ACCESSION: MSBNK-Kazusa-KZ000038
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_01541_P000143

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 1870.2
AC$CHROMATOGRAPHY: RETENTION_TIME 870.763 sec

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

PK$SPLASH: splash10-0002-1952000000-7c34751686a6bdb54cab
PK$NUM_PEAK: 216
PK$PEAK: m/z int. rel.int.
  82 4 4
  83 146 146
  84 17 17
  85 21 21
  86 3 3
  87 10 10
  88 8 8
  89 8 8
  90 2 2
  91 1 1
  92 3 3
  93 13 13
  94 2 2
  95 40 40
  96 3 3
  97 9 9
  98 4 4
  99 19 19
  100 3 3
  101 16 16
  102 10 10
  103 21 21
  104 3 3
  105 7 7
  106 1 1
  108 1 1
  109 1 1
  110 2 2
  111 7 7
  112 2 2
  113 38 38
  114 6 6
  115 15 15
  116 31 31
  117 39 39
  118 6 6
  119 14 14
  120 2 2
  121 1 1
  125 2 2
  126 1 1
  127 7 7
  128 10 10
  129 85 85
  130 12 12
  131 55 55
  132 10 10
  133 121 121
  134 17 17
  135 13 13
  136 1 1
  137 1 1
  139 10 10
  140 1 1
  141 11 11
  142 4 4
  143 88 88
  144 12 12
  145 10 10
  146 3 3
  147 999 999
  148 155 155
  149 127 127
  150 15 15
  151 6 6
  152 1 1
  154 1 1
  155 3 3
  156 8 8
  157 41 41
  158 6 6
  159 5 5
  160 1 1
  161 8 8
  162 4 4
  163 5 5
  164 1 1
  165 1 1
  169 8 8
  170 1 1
  171 11 11
  172 2 2
  173 5 5
  174 1 1
  175 2 2
  176 1 1
  177 12 12
  178 2 2
  179 1 1
  182 1 1
  183 5 5
  184 2 2
  185 14 14
  186 2 2
  187 3 3
  188 1 1
  189 9 9
  190 5 5
  191 35 35
  192 7 7
  193 4 4
  194 1 1
  199 1 1
  201 4 4
  202 3 3
  203 17 17
  204 48 48
  205 14 14
  206 5 5
  207 11 11
  208 2 2
  209 1 1
  211 54 54
  212 8 8
  213 24 24
  214 4 4
  215 9 9
  216 3 3
  217 36 36
  218 8 8
  219 8 8
  220 3 3
  221 37 37
  222 9 9
  223 5 5
  224 1 1
  228 1 1
  229 8 8
  230 4 4
  231 10 10
  232 3 3
  233 1 1
  243 3 3
  244 4 4
  245 282 282
  246 113 113
  247 38 38
  248 8 8
  249 1 1
  256 1 1
  257 7 7
  258 3 3
  259 13 13
  260 4 4
  261 3 3
  262 1 1
  263 1 1
  264 1 1
  265 7 7
  266 3 3
  267 1 1
  271 1 1
  272 15 15
  273 341 341
  274 75 75
  275 31 31
  276 5 5
  277 1 1
  284 1 1
  285 22 22
  286 5 5
  287 5 5
  288 1 1
  289 1 1
  291 2 2
  292 2 2
  293 1 1
  301 4 4
  302 2 2
  303 15 15
  304 7 7
  305 29 29
  306 8 8
  307 4 4
  308 1 1
  317 1 1
  318 11 11
  319 112 112
  320 55 55
  321 24 24
  322 7 7
  323 2 2
  331 2 2
  332 1 1
  333 3 3
  334 3 3
  335 2 2
  336 1 1
  346 5 5
  347 70 70
  348 24 24
  349 13 13
  350 3 3
  351 1 1
  362 6 6
  363 46 46
  364 14 14
  365 7 7
  366 1 1
  373 1 1
  374 9 9
  375 72 72
  376 23 23
  377 12 12
  378 3 3
  379 1 1
  389 1 1
  390 7 7
  391 2 2
  392 1 1
  464 5 5
  465 34 34
  466 14 14
  467 7 7
  468 2 2
  480 1 1
//