MassBank Record: MSBNK-Osaka_Univ-OUF00302
ACCESSION: MSBNK-Osaka_Univ-OUF00302
RECORD_TITLE: L-Cysteine; GC-EI-TOF; MS; n TMS; RT:874.744 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$NAME: L-Cysteine
CH$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 32442 32443 32445 35235
CH$LINK: CHEMSPIDER
5653
CH$LINK: KEGG
C00097 D00026
CH$LINK: PUBCHEM
CID:5862
CH$LINK: INCHIKEY
XUJNEKJLAYXESH-REOHCLBHSA-N
CH$LINK: COMPTOX
DTXSID8022876
AC$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 2284.061
AC$CHROMATOGRAPHY: RETENTION_TIME 874.744 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)
PK$SPLASH: splash10-00kb-0940000000-037a3a34651c3154b3b3
PK$NUM_PEAK: 158
PK$PEAK: m/z int. rel.int.
85 25 25
86 50 50
87 34 34
88 10 10
89 12 12
90 14 14
91 21 21
92 2 2
93 4 4
97 2 2
98 18 18
99 16 16
100 635 635
101 103 103
102 60 60
103 54 54
104 7 7
105 17 17
106 10 10
107 4 4
110 2 2
112 2 2
113 9 9
114 86 86
115 191 191
116 140 140
117 59 59
118 20 20
119 12 12
120 31 31
121 2 2
127 1 1
128 14 14
129 66 66
130 72 72
131 100 100
132 158 158
133 96 96
134 19 19
135 2 2
138 1 1
142 9 9
144 35 35
145 15 15
146 999 999
147 622 622
148 312 312
149 76 76
150 27 27
151 3 3
152 3 3
156 3 3
158 14 14
159 13 13
160 20 20
161 11 11
162 4 4
163 12 12
165 1 1
167 1 1
169 1 1
172 36 36
173 6 6
174 36 36
175 4 4
176 2 2
178 81 81
179 22 22
180 18 18
181 1 1
185 3 3
187 1 1
188 56 56
189 12 12
190 14 14
191 4 4
193 2 2
196 1 1
198 4 4
200 2 2
201 1 1
202 7 7
203 23 23
204 7 7
205 2 2
208 5 5
209 4 4
215 2 2
216 85 85
217 25 25
218 979 979
219 215 215
220 135 135
221 31 31
222 15 15
223 2 2
224 4 4
230 4 4
231 10 10
232 133 133
233 32 32
234 10 10
235 4 4
242 1 1
248 7 7
249 11 11
250 13 13
251 1 1
252 1 1
256 1 1
260 10 10
261 8 8
262 1 1
264 100 100
265 54 54
266 189 189
267 44 44
268 26 26
269 3 3
277 1 1
286 1 1
288 12 12
289 11 11
290 8 8
291 9 9
295 2 2
296 23 23
297 68 68
298 17 17
299 11 11
304 1 1
316 2 2
320 1 1
323 3 3
336 3 3
338 3 3
339 4 4
351 1 1
354 2 2
356 2 2
362 2 2
365 1 1
376 2 2
380 1 1
393 2 2
401 2 2
407 1 1
410 7 7
411 65 65
412 34 34
413 18 18
414 5 5
423 3 3
440 1 1
442 1 1
462 3 3
484 5 5
493 2 2
//
system version 2.2.8-SNAPSHOT