ACCESSION: MSBNK-Osaka_Univ-OUF00298
RECORD_TITLE: Lanthionine; GC-EI-TOF; MS; n TMS; RT:804.079 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$NAME: Lanthionine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₆H₁₂N₂O₄S
CH$EXACT_MASS: 208.05178
CH$SMILES: OC(=O)C(N)CSCC(N)C(O)=O
CH$IUPAC: InChI=1S/C6H12N2O4S/c7-3(5(9)10)1-13-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1
CH$LINK: CAS 922-55-4
CH$LINK: CHEMSPIDER 224871
CH$LINK: PUBCHEM 256406
CH$LINK: INCHIKEY DWPCPZJAHOETAG-IMJSIDKUSA-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$MASS_SPECTROMETRY: HELIUM_FLOW 1 ml/min
AC$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$CHROMATOGRAPHY: RETENTION_INDEX 2085.110
AC$CHROMATOGRAPHY: RETENTION_TIME 804.079 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-014j-0980000000-044d460418926b380ade
PK$NUM_PEAK: 148
PK$PEAK: m/z int. rel.int.
  85 10 10
  86 38 38
  87 26 26
  88 13 13
  89 8 8
  90 12 12
  91 9 9
  92 4 4
  93 4 4
  94 1 1
  95 1 1
  96 2 2
  97 1 1
  98 13 13
  99 9 9
  100 421 421
  101 66 66
  102 37 37
  103 33 33
  104 8 8
  105 8 8
  106 1 1
  110 1 1
  111 1 1
  112 4 4
  113 5 5
  114 62 62
  115 107 107
  116 66 66
  117 34 34
  118 11 11
  119 9 9
  120 8 8
  121 1 1
  126 2 2
  127 1 1
  128 10 10
  129 23 23
  130 43 43
  131 72 72
  132 68 68
  133 60 60
  134 14 14
  135 6 6
  136 1 1
  140 1 1
  141 1 1
  142 6 6
  143 4 4
  144 17 17
  145 7 7
  146 259 259
  147 310 310
  148 106 106
  149 39 39
  150 8 8
  151 2 2
  155 1 1
  156 3 3
  157 3 3
  158 8 8
  159 8 8
  160 21 21
  161 9 9
  162 30 30
  163 14 14
  164 5 5
  165 1 1
  166 1 1
  167 1 1
  170 1 1
  172 25 25
  173 11 11
  174 22 22
  175 8 8
  176 5 5
  177 2 2
  182 1 1
  183 1 1
  184 2 2
  185 1 1
  186 2 2
  188 51 51
  189 16 16
  190 18 18
  191 7 7
  192 2 2
  193 1 1
  199 17 17
  200 13 13
  201 5 5
  202 12 12
  203 12 12
  204 7 7
  205 2 2
  206 1 1
  207 1 1
  214 1 1
  215 1 1
  216 93 93
  217 27 27
  218 999 999
  219 211 211
  220 102 102
  221 20 20
  222 7 7
  223 2 2
  230 4 4
  231 8 8
  232 90 90
  233 21 21
  234 10 10
  235 2 2
  236 5 5
  237 1 1
  246 2 2
  247 1 1
  248 5 5
  249 3 3
  250 4 4
  251 1 1
  260 16 16
  261 8 8
  262 32 32
  263 10 10
  264 17 17
  265 27 27
  266 8 8
  267 4 4
  273 1 1
  276 1 1
  278 7 7
  279 2 2
  280 1 1
  288 21 21
  289 28 28
  290 102 102
  291 32 32
  292 16 16
  293 4 4
  294 2 2
  363 1 1
  379 4 4
  380 2 2
  391 1 1
  407 5 5
  408 2 2
  409 1 1
//