ACCESSION: MSBNK-Osaka_Univ-OUF00292
RECORD_TITLE: Kynurenic acid; GC-EI-TOF; MS; n TMS; RT:800.461 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$NAME: Kynurenate
CH$NAME: Kynurenic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₁₀H₇NO₃
CH$EXACT_MASS: 189.04259
CH$SMILES: OC(=O)c(c1)nc(c2)c(ccc2)c(O)1
CH$IUPAC: InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)
CH$LINK: CAS 492-27-3
CH$LINK: CHEBI 18344
CH$LINK: CHEMSPIDER 3712
CH$LINK: KEGG C01717
CH$LINK: PUBCHEM CID:3845
CH$LINK: INCHIKEY HCZHHEIFKROPDY-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8075417

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$CHROMATOGRAPHY: RETENTION_INDEX 2075.512
AC$CHROMATOGRAPHY: RETENTION_TIME 800.461 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0159-1985000000-f1c74ffc481c3d0faaa2
PK$NUM_PEAK: 201
PK$PEAK: m/z int. rel.int.
  85 24 24
  86 36 36
  87 43 43
  88 95 95
  89 128 128
  90 26 26
  91 52 52
  92 25 25
  93 35 35
  94 15 15
  95 9 9
  96 6 6
  97 9 9
  98 15 15
  99 44 44
  100 98 98
  101 73 73
  102 44 44
  103 76 76
  104 28 28
  105 71 71
  106 12 12
  107 18 18
  108 22 22
  109 8 8
  110 13 13
  111 4 4
  112 4 4
  113 35 35
  114 81 81
  115 252 252
  116 77 77
  117 47 47
  118 17 17
  119 36 36
  120 13 13
  121 16 16
  122 75 75
  123 14 14
  124 4 4
  125 2 2
  126 16 16
  127 75 75
  128 62 62
  129 43 43
  130 98 98
  131 83 83
  132 34 34
  133 68 68
  134 17 17
  135 13 13
  136 5 5
  137 14 14
  138 3 3
  139 5 5
  140 75 75
  141 35 35
  142 59 59
  143 74 74
  144 121 121
  145 66 66
  146 30 30
  147 93 93
  148 24 24
  149 13 13
  150 3 3
  151 3 3
  152 37 37
  153 7 7
  154 21 21
  155 9 9
  156 55 55
  157 23 23
  158 98 98
  159 42 42
  160 29 29
  161 10 10
  162 5 5
  163 3 3
  164 1 1
  165 1 1
  166 2 2
  167 3 3
  168 8 8
  169 12 12
  170 53 53
  171 21 21
  172 45 45
  173 27 27
  174 15 15
  175 5 5
  176 4 4
  177 2 2
  178 2 2
  179 2 2
  180 2 2
  181 1 1
  182 8 8
  183 4 4
  184 39 39
  185 27 27
  186 123 123
  187 33 33
  188 21 21
  189 7 7
  190 5 5
  191 1 1
  193 2 2
  195 1 1
  196 2 2
  197 2 2
  198 17 17
  199 12 12
  200 84 84
  201 27 27
  202 94 94
  203 26 26
  204 10 10
  205 3 3
  206 1 1
  207 1 1
  208 1 1
  210 1 1
  211 2 2
  212 9 9
  213 8 8
  214 117 117
  215 44 44
  216 161 161
  217 109 109
  218 50 50
  219 15 15
  220 3 3
  221 1 1
  223 1 1
  224 1 1
  226 1 1
  227 2 2
  228 9 9
  229 16 16
  230 41 41
  231 999 999
  232 220 220
  233 57 57
  234 10 10
  235 1 1
  242 7 7
  243 6 6
  244 25 25
  245 67 67
  246 42 42
  247 10 10
  248 3 3
  256 4 4
  257 4 4
  258 21 21
  259 7 7
  260 12 12
  261 4 4
  262 2 2
  270 1 1
  271 1 1
  272 18 18
  273 9 9
  274 43 43
  275 19 19
  276 9 9
  277 2 2
  285 1 1
  286 12 12
  287 16 16
  288 208 208
  289 146 146
  290 126 126
  291 46 46
  292 16 16
  293 4 4
  301 1 1
  302 28 28
  303 22 22
  304 343 343
  305 135 135
  306 54 54
  307 15 15
  308 4 4
  309 1 1
  316 17 17
  317 31 31
  318 811 811
  319 254 254
  320 98 98
  321 22 22
  322 5 5
  323 1 1
  331 1 1
  332 41 41
  333 87 87
  334 32 32
  335 12 12
  336 1 1
  411 1 1
//