ACCESSION: MSBNK-RIKEN-PR010002
RECORD_TITLE: 1,3-Dihydroxyacetone dimer; GC-EI-TOF; MS; 2 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$NAME: 1,3-Dihydroxyacetone dimer
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₆H₁₂O₆
CH$EXACT_MASS: 180.06339
CH$SMILES: OCC(O)(C1)OCC(O)(CO)O1
CH$IUPAC: InChI=1S/C6H12O6/c7-1-5(9)3-12-6(10,2-8)4-11-5/h7-10H,1-4H2
CH$LINK: CAS 62147-49-3
CH$LINK: NIKKAJI J208.317E
CH$LINK: INCHIKEY KEQUNHIAUQQPAC-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6040165

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$CHROMATOGRAPHY: RETENTION_INDEX 1243.3
AC$CHROMATOGRAPHY: RETENTION_TIME 297.3 sec

MS$FOCUSED_ION: BASE_PEAK 73
MS$FOCUSED_ION: DERIVATIVE_FORM C12H28O6Si2
MS$FOCUSED_ION: DERIVATIVE_MASS 324.14244
MS$FOCUSED_ION: DERIVATIVE_TYPE 2 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-00di-9600000000-4e6d1d4ffefa8f3889c9
PK$NUM_PEAK: 98
PK$PEAK: m/z int. rel.int.
  60 15 15
  61 15 15
  62 1 1
  66 7 7
  67 1 1
  68 1 1
  69 1 1
  70 222 222
  71 15 15
  72 26 26
  73 999 999
  74 90 90
  75 58 58
  76 4 4
  77 6 6
  83 3 3
  84 137 137
  85 15 15
  86 12 12
  87 9 9
  88 21 21
  89 182 182
  90 15 15
  91 7 7
  98 6 6
  99 4 4
  100 66 66
  101 14 14
  102 29 29
  103 254 254
  104 25 25
  105 31 31
  106 2 2
  107 1 1
  113 2 2
  114 61 61
  115 11 11
  116 9 9
  117 19 19
  118 2 2
  119 13 13
  120 1 1
  127 1 1
  128 10 10
  129 5 5
  130 4 4
  131 14 14
  132 2 2
  133 93 93
  134 13 13
  135 6 6
  142 47 47
  143 6 6
  144 4 4
  145 1 1
  146 1 1
  147 270 270
  148 41 41
  149 22 22
  150 2 2
  157 1 1
  158 6 6
  159 1 1
  160 44 44
  161 5 5
  162 3 3
  163 115 115
  164 18 18
  165 9 9
  166 1 1
  172 10 10
  173 93 93
  174 16 16
  175 5 5
  177 6 6
  178 1 1
  186 2 2
  188 4 4
  189 8 8
  190 1 1
  191 9 9
  192 1 1
  200 1 1
  201 3 3
  202 7 7
  203 2 2
  204 3 3
  216 3 3
  217 4 4
  218 2 2
  232 9 9
  233 3 3
  234 1 1
  248 32 32
  249 6 6
  250 2 2
  263 9 9
  264 1 1
//