MassBank Record: KZ000108



 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: KZ000108
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_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 //

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