ACCESSION: MSBNK-RIKEN-PR010151
RECORD_TITLE: DL-Isocitric acid; GC-EI-TOF; MS; 4 TMS; BP:73
DATE: 2016.01.19 (Created 2006.12.21, modified 2011.05.06)
AUTHORS: Kusano M, Fukushima A, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

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$LINK: CAS 1637-73-6
CH$LINK: NIKKAJI J195.269B
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$CHROMATOGRAPHY: RETENTION_INDEX 1797.8
AC$CHROMATOGRAPHY: RETENTION_TIME 474.94 sec

MS$FOCUSED_ION: BASE_PEAK 73
MS$FOCUSED_ION: DERIVATIVE_FORM C18H40O7Si4
MS$FOCUSED_ION: DERIVATIVE_MASS 480.18511
MS$FOCUSED_ION: DERIVATIVE_TYPE 4 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-00di-9420000000-4e1a59fe735855d52ce2
PK$NUM_PEAK: 159
PK$PEAK: m/z int. rel.int.
  60 6 6
  61 14 14
  62 2 2
  63 2 2
  65 1 1
  66 9 9
  67 20 20
  69 2 2
  70 6 6
  71 5 5
  72 37 37
  73 999 999
  74 94 94
  75 112 112
  76 10 10
  77 32 32
  78 3 3
  79 8 8
  81 2 2
  82 2 2
  83 51 51
  84 5 5
  85 8 8
  86 1 1
  87 4 4
  88 3 3
  89 3 3
  92 1 1
  93 1 1
  95 12 12
  96 1 1
  97 3 3
  98 1 1
  99 6 6
  100 1 1
  101 6 6
  102 3 3
  103 8 8
  104 1 1
  105 2 2
  111 2 2
  112 1 1
  113 17 17
  114 2 2
  115 6 6
  116 12 12
  117 17 17
  118 2 2
  119 5 5
  127 3 3
  128 4 4
  129 28 28
  130 4 4
  131 22 22
  132 4 4
  133 52 52
  134 7 7
  135 6 6
  139 3 3
  141 3 3
  142 1 1
  143 22 22
  144 3 3
  145 2 2
  147 259 259
  148 42 42
  149 42 42
  150 5 5
  151 2 2
  155 1 1
  156 2 2
  157 14 14
  158 2 2
  159 2 2
  161 2 2
  162 1 1
  163 1 1
  169 2 2
  171 3 3
  173 1 1
  177 5 5
  183 1 1
  185 5 5
  187 1 1
  189 3 3
  190 1 1
  191 12 12
  192 2 2
  193 1 1
  201 1 1
  203 5 5
  204 14 14
  205 4 4
  206 1 1
  207 4 4
  208 1 1
  211 16 16
  212 2 2
  213 7 7
  214 1 1
  215 3 3
  216 1 1
  217 12 12
  218 2 2
  219 2 2
  220 1 1
  221 13 13
  222 3 3
  223 1 1
  229 2 2
  230 1 1
  231 3 3
  232 1 1
  243 1 1
  245 75 75
  246 22 22
  247 9 9
  248 1 1
  257 1 1
  259 4 4
  260 1 1
  261 1 1
  265 1 1
  272 4 4
  273 81 81
  274 19 19
  275 8 8
  276 1 1
  285 6 6
  286 1 1
  287 2 2
  301 1 1
  303 3 3
  304 1 1
  305 6 6
  306 2 2
  318 2 2
  319 28 28
  320 11 11
  321 5 5
  322 1 1
  346 1 1
  347 16 16
  348 5 5
  349 3 3
  362 1 1
  363 11 11
  364 3 3
  365 1 1
  374 2 2
  375 18 18
  376 6 6
  377 3 3
  390 2 2
  391 1 1
  464 2 2
  465 9 9
  466 4 4
  467 2 2
//