ACCESSION: MSBNK-Osaka_Univ-OUF00016
RECORD_TITLE: 2,6-Pyridinedicarboxylic acid; GC-EI-TOF; MS; n TMS; RT:672.786 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$NAME: 2,6-Pyridinedicarboxylic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₇H₅NO₄
CH$EXACT_MASS: 167.02186
CH$SMILES: OC(=O)c(c1)nc(cc1)C(O)=O
CH$IUPAC: InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)
CH$LINK: CAS 499-83-2
CH$LINK: CHEBI 215974 46837
CH$LINK: CHEMSPIDER 9940
CH$LINK: PUBCHEM CID:10367
CH$LINK: INCHIKEY WJJMNDUMQPNECX-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID7022043

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$CHROMATOGRAPHY: RETENTION_INDEX 1758.126
AC$CHROMATOGRAPHY: RETENTION_TIME 672.786 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0002-1950000000-1221ab338705f508fac4
PK$NUM_PEAK: 174
PK$PEAK: m/z int. rel.int.
  85 43 43
  86 41 41
  87 32 32
  88 8 8
  89 31 31
  90 27 27
  91 309 309
  92 235 235
  93 97 97
  94 41 41
  95 37 37
  96 15 15
  97 24 24
  98 12 12
  99 11 11
  100 10 10
  101 14 14
  102 22 22
  103 73 73
  104 113 113
  105 83 83
  106 126 126
  107 60 60
  108 61 61
  109 36 36
  110 16 16
  111 4 4
  112 5 5
  113 16 16
  114 3 3
  115 48 48
  116 12 12
  117 53 53
  118 24 24
  119 168 168
  120 273 273
  121 39 39
  122 37 37
  123 16 16
  124 8 8
  125 4 4
  126 2 2
  127 49 49
  128 17 17
  129 7 7
  130 5 5
  131 88 88
  132 39 39
  133 253 253
  134 79 79
  135 60 60
  136 355 355
  137 50 50
  138 22 22
  139 2 2
  140 2 2
  141 47 47
  142 6 6
  143 5 5
  144 15 15
  145 5 5
  146 8 8
  147 863 863
  148 180 180
  149 226 226
  150 304 304
  151 60 60
  152 37 37
  153 7 7
  154 2 2
  155 2 2
  156 2 2
  157 7 7
  158 10 10
  159 3 3
  160 9 9
  161 5 5
  162 11 11
  163 32 32
  164 165 165
  165 56 56
  166 110 110
  167 21 21
  168 14 14
  169 4 4
  170 1 1
  173 1 1
  174 1 1
  176 7 7
  177 14 14
  178 50 50
  179 25 25
  180 29 29
  181 9 9
  182 8 8
  183 4 4
  184 1 1
  189 1 1
  190 1 1
  191 3 3
  192 15 15
  193 130 130
  194 71 71
  195 18 18
  196 20 20
  197 5 5
  198 3 3
  206 8 8
  207 5 5
  208 272 272
  209 91 91
  210 56 56
  211 13 13
  212 5 5
  217 1 1
  218 3 3
  220 3 3
  221 25 25
  222 17 17
  223 10 10
  224 51 51
  225 14 14
  226 5 5
  227 1 1
  232 2 2
  233 1 1
  234 4 4
  235 2 2
  236 19 19
  237 20 20
  238 65 65
  239 22 22
  240 196 196
  241 54 54
  242 24 24
  243 4 4
  248 1 1
  250 13 13
  251 11 11
  252 375 375
  253 116 116
  254 79 79
  255 23 23
  256 7 7
  257 3 3
  264 1 1
  265 10 10
  266 23 23
  267 68 68
  268 30 30
  269 12 12
  270 3 3
  271 1 1
  272 1 1
  276 1 1
  278 1 1
  279 2 2
  280 2 2
  281 2 2
  282 14 14
  283 20 20
  284 9 9
  285 3 3
  294 2 2
  295 20 20
  296 999 999
  297 256 256
  298 106 106
  299 20 20
  300 3 3
  310 3 3
  311 13 13
  312 3 3
  313 1 1
//