MassBank Record: MSBNK-Kazusa-KZ000032
ACCESSION: MSBNK-Kazusa-KZ000032
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_01509_P000052
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 1267.2
AC$CHROMATOGRAPHY: RETENTION_TIME 541.409 sec
MS$FOCUSED_ION: BASE_PEAK 147
MS$FOCUSED_ION: DERIVATIVE_TYPE 3 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-0fr2-0910000000-6497c0870b71585c6322
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
83 2 2
84 3 3
85 21 21
87 32 32
88 20 20
89 106 106
90 9 9
94 1 1
95 1 1
99 11 11
100 2 2
101 151 151
102 21 21
103 536 536
104 53 53
105 37 37
106 2 2
113 13 13
114 2 2
115 48 48
116 39 39
117 599 599
118 59 59
119 58 58
120 5 5
121 3 3
128 2 2
129 89 89
130 11 11
131 95 95
132 14 14
133 363 363
134 15 15
135 26 26
143 1 1
145 4 4
146 2 2
147 999 999
148 161 161
149 109 109
150 13 13
151 5 5
152 1 1
159 6 6
160 1 1
161 3 3
162 1 1
163 15 15
164 2 2
165 2 2
173 1 1
174 4 4
175 59 59
176 10 10
177 35 35
178 5 5
179 3 3
189 11 11
190 3 3
191 39 39
192 8 8
193 3 3
203 42 42
204 56 56
205 362 362
206 72 72
207 33 33
208 4 4
209 1 1
217 21 21
218 106 106
219 22 22
220 9 9
221 5 5
222 1 1
263 1 1
293 6 6
294 1 1
//
system version 2.2.8-SNAPSHOT