MassBank Record: PR010084



 L-Iditol; GC-EI-TOF; MS; n TMS; BP:73 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PR010084
RECORD_TITLE: L-Iditol; GC-EI-TOF; MS; n 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$NAME: L-Iditol CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C6H14O6 CH$EXACT_MASS: 182.07904 CH$SMILES: OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO CH$IUPAC: InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5+,6+/m0/s1 CH$LINK: CAS 488-45-9 CH$LINK: CHEBI 18202 CH$LINK: KEGG C01507 CH$LINK: NIKKAJI J92.811I CH$LINK: PUBCHEM 4675
AC$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 1888.4 AC$CHROMATOGRAPHY: RETENTION_TIME 458.983 sec
MS$FOCUSED_ION: BASE_PEAK 73 MS$FOCUSED_ION: DERIVATIVE_FORM C{6+3*n}H{14+8*n}O6Si{n} MS$FOCUSED_ION: DERIVATIVE_MASS 182.07904+72.03953*n MS$FOCUSED_ION: DERIVATIVE_TYPE n TMS MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-00di-9840000000-8f74ce0488cf916bd7d8 PK$NUM_PEAK: 162 PK$PEAK: m/z int. rel.int. 60 4 4 61 7 7 65 1 1 66 6 6 67 3 3 69 9 9 70 4 4 71 4 4 72 17 17 73 999 999 74 83 83 75 96 96 76 8 8 77 9 9 78 1 1 81 9 9 82 1 1 83 3 3 84 1 1 85 5 5 86 1 1 87 6 6 88 4 4 89 31 31 90 3 3 91 1 1 95 1 1 97 4 4 98 1 1 99 5 5 100 2 2 101 36 36 102 4 4 103 102 102 104 9 9 105 5 5 109 1 1 111 9 9 113 4 4 114 1 1 115 9 9 116 30 30 117 135 135 118 14 14 119 11 11 120 1 1 125 1 1 127 3 3 129 95 95 130 11 11 131 22 22 132 3 3 133 61 61 134 8 8 135 7 7 141 2 2 142 5 5 143 19 19 144 2 2 145 4 4 146 1 1 147 264 264 148 43 43 149 36 36 150 4 4 151 2 2 155 9 9 156 2 2 157 18 18 158 3 3 159 5 5 160 1 1 161 3 3 163 4 4 167 4 4 168 1 1 169 4 4 170 5 5 171 19 19 172 3 3 173 4 4 174 3 3 175 17 17 176 3 3 177 6 6 178 1 1 183 23 23 184 11 11 185 8 8 186 1 1 187 1 1 188 9 9 189 60 60 190 12 12 191 29 29 192 4 4 193 5 5 203 9 9 204 35 35 205 267 267 206 53 53 207 36 36 208 6 6 209 3 3 215 1 1 217 13 13 218 3 3 219 4 4 221 17 17 222 4 4 223 2 2 229 2 2 230 3 3 231 10 10 232 2 2 233 1 1 239 1 1 243 3 3 244 2 2 245 4 4 246 1 1 247 1 1 249 1 1 255 2 2 256 1 1 257 13 13 258 4 4 259 11 11 260 2 2 261 1 1 262 1 1 263 6 6 264 1 1 265 1 1 272 3 3 273 13 13 274 3 3 275 2 2 284 6 6 285 26 26 286 6 6 287 2 2 298 1 1 299 1 1 317 1 1 332 1 1 333 5 5 334 1 1 346 1 1 347 4 4 348 1 1 362 6 6 363 22 22 364 6 6 365 3 3 373 1 1 374 5 5 375 18 18 376 6 6 377 2 2 388 2 2 389 1 1 //