ACCESSION: MSBNK-Osaka_Univ-OUF00329
RECORD_TITLE: L-Theanine; GC-EI-TOF; MS; n TMS; RT:670.981 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$NAME: L-Theanine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₁₂H₁₇NS
CH$EXACT_MASS: 207.10817
CH$SMILES: C(C2)CN(C2)CCSc(c1)cccc1
CH$IUPAC: InChI=1S/C12H17NS/c1-2-6-12(7-3-1)14-11-10-13-8-4-5-9-13/h1-3,6-7H,4-5,8-11H2
CH$LINK: CAS 3081-61-6
CH$LINK: CHEMSPIDER 485490
CH$LINK: PUBCHEM CID:558487
CH$LINK: INCHIKEY MRRDGEBLFSXZBU-UHFFFAOYSA-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$CHROMATOGRAPHY: RETENTION_INDEX 1753.986
AC$CHROMATOGRAPHY: RETENTION_TIME 670.981 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0ac0-0920000000-7f4f2692bca0773e796f
PK$NUM_PEAK: 214
PK$PEAK: m/z int. rel.int.
  85 40 40
  86 80 80
  87 34 34
  88 15 15
  89 18 18
  90 7 7
  91 3 3
  92 9 9
  93 7 7
  94 34 34
  95 21 21
  96 22 22
  97 14 14
  98 44 44
  99 38 38
  100 378 378
  101 102 102
  102 140 140
  103 59 59
  104 13 13
  105 9 9
  107 3 3
  108 4 4
  109 37 37
  110 26 26
  111 339 339
  112 107 107
  113 39 39
  114 91 91
  115 94 94
  116 152 152
  117 66 66
  118 23 23
  119 20 20
  120 4 4
  121 6 6
  122 3 3
  123 2 2
  124 7 7
  125 3 3
  126 26 26
  127 16 16
  128 517 517
  129 144 144
  130 79 79
  131 95 95
  132 70 70
  133 154 154
  134 29 29
  135 17 17
  136 2 2
  137 4 4
  138 9 9
  139 26 26
  140 58 58
  141 18 18
  142 53 53
  143 56 56
  144 172 172
  145 43 43
  146 40 40
  147 434 434
  148 77 77
  149 54 54
  150 8 8
  151 4 4
  152 5 5
  153 14 14
  154 37 37
  155 41 41
  156 416 416
  157 77 77
  158 166 166
  159 999 999
  160 150 150
  161 55 55
  162 7 7
  163 4 4
  164 1 1
  165 4 4
  166 4 4
  167 60 60
  168 26 26
  169 12 12
  170 44 44
  171 12 12
  172 146 146
  173 47 47
  174 26 26
  175 6 6
  176 5 5
  177 4 4
  178 1 1
  180 1 1
  181 5 5
  182 10 10
  183 693 693
  184 366 366
  185 120 120
  186 36 36
  187 7 7
  188 62 62
  189 23 23
  190 13 13
  191 4 4
  192 2 2
  195 4 4
  196 4 4
  197 4 4
  198 4 4
  199 7 7
  200 12 12
  201 78 78
  202 28 28
  203 20 20
  204 9 9
  205 4 4
  206 2 2
  207 2 2
  210 5 5
  211 11 11
  212 4 4
  213 19 19
  214 17 17
  215 5 5
  216 79 79
  217 20 20
  218 59 59
  219 18 18
  220 6 6
  221 13 13
  222 3 3
  223 4 4
  224 2 2
  225 2 2
  226 3 3
  227 5 5
  228 19 19
  229 12 12
  230 28 28
  231 11 11
  232 15 15
  233 3 3
  234 2 2
  235 2 2
  236 2 2
  239 1 1
  240 4 4
  241 5 5
  242 1 1
  243 23 23
  244 11 11
  245 4 4
  246 2 2
  247 1 1
  248 6 6
  249 4 4
  250 1 1
  251 1 1
  254 1 1
  256 1 1
  257 53 53
  258 21 21
  259 6 6
  260 5 5
  261 2 2
  269 2 2
  271 3 3
  272 9 9
  273 792 792
  274 219 219
  275 87 87
  276 27 27
  277 6 6
  278 1 1
  279 1 1
  283 5 5
  284 2 2
  285 48 48
  286 17 17
  287 8 8
  288 1 1
  291 1 1
  300 2 2
  301 26 26
  302 7 7
  303 4 4
  304 2 2
  318 1 1
  329 1 1
  345 1 1
  346 12 12
  347 15 15
  348 7 7
  349 1 1
  350 2 2
  375 32 32
  376 12 12
  377 4 4
  378 2 2
  390 15 15
  391 9 9
  392 4 4
  420 1 1
  426 1 1
  435 2 2
  436 1 1
  438 1 1
  445 1 1
  454 1 1
  467 1 1
  475 1 1
  487 1 1
  500 1 1
//