ACCESSION: MSBNK-Osaka_Univ-OUF00162
RECORD_TITLE: DethioBiotin; GC-EI-TOF; MS; n TMS; RT:815.154 sec
DATE: 2016.01.19 (Created 2010.05.20, modified 2013.04.24)
AUTHORS: Tsujimoto Y, Tsugawa H, Bamba T, Fukusaki E, engineering department, Osaka Univ.
LICENSE: CC BY-SA
COMMENT: The chemical compound was chemically modified with N-methyl-N-trimethylsilyl-trifluoroacetamide (MSTFA) before GC-MS analysis. When it has two or more functional groups, this modification gave a mixture of the TMS derivatives having different number of TMS groups at different functional groups.

CH$NAME: DethioBiotin
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₁₀H₁₈N₂O₃
CH$EXACT_MASS: 214.13174
CH$SMILES: OC(=O)CCCCCC(N1)C(C)NC(=O)1
CH$IUPAC: InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-,8+/m0/s1
CH$LINK: CAS 533-48-2
CH$LINK: CHEBI 36990 42280
CH$LINK: CHEMSPIDER 392787
CH$LINK: PUBCHEM CID:445027
CH$LINK: INCHIKEY AUTOLBMXDDTRRT-JGVFFNPUSA-N
CH$LINK: COMPTOX DTXSID50876136

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$MASS_SPECTROMETRY: HELIUM_FLOW 1 ml/min
AC$MASS_SPECTROMETRY: ION_SOURCE_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 85-500
AC$CHROMATOGRAPHY: COLUMN_NAME CP-SIL 8 CB LOW BLEED/MS
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 230 C
AC$CHROMATOGRAPHY: OVEN_TEMPERATURE 80 C (Duration 2 min)-330 C (rate: 15 C/min; Duration 6 min)
AC$CHROMATOGRAPHY: RETENTION_INDEX 2115.147
AC$CHROMATOGRAPHY: RETENTION_TIME 815.154 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)

PK$SPLASH: splash10-0006-1690000000-1bda89bfc3811fd0846b
PK$NUM_PEAK: 173
PK$PEAK: m/z int. rel.int.
  85 38 38
  86 59 59
  87 19 19
  88 8 8
  89 7 7
  90 1 1
  91 6 6
  92 2 2
  93 8 8
  94 5 5
  95 17 17
  96 7 7
  97 8 8
  98 12 12
  99 35 35
  100 170 170
  101 25 25
  102 12 12
  103 6 6
  104 1 1
  105 3 3
  106 1 1
  107 2 2
  108 5 5
  109 8 8
  110 4 4
  111 5 5
  112 33 33
  113 21 21
  114 16 16
  115 16 16
  116 25 25
  117 26 26
  118 6 6
  119 8 8
  120 2 2
  121 1 1
  123 1 1
  124 2 2
  125 3 3
  126 19 19
  127 31 31
  128 14 14
  129 116 116
  130 21 21
  131 26 26
  132 16 16
  133 41 41
  134 12 12
  135 6 6
  136 9 9
  137 2 2
  138 2 2
  139 3 3
  140 6 6
  141 7 7
  142 7 7
  143 14 14
  144 8 8
  145 6 6
  146 3 3
  147 112 112
  148 20 20
  149 12 12
  150 1 1
  151 2 2
  152 2 2
  153 8 8
  154 6 6
  155 52 52
  156 10 10
  157 13 13
  158 5 5
  159 4 4
  160 2 2
  161 2 2
  166 1 1
  167 4 4
  168 4 4
  169 7 7
  170 3 3
  171 17 17
  172 6 6
  173 10 10
  174 8 8
  175 2 2
  176 1 1
  179 1 1
  181 1 1
  182 2 2
  183 3 3
  184 1 1
  185 1 1
  186 1 1
  187 1 1
  188 3 3
  189 2 2
  195 1 1
  196 1 1
  197 1 1
  198 2 2
  199 4 4
  200 8 8
  201 3 3
  202 1 1
  208 2 2
  209 1 1
  210 2 2
  211 2 2
  212 1 1
  213 12 12
  214 5 5
  215 3 3
  217 1 1
  225 1 1
  226 2 2
  227 48 48
  228 30 30
  229 18 18
  230 5 5
  231 2 2
  232 1 1
  233 1 1
  235 2 2
  236 1 1
  237 2 2
  239 2 2
  240 2 2
  241 11 11
  242 14 14
  243 999 999
  244 228 228
  245 91 91
  246 14 14
  247 2 2
  248 1 1
  251 5 5
  253 2 2
  255 6 6
  256 1 1
  257 2 2
  267 1 1
  269 2 2
  270 1 1
  271 1 1
  283 3 3
  285 1 1
  287 1 1
  297 1 1
  299 3 3
  300 2 2
  301 2 2
  309 1 1
  313 1 1
  325 13 13
  326 5 5
  327 5 5
  328 1 1
  341 3 3
  342 1 1
  399 6 6
  400 6 6
  401 2 2
  414 9 9
  415 63 63
  416 32 32
  417 14 14
  418 4 4
  419 1 1
  429 3 3
  430 3 3
  431 1 1
  432 1 1
//