ACCESSION: MSBNK-Kazusa-KZ000230
RECORD_TITLE: DL-Dihydrolipoic acid; GC-EI-TOF; MS; 3 TMS; BP:94
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_01423_P000180

CH$NAME: Dihydrolipoic acid
CH$NAME: DL-Dihydrolipoic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₈H₁₆O₂S₂
CH$EXACT_MASS: 208.05917
CH$SMILES: SCCC(S)CCCCC(O)=O
CH$IUPAC: InChI=1S/C8H16O2S2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H,9,10)
CH$LINK: CAS 462-20-4
CH$LINK: KEGG C02147
CH$LINK: INCHIKEY IZFHEQBZOYJLPK-UHFFFAOYSA-N

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 2367.6
AC$CHROMATOGRAPHY: RETENTION_TIME 1059.81 sec

MS$FOCUSED_ION: BASE_PEAK 94
MS$FOCUSED_ION: DERIVATIVE_TYPE 3 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-0007-5920000000-99648df42c67f7327a1d
PK$NUM_PEAK: 200
PK$PEAK: m/z int. rel.int.
  82 35 35
  83 44 44
  84 18 18
  85 73 73
  86 22 22
  87 108 108
  88 21 21
  89 40 40
  90 76 76
  91 328 328
  92 48 48
  93 140 140
  94 999 999
  95 757 757
  96 70 70
  97 73 73
  98 19 19
  99 52 52
  100 16 16
  101 63 63
  102 11 11
  103 32 32
  104 77 77
  105 166 166
  106 38 38
  107 26 26
  108 7 7
  109 64 64
  110 23 23
  111 47 47
  112 78 78
  113 243 243
  114 39 39
  115 53 53
  116 137 137
  117 366 366
  118 41 41
  119 180 180
  120 22 22
  121 36 36
  122 231 231
  123 251 251
  124 27 27
  125 22 22
  126 12 12
  127 27 27
  128 24 24
  129 229 229
  130 37 37
  131 62 62
  132 72 72
  133 66 66
  134 13 13
  135 18 18
  136 5 5
  137 37 37
  138 22 22
  139 157 157
  140 20 20
  141 19 19
  142 25 25
  143 22 22
  144 10 10
  145 115 115
  146 21 21
  147 427 427
  148 70 70
  149 99 99
  150 14 14
  151 23 23
  152 7 7
  153 21 21
  154 5 5
  155 65 65
  156 38 38
  157 48 48
  158 13 13
  159 21 21
  160 52 52
  161 22 22
  162 15 15
  163 136 136
  164 23 23
  165 45 45
  166 7 7
  167 27 27
  168 103 103
  169 42 42
  170 13 13
  171 17 17
  172 6 6
  173 24 24
  174 7 7
  175 4 4
  176 2 2
  177 20 20
  178 7 7
  179 22 22
  180 5 5
  181 16 16
  182 4 4
  183 28 28
  184 11 11
  185 37 37
  186 56 56
  187 34 34
  188 10 10
  189 26 26
  190 7 7
  191 4 4
  192 1 1
  193 3 3
  194 3 3
  195 31 31
  196 14 14
  197 102 102
  198 19 19
  199 31 31
  200 14 14
  201 25 25
  202 6 6
  203 7 7
  204 164 164
  205 38 38
  206 15 15
  207 7 7
  208 1 1
  209 1 1
  210 13 13
  211 5 5
  212 416 416
  213 174 174
  214 39 39
  215 19 19
  216 3 3
  217 81 81
  218 22 22
  219 9 9
  220 2 2
  221 1 1
  222 2 2
  223 1 1
  227 6 6
  228 30 30
  229 19 19
  230 19 19
  231 40 40
  232 8 8
  233 4 4
  234 1 1
  235 1 1
  236 2 2
  243 8 8
  244 2 2
  245 3 3
  246 1 1
  247 1 1
  257 3 3
  258 1 1
  259 4 4
  260 1 1
  261 1 1
  269 1 1
  270 1 1
  271 9 9
  272 3 3
  273 1 1
  275 1 1
  277 1 1
  284 3 3
  285 125 125
  286 45 45
  287 17 17
  288 4 4
  289 1 1
  302 5 5
  303 106 106
  304 28 28
  305 19 19
  306 4 4
  307 1 1
  317 1 1
  318 10 10
  319 40 40
  320 12 12
  321 6 6
  322 1 1
  391 2 2
  392 1 1
  408 3 3
  409 17 17
  410 7 7
  411 4 4
  412 1 1
  423 13 13
  424 74 74
  425 30 30
  426 19 19
  427 5 5
  428 2 2
//