MassBank Record: MSBNK-Osaka_Univ-OUF00330
ACCESSION: MSBNK-Osaka_Univ-OUF00330
RECORD_TITLE: L-Theanine; GC-EI-TOF; MS; n TMS; RT:681.829 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$CHROMATOGRAPHY: RETENTION_INDEX 1778.867
AC$CHROMATOGRAPHY: RETENTION_TIME 681.829 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)
PK$SPLASH: splash10-0nmi-0920000000-3219f1e158d74d7386d9
PK$NUM_PEAK: 152
PK$PEAK: m/z int. rel.int.
85 26 26
86 48 48
87 45 45
88 13 13
89 8 8
90 2 2
91 2 2
92 3 3
93 6 6
94 28 28
95 9 9
96 13 13
97 7 7
98 30 30
99 22 22
100 146 146
101 112 112
102 98 98
103 36 36
104 10 10
105 5 5
106 1 1
108 3 3
109 7 7
110 10 10
111 999 999
112 125 125
113 21 21
114 95 95
115 36 36
116 37 37
117 32 32
118 13 13
119 9 9
120 3 3
124 3 3
125 1 1
126 8 8
127 12 12
128 125 125
129 59 59
130 35 35
131 47 47
132 35 35
133 60 60
134 10 10
135 7 7
136 1 1
138 2 2
139 7 7
140 24 24
141 6 6
142 59 59
143 26 26
144 43 43
145 13 13
146 8 8
147 156 156
148 30 30
149 24 24
150 1 1
151 2 2
152 2 2
153 3 3
154 8 8
155 7 7
156 405 405
157 73 73
158 50 50
159 207 207
160 37 37
161 14 14
162 2 2
163 3 3
165 1 1
166 2 2
167 6 6
168 15 15
169 5 5
170 5 5
171 2 2
172 14 14
173 18 18
174 8 8
175 1 1
176 2 2
178 1 1
179 1 1
181 1 1
182 1 1
183 17 17
184 45 45
185 35 35
186 13 13
187 2 2
188 6 6
190 1 1
191 1 1
193 1 1
194 1 1
196 1 1
197 1 1
198 1 1
199 3 3
200 27 27
201 695 695
202 123 123
203 43 43
204 17 17
205 4 4
208 1 1
211 1 1
213 31 31
214 12 12
215 3 3
216 3 3
217 1 1
218 29 29
219 6 6
220 2 2
223 1 1
228 5 5
229 20 20
230 18 18
231 5 5
232 11 11
233 3 3
244 1 1
245 2 2
246 1 1
257 46 46
258 20 20
259 9 9
260 2 2
272 1 1
273 3 3
274 4 4
275 11 11
276 2 2
282 1 1
285 1 1
286 1 1
301 1 1
303 9 9
304 3 3
317 1 1
318 14 14
319 4 4
320 1 1
379 1 1
385 1 1
488 1 1
//