MassBank Record: MSBNK-Osaka_Univ-OUF00182
ACCESSION: MSBNK-Osaka_Univ-OUF00182
RECORD_TITLE: Dihydroxyacetone; GC-EI-TOF; MS; n TMS; RT:411.145 sec
DATE: 2016.01.19 (Created 2010.05.20, modified 2013.04.24)
AUTHORS: Tsujimoto Y, Tsugawa H, Bamba T, Fukusaki E, engineering department, Osaka Univ.
LICENSE: CC BY-SA
COMMENT: The chemical compound was chemically modified with N-methyl-N-trimethylsilyl-trifluoroacetamide (MSTFA) before GC-MS analysis. When it has two or more functional groups, this modification gave a mixture of the TMS derivatives having different number of TMS groups at different functional groups.
CH$NAME: Dihydroxyacetone
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C3H6O3
CH$EXACT_MASS: 90.03169
CH$SMILES: OCC(=O)CO
CH$IUPAC: InChI=1S/C3H6O3/c4-1-3(6)2-5/h4-5H,1-2H2
CH$LINK: CAS
96-26-4
CH$LINK: CHEBI
16016
CH$LINK: CHEMSPIDER
650
CH$LINK: KEGG
C00184
CH$LINK: PUBCHEM
CID:670
CH$LINK: INCHIKEY
RXKJFZQQPQGTFL-UHFFFAOYSA-N
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$MASS_SPECTROMETRY: HELIUM_FLOW 1 ml/min
AC$MASS_SPECTROMETRY: ION_SOURCE_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 85-500
AC$CHROMATOGRAPHY: COLUMN_NAME CP-SIL 8 CB LOW BLEED/MS
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 230 C
AC$CHROMATOGRAPHY: OVEN_TEMPERATURE 80 C (Duration 2 min)-330 C (rate: 15 C/min; Duration 6 min)
AC$CHROMATOGRAPHY: RETENTION_INDEX 1243.514
AC$CHROMATOGRAPHY: RETENTION_TIME 411.145 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)
PK$SPLASH: splash10-0w2j-1900000000-b3783d91181e1657545d
PK$NUM_PEAK: 102
PK$PEAK: m/z int. rel.int.
85 76 76
86 61 61
87 48 48
88 111 111
89 738 738
90 71 71
91 33 33
92 1 1
97 1 1
98 32 32
99 21 21
100 258 258
101 61 61
102 107 107
103 901 901
104 96 96
105 120 120
106 11 11
107 3 3
111 1 1
112 2 2
113 15 15
114 306 306
115 58 58
116 42 42
117 88 88
118 14 14
119 60 60
120 6 6
121 3 3
126 2 2
127 4 4
128 47 47
129 26 26
130 22 22
131 59 59
132 13 13
133 373 373
134 60 60
135 29 29
136 2 2
142 182 182
143 35 35
144 21 21
145 4 4
146 5 5
147 999 999
148 165 165
149 92 92
150 11 11
151 2 2
156 1 1
157 3 3
158 26 26
159 5 5
160 174 174
161 22 22
162 11 11
163 450 450
164 71 71
165 37 37
166 3 3
171 1 1
172 42 42
173 348 348
174 62 62
175 22 22
176 3 3
177 24 24
178 3 3
179 1 1
186 11 11
187 4 4
188 20 20
189 33 33
190 8 8
191 38 38
192 6 6
193 3 3
200 3 3
201 12 12
202 29 29
203 9 9
204 14 14
205 3 3
206 1 1
207 1 1
216 12 12
217 20 20
218 11 11
219 2 2
231 1 1
232 33 33
233 11 11
234 3 3
248 112 112
249 25 25
250 9 9
251 1 1
263 30 30
264 7 7
265 2 2
//
system version 2.2.6-SNAPSHOT