MassBank Record: KZ000107



 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: KZ000107
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_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 //

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