MassBank Record: MSBNK-Kazusa-KZ000107
ACCESSION: MSBNK-Kazusa-KZ000107
RECORD_TITLE: DL-6,8-Thioctic acid; GC-EI-TOF; MS; 1 TMS; BP:123
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_01423_P000174
CH$NAME: DL-alpha-Lipoic acid
CH$NAME: DL-6,8-Thioctic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C8H14O2S2
CH$EXACT_MASS: 206.04352
CH$SMILES: OC(=O)CCCCC(C1)SSC1
CH$IUPAC: InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)
CH$LINK: CAS
62-46-4
CH$LINK: KEGG
C00725
CH$LINK: INCHIKEY
AGBQKNBQESQNJD-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID7025508
AC$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$CHROMATOGRAPHY: RETENTION_INDEX 2254.5
AC$CHROMATOGRAPHY: RETENTION_TIME 1020.21 sec
MS$FOCUSED_ION: BASE_PEAK 123
MS$FOCUSED_ION: DERIVATIVE_TYPE 1 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-05fs-3900000000-b5ce447feff641571cd4
PK$NUM_PEAK: 147
PK$PEAK: m/z int. rel.int.
82 83 83
83 37 37
84 20 20
85 178 178
86 52 52
87 148 148
88 27 27
89 35 35
90 10 10
91 106 106
92 20 20
93 207 207
94 37 37
95 684 684
96 163 163
97 78 78
98 27 27
99 141 141
100 71 71
101 83 83
102 13 13
103 53 53
104 10 10
105 689 689
106 57 57
107 75 75
108 6 6
109 24 24
110 15 15
111 45 45
112 45 45
113 320 320
114 39 39
115 45 45
116 80 80
117 429 429
118 51 51
119 48 48
120 5 5
121 86 86
122 17 17
123 999 999
124 255 255
125 39 39
126 47 47
127 178 178
128 81 81
129 266 266
130 43 43
131 40 40
132 42 42
133 10 10
134 4 4
135 7 7
136 4 4
137 65 65
138 15 15
139 19 19
140 4 4
141 15 15
142 8 8
143 14 14
144 5 5
145 38 38
146 20 20
147 12 12
148 4 4
149 5 5
150 1 1
151 10 10
152 2 2
153 18 18
154 27 27
155 352 352
156 50 50
157 52 52
158 8 8
159 20 20
160 21 21
161 16 16
162 4 4
163 3 3
164 1 1
165 3 3
166 1 1
167 7 7
168 2 2
169 16 16
170 9 9
171 61 61
172 9 9
173 11 11
174 2 2
175 1 1
176 1 1
177 3 3
179 8 8
180 2 2
181 5 5
182 2 2
183 10 10
184 1 1
185 38 38
186 7 7
187 6 6
188 85 85
189 12 12
190 9 9
191 2 2
194 1 1
195 11 11
196 3 3
197 75 75
198 21 21
199 21 21
200 4 4
201 3 3
203 1 1
211 2 2
212 1 1
213 74 74
214 16 16
215 5 5
216 1 1
217 3 3
227 1 1
228 1 1
229 14 14
230 5 5
231 2 2
235 1 1
244 3 3
245 25 25
246 11 11
247 4 4
248 2 2
262 2 2
263 51 51
264 9 9
265 7 7
266 1 1
277 6 6
278 199 199
279 39 39
280 28 28
281 4 4
282 2 2
//
system version 2.2.6-SNAPSHOT