ACCESSION: MSBNK-Osaka_Univ-OUF00187
RECORD_TITLE: DL-Ethionine; GC-EI-TOF; MS; n TMS; RT:591.244 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$NAME: DL-Ethionine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₆H₁₃NO₂S
CH$EXACT_MASS: 163.06670
CH$SMILES: CCSCCC(N)C(O)=O
CH$IUPAC: InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)
CH$LINK: CAS 67-21-0
CH$LINK: CHEMSPIDER 5970
CH$LINK: PUBCHEM CID:6205
CH$LINK: INCHIKEY GGLZPLKKBSSKCX-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0020579

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$CHROMATOGRAPHY: RETENTION_INDEX 1578.955
AC$CHROMATOGRAPHY: RETENTION_TIME 591.244 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-004l-0910000000-40c6d643f019d3bb6b29
PK$NUM_PEAK: 111
PK$PEAK: m/z int. rel.int.
  85 22 22
  86 41 41
  87 24 24
  88 44 44
  89 63 63
  90 15 15
  91 45 45
  92 8 8
  93 9 9
  94 1 1
  95 2 2
  96 4 4
  97 4 4
  98 31 31
  99 13 13
  100 217 217
  101 48 48
  102 37 37
  103 47 47
  104 7 7
  105 11 11
  110 3 3
  111 2 2
  112 23 23
  113 8 8
  114 90 90
  115 32 32
  116 36 36
  117 31 31
  118 58 58
  119 36 36
  120 7 7
  121 5 5
  126 8 8
  127 5 5
  128 999 999
  129 154 154
  130 93 93
  131 51 51
  132 40 40
  133 58 58
  134 10 10
  135 9 9
  140 2 2
  141 1 1
  142 9 9
  143 3 3
  144 20 20
  145 11 11
  146 21 21
  147 236 236
  148 43 43
  149 29 29
  150 4 4
  155 1 1
  156 7 7
  157 12 12
  158 12 12
  159 8 8
  160 34 34
  161 11 11
  162 11 11
  163 7 7
  164 2 2
  165 4 4
  166 1 1
  167 1 1
  170 2 2
  172 12 12
  173 10 10
  174 24 24
  175 6 6
  176 4 4
  186 2 2
  188 62 62
  189 12 12
  190 881 881
  191 138 138
  192 84 84
  193 12 12
  194 1 1
  202 83 83
  203 23 23
  204 10 10
  205 1 1
  216 4 4
  217 6 6
  218 70 70
  219 133 133
  220 31 31
  221 12 12
  222 1 1
  230 9 9
  231 2 2
  232 30 30
  233 7 7
  234 2 2
  235 5 5
  245 1 1
  246 1 1
  263 6 6
  264 44 44
  265 14 14
  266 6 6
  267 2 2
  292 4 4
  293 1 1
  307 53 53
  308 15 15
  309 8 8
  310 1 1
//