ACCESSION: MSBNK-RIKEN-PR010194
RECORD_TITLE: DL-6,8-Thioctic acid; GC-EI-TOF; MS; 1 TMS; BP:73
DATE: 2016.01.19 (Created 2006.12.21, modified 2011.05.06)
AUTHORS: Kusano M, Fukushima A, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

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$LINK: CAS 1077-28-7
CH$LINK: NIKKAJI J237.700D
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$CHROMATOGRAPHY: RETENTION_INDEX 1964.9
AC$CHROMATOGRAPHY: RETENTION_TIME 508.555 sec

MS$FOCUSED_ION: BASE_PEAK 73
MS$FOCUSED_ION: DERIVATIVE_FORM C11H22O2S2Si
MS$FOCUSED_ION: DERIVATIVE_MASS 278.08305
MS$FOCUSED_ION: DERIVATIVE_TYPE 1 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-00fr-9500000000-c5731209e0f683eac527
PK$NUM_PEAK: 151
PK$PEAK: m/z int. rel.int.
  60 57 57
  61 173 173
  62 16 16
  63 17 17
  64 93 93
  65 63 63
  66 36 36
  67 238 238
  68 6 6
  69 17 17
  70 13 13
  71 59 59
  72 69 69
  73 999 999
  74 122 122
  75 956 956
  76 98 98
  77 131 131
  78 36 36
  79 196 196
  80 41 41
  81 240 240
  82 33 33
  83 16 16
  84 11 11
  85 90 90
  86 26 26
  87 67 67
  88 13 13
  89 17 17
  90 5 5
  91 54 54
  92 10 10
  93 101 101
  94 15 15
  95 329 329
  96 72 72
  97 37 37
  98 14 14
  99 68 68
  100 32 32
  101 42 42
  102 6 6
  103 29 29
  104 5 5
  105 361 361
  106 28 28
  107 39 39
  108 4 4
  109 12 12
  110 7 7
  111 23 23
  112 21 21
  113 149 149
  114 17 17
  115 20 20
  116 37 37
  117 177 177
  118 23 23
  119 22 22
  120 2 2
  121 41 41
  122 7 7
  123 475 475
  124 119 119
  125 19 19
  126 24 24
  127 87 87
  128 36 36
  129 126 126
  130 20 20
  131 17 17
  132 19 19
  133 4 4
  134 2 2
  135 3 3
  136 2 2
  137 32 32
  138 7 7
  139 6 6
  140 1 1
  141 6 6
  142 3 3
  143 6 6
  144 2 2
  145 16 16
  146 9 9
  147 5 5
  148 1 1
  149 2 2
  151 5 5
  153 8 8
  154 14 14
  155 170 170
  156 22 22
  157 27 27
  158 4 4
  159 9 9
  160 11 11
  161 8 8
  162 2 2
  163 1 1
  165 1 1
  167 3 3
  168 1 1
  169 7 7
  170 4 4
  171 31 31
  172 4 4
  173 5 5
  174 1 1
  177 1 1
  179 4 4
  180 1 1
  181 2 2
  183 4 4
  185 16 16
  186 3 3
  187 2 2
  188 47 47
  189 6 6
  190 5 5
  195 5 5
  196 1 1
  197 32 32
  198 9 9
  199 7 7
  200 1 1
  201 1 1
  203 1 1
  211 1 1
  213 37 37
  214 8 8
  215 2 2
  217 1 1
  227 1 1
  229 7 7
  230 2 2
  231 1 1
  244 1 1
  245 14 14
  246 4 4
  247 2 2
  263 27 27
  264 5 5
  265 3 3
  277 2 2
  278 93 93
  279 18 18
  280 13 13
  281 2 2
//