ACCESSION: MSBNK-Kazusa-KZ000145
RECORD_TITLE: DL-Isocitric acid; GC-EI-TOF; MS; 4 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_05027_P000059

CH$NAME: DL-Isocitric acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₆H₈O₇
CH$EXACT_MASS: 192.02700
CH$SMILES: OC(=O)CC(C(O)=O)C(O)C(O)=O
CH$IUPAC: InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)
CH$LINK: CAS 320-77-4
CH$LINK: KEGG C00311
CH$LINK: INCHIKEY ODBLHEXUDAPZAU-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID60861871

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 0.0000
AC$CHROMATOGRAPHY: RETENTION_TIME 870.884 sec

MS$FOCUSED_ION: BASE_PEAK 147
MS$FOCUSED_ION: DERIVATIVE_TYPE 4 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-0002-0963000000-459b45ff9246b5f55914
PK$NUM_PEAK: 222
PK$PEAK: m/z int. rel.int.
  82 3 3
  83 110 110
  84 11 11
  85 14 14
  86 2 2
  87 7 7
  88 7 7
  89 7 7
  95 34 34
  96 3 3
  97 8 8
  98 3 3
  99 15 15
  100 2 2
  101 14 14
  102 9 9
  103 13 13
  104 2 2
  105 6 6
  109 1 1
  110 2 2
  111 7 7
  112 2 2
  113 37 37
  114 5 5
  115 13 13
  116 31 31
  117 36 36
  118 6 6
  119 13 13
  120 2 2
  121 1 1
  125 2 2
  126 1 1
  127 7 7
  128 12 12
  129 78 78
  130 13 13
  131 53 53
  132 10 10
  133 112 112
  134 17 17
  135 14 14
  136 1 1
  137 1 1
  139 12 12
  140 2 2
  141 12 12
  142 5 5
  143 98 98
  144 14 14
  145 10 10
  146 3 3
  147 999 999
  148 146 146
  149 113 113
  150 15 15
  151 6 6
  152 1 1
  154 1 1
  155 4 4
  156 8 8
  157 39 39
  158 6 6
  159 6 6
  160 1 1
  161 9 9
  162 5 5
  163 6 6
  164 1 1
  165 1 1
  169 10 10
  170 2 2
  171 12 12
  172 2 2
  173 6 6
  174 1 1
  175 3 3
  176 1 1
  177 14 14
  178 3 3
  179 2 2
  182 1 1
  183 6 6
  184 2 2
  185 15 15
  186 2 2
  187 4 4
  188 1 1
  189 11 11
  190 6 6
  191 43 43
  192 9 9
  193 6 6
  194 1 1
  195 1 1
  199 1 1
  200 1 1
  201 5 5
  202 3 3
  203 20 20
  204 59 59
  205 18 18
  206 7 7
  207 14 14
  208 3 3
  209 2 2
  210 1 1
  211 66 66
  212 11 11
  213 28 28
  214 5 5
  215 11 11
  216 4 4
  217 41 41
  218 9 9
  219 9 9
  220 3 3
  221 43 43
  222 11 11
  223 6 6
  224 1 1
  227 1 1
  228 1 1
  229 9 9
  230 5 5
  231 12 12
  232 3 3
  233 2 2
  243 4 4
  244 4 4
  245 333 333
  246 110 110
  247 43 43
  248 9 9
  249 2 2
  255 1 1
  256 1 1
  257 8 8
  258 4 4
  259 16 16
  260 5 5
  261 4 4
  262 2 2
  263 1 1
  264 1 1
  265 9 9
  266 4 4
  267 2 2
  271 1 1
  272 15 15
  273 436 436
  274 92 92
  275 42 42
  276 7 7
  277 1 1
  284 1 1
  285 31 31
  286 8 8
  287 8 8
  288 2 2
  289 1 1
  291 3 3
  292 2 2
  293 1 1
  301 5 5
  302 2 2
  303 19 19
  304 8 8
  305 35 35
  306 11 11
  307 5 5
  308 1 1
  317 1 1
  318 10 10
  319 132 132
  320 71 71
  321 31 31
  322 9 9
  323 2 2
  324 1 1
  331 2 2
  332 2 2
  333 4 4
  334 4 4
  335 2 2
  336 1 1
  337 1 1
  338 1 1
  339 1 1
  346 3 3
  347 90 90
  348 32 32
  349 17 17
  350 4 4
  351 1 1
  361 1 1
  362 7 7
  363 63 63
  364 20 20
  365 10 10
  366 2 2
  373 1 1
  374 5 5
  375 101 101
  376 35 35
  377 20 20
  378 5 5
  379 1 1
  389 2 2
  390 11 11
  391 4 4
  392 2 2
  393 1 1
  464 5 5
  465 59 59
  466 24 24
  467 12 12
  468 3 3
  469 1 1
  480 2 2
  481 1 1
//