MassBank Record: MSBNK-Kazusa-KZ000140
ACCESSION: MSBNK-Kazusa-KZ000140
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_P000033
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$CHROMATOGRAPHY: RETENTION_TIME 547.844 sec
MS$FOCUSED_ION: BASE_PEAK 147
MS$FOCUSED_ION: DERIVATIVE_TYPE 3 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-05mk-0940000000-778ba583836705f8fdf4
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
85 4 4
87 6 6
88 4 4
89 12 12
90 2 2
99 6 6
101 87 87
102 10 10
103 407 407
104 39 39
105 17 17
106 2 2
107 1 1
111 1 1
113 11 11
114 1 1
115 27 27
116 41 41
117 444 444
118 46 46
119 35 35
120 3 3
121 2 2
128 4 4
129 79 79
130 9 9
131 54 54
132 10 10
133 236 236
134 29 29
135 15 15
136 1 1
143 2 2
145 4 4
146 2 2
147 999 999
148 132 132
149 77 77
150 8 8
151 3 3
159 6 6
160 1 1
161 4 4
162 2 2
163 19 19
164 3 3
165 2 2
166 1 1
168 1 1
169 1 1
170 1 1
171 1 1
172 1 1
173 2 2
174 6 6
175 55 55
176 10 10
177 36 36
178 5 5
179 3 3
180 1 1
181 1 1
182 1 1
183 1 1
184 1 1
185 1 1
186 1 1
187 1 1
188 1 1
189 9 9
190 3 3
191 37 37
192 6 6
193 3 3
203 94 94
204 118 118
205 908 908
206 152 152
207 63 63
208 7 7
209 2 2
217 38 38
218 228 228
219 41 41
220 14 14
221 6 6
222 1 1
263 2 2
293 6 6
//
system version 2.2.6-SNAPSHOT