MassBank Record: MSBNK-Kazusa-KZ000116
ACCESSION: MSBNK-Kazusa-KZ000116
RECORD_TITLE: DL-Cystathionine; GC-EI-TOF; MS; 4 TMS; BP:128
DATE: 2016.01.19 (Created 2009.03.11, modified 2011.05.06)
AUTHORS: Ara T, Morishita Y, Shibata D, Kazusa DNA Research Institute
LICENSE: CC BY-SA
COMMENT: MassBase peak ID: MDGC1_05436_P000044
CH$NAME: Cystathionine
CH$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$LINK: KEGG
C00542
CH$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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$CHROMATOGRAPHY: COLUMN_NAME DB-17MS
AC$CHROMATOGRAPHY: RETENTION_INDEX 0.0000
AC$CHROMATOGRAPHY: RETENTION_TIME 1014.76 sec
MS$FOCUSED_ION: BASE_PEAK 128
MS$FOCUSED_ION: DERIVATIVE_TYPE 4 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-00or-0970000000-b8197a2707f047251eaf
PK$NUM_PEAK: 174
PK$PEAK: m/z int. rel.int.
82 3 3
83 5 5
84 6 6
85 11 11
86 25 25
87 12 12
88 54 54
89 5 5
90 5 5
91 7 7
92 1 1
93 2 2
95 1 1
96 2 2
97 2 2
98 14 14
99 6 6
100 304 304
101 52 52
102 29 29
103 35 35
104 5 5
105 11 11
106 1 1
107 1 1
110 2 2
112 17 17
113 5 5
114 70 70
115 47 47
116 31 31
117 26 26
118 11 11
119 9 9
120 2 2
121 1 1
126 14 14
127 9 9
128 999 999
129 160 160
130 79 79
131 40 40
132 57 57
133 59 59
134 13 13
135 6 6
136 1 1
138 23 23
139 3 3
140 1 1
141 2 2
142 5 5
143 3 3
144 11 11
145 4 4
146 17 17
147 304 304
148 102 102
149 40 40
150 9 9
151 2 2
152 1 1
154 1 1
155 1 1
156 12 12
157 3 3
158 9 9
159 9 9
160 203 203
161 40 40
162 42 42
163 17 17
164 5 5
165 2 2
170 1 1
171 1 1
172 18 18
173 5 5
174 31 31
175 9 9
176 41 41
177 7 7
178 4 4
179 1 1
185 1 1
186 5 5
187 2 2
188 42 42
189 13 13
190 17 17
191 6 6
192 2 2
193 1 1
200 4 4
201 2 2
202 82 82
203 32 32
204 22 22
205 9 9
206 6 6
207 2 2
208 1 1
213 1 1
214 2 2
215 1 1
216 55 55
217 17 17
218 989 989
219 255 255
220 108 108
221 20 20
222 6 6
223 3 3
224 1 1
225 1 1
228 3 3
229 2 2
230 27 27
231 8 8
232 37 37
233 9 9
234 11 11
235 3 3
236 3 3
237 1 1
244 10 10
245 145 145
246 39 39
247 16 16
248 5 5
249 7 7
250 4 4
251 1 1
260 14 14
261 8 8
262 14 14
263 4 4
264 4 4
265 1 1
266 8 8
267 1 1
268 1 1
274 15 15
275 5 5
276 3 3
277 4 4
278 222 222
279 61 61
280 35 35
281 7 7
282 2 2
288 18 18
289 6 6
290 4 4
291 77 77
292 88 88
293 47 47
294 17 17
295 5 5
296 1 1
302 5 5
303 2 2
304 5 5
305 2 2
306 1 1
317 1 1
318 1 1
377 1 1
393 4 4
394 1 1
395 1 1
405 2 2
495 3 3
496 1 1
//