MassBank Record: PR010002



 1,3-Dihydroxyacetone dimer; GC-EI-TOF; MS; 2 TMS; BP:73 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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
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 //