MassBank Record: PR010151



 DL-Isocitric acid; GC-EI-TOF; MS; 4 TMS; BP:73 
Mass Spectrum
Chemical Structure
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ACCESSION: 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
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 //