ACCESSION: MSBNK-Osaka_Univ-OUF01007
RECORD_TITLE: L-Methionine; GC-EI-QQ; MS; 2 TBDMS; RT:755.64 sec
DATE: 2016.01.19 (Created 2013.05.09)
AUTHORS: Dempo Y, Bamba T, Fukusaki E, engineering department, Osaka Univ.
LICENSE: CC BY-SA
COPYRIGHT: Funkusaki Lab. in Osaka Univ.
COMMENT: The chemical compound was chemically modified with tert-butyldimethylsilyl-choloride (TBMSC) 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$NAME: L-Methionine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₅H₁₁NO₂S
CH$EXACT_MASS: 149.05105
CH$SMILES: N[C@@H](CCSC)C(O)=O
CH$IUPAC: InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
CH$LINK: CAS 63-68-3
CH$LINK: CHEBI 16643
CH$LINK: KEGG C00073
CH$LINK: KNAPSACK C00001379
CH$LINK: NIKKAJI J9.174J
CH$LINK: PUBCHEM 3373
CH$LINK: INCHIKEY FFEARJCKVFRZRR-BYPYZUCNSA-N
CH$LINK: COMPTOX DTXSID5040548

AC$INSTRUMENT: Agilent 7000B QqQMS, Agilent; Agilent 7897A series GC system, Agilent Technologies
AC$INSTRUMENT_TYPE: GC-EI-QQ
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$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 50-600
AC$CHROMATOGRAPHY: COLUMN_NAME CP-SIL 8 CB LOW BLEED/MS
AC$CHROMATOGRAPHY: FLOW_RATE HELIUM 1 ml/min
AC$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 1955.556
AC$CHROMATOGRAPHY: RETENTION_TIME 755.64 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

MS$FOCUSED_ION: DERIVATIVE_FORM C17H39NO2SSi2
MS$FOCUSED_ION: DERIVATIVE_MASS 377.22400
MS$FOCUSED_ION: DERIVATIVE_TYPE 2 TBDMS
MS$DATA_PROCESSING: WHOLE MassHunter (Agilent)

PK$SPLASH: splash10-01bc-2692000000-c6a4af434abaeea2de87
PK$NUM_PEAK: 158
PK$PEAK: m/z int. rel.int.
  55 3 3
  56 11 11
  57 15 15
  58 7 7
  59 31 31
  60 5 5
  61 44 44
  62 1 1
  63 2 2
  70 1 1
  71 1 1
  73 395 395
  74 39 39
  75 58 58
  76 4 4
  77 4 4
  82 1 1
  83 2 2
  84 3 3
  85 9 9
  86 8 8
  87 5 5
  88 4 4
  89 2 2
  90 1 1
  91 5 5
  94 2 2
  96 1 1
  97 2 2
  98 11 11
  99 10 10
  100 25 25
  101 5 5
  102 5 5
  103 34 34
  104 5 5
  105 34 34
  106 4 4
  107 4 4
  110 1 1
  112 9 9
  113 8 8
  114 37 37
  115 26 26
  116 7 7
  117 14 14
  118 8 8
  119 8 8
  120 2 2
  126 2 2
  128 8 8
  129 11 11
  130 16 16
  131 24 24
  132 43 43
  133 76 76
  134 16 16
  135 8 8
  136 1 1
  140 3 3
  141 5 5
  142 11 11
  143 4 4
  144 8 8
  145 13 13
  147 411 411
  148 68 68
  149 41 41
  150 5 5
  151 6 6
  154 3 3
  156 6 6
  157 10 10
  158 12 12
  159 9 9
  160 43 43
  161 8 8
  162 9 9
  163 2 2
  164 1 1
  165 3 3
  170 155 155
  171 25 25
  172 14 14
  173 9 9
  174 18 18
  175 6 6
  176 2 2
  178 5 5
  179 8 8
  180 2 2
  181 1 1
  184 1 1
  186 3 3
  188 51 51
  189 27 27
  190 8 8
  191 3 3
  192 5 5
  193 2 2
  198 3 3
  200 2 2
  202 21 21
  203 4 4
  204 3 3
  205 1 1
  214 2 2
  215 2 2
  216 13 13
  218 999 999
  219 166 166
  220 92 92
  221 12 12
  222 3 3
  230 15 15
  231 4 4
  232 2 2
  234 2 2
  244 99 99
  245 33 33
  246 14 14
  247 4 4
  248 4 4
  258 3 3
  260 1 1
  262 1 1
  272 10 10
  273 6 6
  274 2 2
  276 1 1
  286 1 1
  287 1 1
  292 478 478
  293 115 115
  294 65 65
  295 12 12
  296 3 3
  302 23 23
  303 24 24
  304 8 8
  305 9 9
  306 2 2
  316 4 4
  317 1 1
  320 364 364
  321 92 92
  322 53 53
  323 10 10
  324 3 3
  334 11 11
  335 3 3
  336 2 2
  362 13 13
  363 4 4
  364 2 2
  377 6 6
  378 2 2
  379 1 1
//