MassBank Record: KZ000038



 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: KZ000038
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_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 //

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