49
  134 22 22
  135 23 23
  136 35 35
  137 7 7
  138 3 3
  139 1 1
  140 1 1
  141 13 13
  142 2 2
  143 2 2
  144 2 2
  145 1 1
  146 3 3
  147 999 999
  148 168 168
  149 101 101
  150 33 33
  151 9 9
  152 9 9
  153 1 1
  154 1 1
  155 1 1
  157 1 1
  158 1 1
  160 2 2
  162 12 12
  163 2 2
  164 29 29
  165 32 32
  166 10 10
  167 5 5
  168 2 2
  169 1 1
  176 3 3
  177 1 1
  178 11 11
  179 11 11
  180 9 9
  181 3 3
  182 3 3
  183 1 1
  184 1 1
  192 1 1
  193 13 13
  194 195 195
  195 33 33
  196 11 11
  197 2 2
  204 1 1
  206 1 1
  208 7 7
  209 2 2
  210 6 6
  211 1 1
  212 1 1
  220 1 1
  221 6 6
  222 9 9
  223 6 6
  224 11 11
  225 3 3
  226 1 1
  234 3 3
  235 1 1
  236 3 3
  237 1 1
  238 6 6
  239 3 3
  240 2 2
  250 1 1
  251 1 1
  252 27 27
  253 7 7
  254 3 3
  255 1 1
  266 29 29
  267 11 11
  268 11 11
  269 3 3
  281 1 1
  295 2 2
  296 120 120
  297 31 31
  298 12 12
  299 2 2
//