MassBank Record: KZ000145



 DL-Isocitric acid; GC-EI-TOF; MS; 4 TMS; BP:147 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KZ000145
RECORD_TITLE: DL-Isocitric acid; GC-EI-TOF; MS; 4 TMS; BP:147
DATE: 2016.01.19 (2009.03.11, 2011.05.06)
AUTHORS: Ara TKazusa DNA Research Institute, Morishita YKazusa DNA Research Institute, Shibata DKazusa DNA Research Institute, 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 //

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