MassBank Record: MSBNK-Osaka_Univ-OUF00186
ACCESSION: MSBNK-Osaka_Univ-OUF00186
RECORD_TITLE: DL-Cystathionine; GC-EI-TOF; MS; n TMS; RT:844.915 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$NAME: DL-Cystathionine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C7H14N2O4S
CH$EXACT_MASS: 222.06743
CH$SMILES: OC(=O)[C@@H](N)CCSC[C@H](N)C(O)=O
CH$IUPAC: InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)
CH$LINK: CAS
535-34-2
CH$LINK: CHEBI
17755
CH$LINK: CHEMSPIDER
811
CH$LINK: KEGG
C00542
CH$LINK: PUBCHEM
CID:834
CH$LINK: INCHIKEY
ILRYLPWNYFXEMH-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID50861587
AC$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 2197.702
AC$CHROMATOGRAPHY: RETENTION_TIME 844.915 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)
PK$SPLASH: splash10-00or-0950000000-879962100dbe02f5c125
PK$NUM_PEAK: 166
PK$PEAK: m/z int. rel.int.
85 21 21
86 41 41
87 25 25
88 77 77
89 11 11
90 10 10
91 14 14
92 4 4
93 4 4
94 1 1
95 2 2
96 4 4
97 4 4
98 20 20
99 9 9
100 366 366
101 61 61
102 36 36
103 48 48
104 9 9
105 15 15
106 2 2
107 2 2
110 3 3
111 1 1
112 24 24
113 8 8
114 84 84
115 62 62
116 48 48
117 39 39
118 17 17
119 13 13
120 4 4
121 2 2
124 1 1
126 17 17
127 10 10
128 999 999
129 156 156
130 89 89
131 50 50
132 71 71
133 74 74
134 17 17
135 8 8
136 1 1
138 25 25
139 4 4
140 2 2
141 2 2
142 6 6
143 4 4
144 13 13
145 5 5
146 19 19
147 322 322
148 102 102
149 43 43
150 10 10
151 3 3
152 1 1
154 2 2
155 1 1
156 11 11
157 5 5
158 10 10
159 9 9
160 178 178
161 38 38
162 38 38
163 14 14
164 4 4
165 2 2
166 1 1
170 1 1
171 1 1
172 18 18
173 6 6
174 29 29
175 9 9
176 36 36
177 7 7
178 3 3
184 1 1
186 5 5
187 3 3
188 40 40
189 12 12
190 20 20
191 7 7
192 3 3
193 1 1
198 1 1
200 5 5
201 2 2
202 79 79
203 36 36
204 23 23
205 10 10
206 6 6
207 2 2
213 1 1
214 2 2
215 1 1
216 51 51
217 14 14
218 815 815
219 206 206
220 84 84
221 16 16
222 5 5
223 3 3
228 3 3
229 1 1
230 20 20
231 8 8
232 27 27
233 7 7
234 8 8
235 2 2
236 2 2
244 7 7
245 109 109
246 31 31
247 13 13
248 5 5
249 5 5
250 4 4
251 1 1
260 10 10
261 8 8
262 11 11
263 3 3
264 4 4
265 1 1
266 7 7
267 1 1
274 11 11
275 5 5
276 3 3
277 2 2
278 161 161
279 46 46
280 26 26
281 6 6
282 1 1
288 13 13
289 4 4
290 3 3
291 60 60
292 64 64
293 36 36
294 13 13
295 4 4
296 1 1
302 3 3
303 1 1
304 3 3
305 1 1
306 1 1
393 2 2
394 1 1
405 1 1
495 2 2
496 1 1
//