MassBank Record: KZ000011



 DL-6,8-Thioctic acid; GC-EI-TOF; MS; 1 TMS; BP:123 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KZ000011
RECORD_TITLE: DL-6,8-Thioctic acid; GC-EI-TOF; MS; 1 TMS; BP:123
DATE: 2016.01.19 (2009.03.11, 2011.05.06)
AUTHORS: Ara TKazusa DNA Research Institute, Morishita YKazusa DNA Research Institute, Shibata DKazusa DNA Research Institute, 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 //

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