MassBank Record: MSBNK-Kazusa-KZ000139
ACCESSION: MSBNK-Kazusa-KZ000139
RECORD_TITLE: Glycerol; GC-EI-TOF; MS; 3 TMS; BP:147
DATE: 2016.01.19 (Created 2009.03.11, modified 2011.05.06)
AUTHORS: Ara T, Morishita Y, Shibata D, Kazusa DNA Research Institute
LICENSE: CC BY-SA
COMMENT: MassBase peak ID: MDGC1_05034_P000032
CH$NAME: Glycerol
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C3H8O3
CH$EXACT_MASS: 92.04734
CH$SMILES: OCC(O)CO
CH$IUPAC: InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2
CH$LINK: CAS
56-81-5
CH$LINK: KEGG
C00116
CH$LINK: INCHIKEY
PEDCQBHIVMGVHV-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID9020663
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$CHROMATOGRAPHY: COLUMN_NAME DB-17MS
AC$CHROMATOGRAPHY: RETENTION_INDEX 0.0000
AC$CHROMATOGRAPHY: RETENTION_TIME 546.994 sec
MS$FOCUSED_ION: BASE_PEAK 147
MS$FOCUSED_ION: DERIVATIVE_TYPE 3 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-0ktb-0920000000-93408d69acffad6f48af
PK$NUM_PEAK: 97
PK$PEAK: m/z int. rel.int.
83 2 2
85 18 18
86 3 3
87 16 16
88 15 15
89 55 55
90 5 5
91 2 2
95 1 1
97 1 1
99 10 10
100 1 1
101 140 140
102 18 18
103 704 704
104 56 56
105 24 24
106 2 2
107 1 1
111 1 1
113 14 14
114 2 2
115 33 33
116 64 64
117 627 627
118 54 54
119 37 37
120 4 4
121 2 2
128 4 4
129 128 128
130 17 17
131 86 86
132 14 14
133 244 244
134 32 32
135 18 18
136 1 1
143 1 1
145 3 3
146 2 2
147 999 999
148 153 153
149 83 83
150 10 10
151 4 4
159 6 6
160 1 1
161 4 4
162 2 2
163 16 16
164 3 3
165 2 2
169 1 1
170 1 1
171 1 1
172 1 1
173 2 2
174 5 5
175 54 54
176 11 11
177 60 60
178 10 10
179 5 5
180 1 1
181 1 1
182 1 1
183 1 1
185 1 1
186 1 1
187 1 1
188 1 1
189 9 9
190 5 5
191 43 43
192 9 9
193 4 4
203 39 39
204 65 65
205 539 539
206 116 116
207 58 58
208 8 8
209 2 2
217 40 40
218 235 235
219 52 52
220 21 21
221 10 10
222 2 2
223 1 1
263 5 5
264 2 2
265 1 1
293 31 31
294 8 8
295 4 4
//
system version 2.2.6-SNAPSHOT