MassBank Record: MSBNK-Osaka_Univ-OUF01011
ACCESSION: MSBNK-Osaka_Univ-OUF01011
RECORD_TITLE: L-Cysteine; GC-EI-QQ; MS; 3 TBDMS; RT:842.58 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$NAME: L-Cysteine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C3H7NO2S
CH$EXACT_MASS: 121.01975
CH$SMILES: N[C@@H](CS)C(O)=O
CH$IUPAC: InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1
CH$LINK: CAS
52-90-4
CH$LINK: CHEBI
17561
CH$LINK: KEGG
C00097
CH$LINK: KNAPSACK
C00001351
CH$LINK: NIKKAJI
J9.167G
CH$LINK: PUBCHEM 3397
CH$LINK: INCHIKEY
XUJNEKJLAYXESH-REOHCLBHSA-N
CH$LINK: COMPTOX
DTXSID8022876
AC$INSTRUMENT: Agilent 7000B QqQMS, Agilent; Agilent 7901A series GC system, Agilent Technologies
AC$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 2189.167
AC$CHROMATOGRAPHY: RETENTION_TIME 842.58 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$FOCUSED_ION: DERIVATIVE_FORM C21H52NO2SSi3
MS$FOCUSED_ION: DERIVATIVE_MASS 466.30265
MS$FOCUSED_ION: DERIVATIVE_TYPE 3 TBDMS
MS$DATA_PROCESSING: WHOLE MassHunter (Agilent)
PK$SPLASH: splash10-0uk9-5619100000-8cb2558373966174ced3
PK$NUM_PEAK: 174
PK$PEAK: m/z int. rel.int.
54 2 2
55 6 6
56 6 6
57 34 34
58 10 10
59 51 51
60 6 6
61 4 4
69 1 1
70 3 3
71 3 3
73 999 999
74 94 94
75 89 89
76 6 6
77 5 5
83 3 3
84 5 5
85 11 11
86 13 13
87 6 6
88 3 3
89 2 2
90 4 4
91 21 21
92 2 2
93 2 2
97 2 2
98 6 6
99 26 26
100 172 172
101 41 41
102 15 15
103 39 39
104 5 5
105 19 19
106 2 2
107 2 2
112 2 2
113 4 4
115 93 93
116 40 40
117 17 17
118 15 15
119 9 9
120 2 2
126 3 3
128 23 23
129 19 19
130 12 12
131 21 21
132 77 77
133 134 134
134 25 25
135 15 15
136 2 2
140 2 2
142 49 49
143 8 8
144 22 22
145 11 11
147 374 374
148 80 80
149 84 84
150 14 14
151 8 8
152 1 1
156 6 6
157 7 7
158 14 14
159 13 13
160 40 40
161 10 10
162 7 7
163 14 14
164 4 4
165 6 6
168 2 2
170 2 2
172 10 10
173 15 15
174 34 34
175 13 13
176 6 6
177 2 2
184 5 5
185 1 1
186 3 3
187 2 2
188 15 15
189 27 27
190 24 24
191 8 8
192 4 4
193 2 2
200 6 6
202 18 18
203 5 5
204 3 3
205 3 3
206 4 4
207 3 3
208 1 1
214 4 4
215 1 1
216 7 7
218 31 31
219 7 7
220 4 4
221 2 2
222 3 3
223 3 3
224 1 1
230 11 11
231 4 4
232 3 3
234 16 16
235 3 3
236 2 2
242 1 1
244 5 5
245 19 19
246 43 43
247 24 24
248 16 16
249 5 5
250 2 2
256 2 2
258 33 33
259 8 8
260 5 5
261 1 1
262 1 1
264 1 1
265 1 1
274 53 53
275 16 16
276 11 11
277 2 2
286 1 1
288 4 4
289 2 2
290 2 2
300 5 5
302 769 769
303 211 211
304 734 734
305 195 195
306 97 97
307 19 19
308 5 5
316 18 18
317 7 7
318 3 3
330 3 3
332 2 2
333 2 2
378 269 269
379 97 97
380 55 55
381 14 14
382 4 4
406 314 314
407 115 115
408 64 64
409 16 16
410 5 5
411 1 1
420 5 5
421 2 2
422 1 1
448 13 13
449 5 5
450 3 3
//
system version 2.2.8-SNAPSHOT