MassBank Record: MSBNK-Kazusa-KZ000108
ACCESSION: MSBNK-Kazusa-KZ000108
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_05026_P000055
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$CHROMATOGRAPHY: RETENTION_INDEX 0.0000
AC$CHROMATOGRAPHY: RETENTION_TIME 1019.06 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-3900000000-2043e100579ddcf27e65
PK$NUM_PEAK: 143
PK$PEAK: m/z int. rel.int.
82 76 76
83 33 33
84 18 18
85 149 149
86 47 47
87 133 133
88 25 25
89 33 33
90 9 9
91 103 103
92 18 18
93 215 215
94 38 38
95 684 684
96 163 163
97 74 74
98 26 26
99 135 135
100 69 69
101 81 81
102 12 12
103 52 52
104 10 10
105 619 619
106 55 55
107 70 70
108 6 6
109 24 24
110 15 15
111 45 45
112 42 42
113 313 313
114 38 38
115 47 47
116 74 74
117 392 392
118 50 50
119 46 46
120 5 5
121 90 90
122 17 17
123 999 999
124 265 265
125 40 40
126 48 48
127 173 173
128 81 81
129 250 250
130 40 40
131 38 38
132 39 39
133 9 9
134 3 3
135 7 7
136 3 3
137 65 65
138 14 14
139 18 18
140 3 3
141 13 13
142 7 7
143 12 12
144 5 5
145 36 36
146 19 19
147 12 12
148 3 3
149 5 5
150 1 1
151 10 10
152 2 2
153 17 17
154 28 28
155 337 337
156 50 50
157 50 50
158 8 8
159 19 19
160 20 20
161 16 16
162 3 3
163 3 3
164 1 1
165 2 2
166 1 1
167 7 7
168 2 2
169 16 16
170 8 8
171 64 64
172 9 9
173 11 11
174 2 2
175 1 1
177 2 2
179 8 8
180 2 2
181 5 5
182 1 1
183 9 9
184 2 2
185 35 35
186 6 6
187 5 5
188 83 83
189 11 11
190 9 9
191 1 1
195 10 10
196 2 2
197 69 69
198 20 20
199 18 18
200 3 3
201 3 3
203 1 1
211 2 2
212 1 1
213 72 72
214 16 16
215 5 5
216 1 1
217 3 3
227 1 1
229 14 14
230 5 5
231 2 2
244 3 3
245 25 25
246 10 10
247 4 4
248 1 1
262 2 2
263 46 46
264 8 8
265 6 6
266 1 1
277 10 10
278 189 189
279 37 37
280 26 26
281 4 4
282 1 1
//
system version 2.2.6-SNAPSHOT