MassBank Record: MSBNK-Kazusa-KZ000011
ACCESSION: MSBNK-Kazusa-KZ000011
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_01424_P000043
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$CHROMATOGRAPHY: RETENTION_INDEX 2240.0
AC$CHROMATOGRAPHY: RETENTION_TIME 979.812 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-ee707f8458815ec05b02
PK$NUM_PEAK: 144
PK$PEAK: m/z int. rel.int.
82 71 71
83 34 34
84 22 22
85 175 175
86 51 51
87 141 141
88 27 27
89 34 34
90 10 10
91 112 112
92 21 21
93 220 220
94 36 36
95 664 664
96 164 164
97 82 82
98 29 29
99 148 148
100 72 72
101 91 91
102 13 13
103 62 62
104 12 12
105 764 764
106 65 65
107 84 84
108 7 7
109 26 26
110 16 16
111 48 48
112 45 45
113 330 330
114 37 37
115 45 45
116 80 80
117 397 397
118 49 49
119 50 50
120 5 5
121 90 90
122 18 18
123 999 999
124 268 268
125 42 42
126 54 54
127 202 202
128 87 87
129 286 286
130 46 46
131 42 42
132 44 44
133 10 10
134 4 4
135 8 8
136 4 4
137 74 74
138 16 16
139 17 17
140 3 3
141 14 14
142 8 8
143 14 14
144 5 5
145 38 38
146 21 21
147 14 14
148 4 4
149 5 5
150 1 1
151 11 11
152 2 2
153 20 20
154 31 31
155 386 386
156 53 53
157 59 59
158 10 10
159 22 22
160 25 25
161 18 18
162 4 4
163 3 3
164 1 1
165 2 2
166 1 1
167 7 7
168 2 2
169 17 17
170 8 8
171 69 69
172 10 10
173 12 12
174 2 2
175 1 1
177 2 2
178 1 1
179 8 8
180 2 2
181 4 4
182 1 1
183 9 9
184 2 2
185 39 39
186 7 7
187 6 6
188 89 89
189 13 13
190 9 9
191 1 1
195 11 11
196 2 2
197 79 79
198 22 22
199 18 18
200 3 3
201 2 2
203 2 2
211 2 2
212 1 1
213 72 72
214 17 17
215 5 5
216 1 1
217 3 3
218 1 1
219 1 1
227 1 1
229 15 15
230 5 5
231 2 2
244 2 2
245 25 25
246 9 9
247 3 3
263 48 48
264 8 8
265 7 7
266 1 1
277 2 2
278 224 224
279 42 42
280 31 31
281 5 5
282 1 1
//
system version 2.2.6-SNAPSHOT