MassBank Record: MSBNK-Osaka_Univ-OUF00329
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
//