MassBank Record: MSBNK-Osaka_Univ-OUF00194
ACCESSION: MSBNK-Osaka_Univ-OUF00194
RECORD_TITLE: DL-Homocystine; GC-EI-TOF; MS; n TMS; RT:950.717 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$NAME: DL-Homocystine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C8H16N2O4S2
CH$EXACT_MASS: 268.05515
CH$SMILES: OC(=O)C(N)CCSSCCC(N)C(O)=O
CH$IUPAC: InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)
CH$LINK: CAS
870-93-9
CH$LINK: CHEBI
17485
CH$LINK: CHEMSPIDER
9616
CH$LINK: PUBCHEM
CID:10010
CH$LINK: INCHIKEY
ZTVZLYBCZNMWCF-UHFFFAOYSA-N
AC$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 2517.668
AC$CHROMATOGRAPHY: RETENTION_TIME 950.717 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)
PK$SPLASH: splash10-004i-0920000000-4772adba6d14b0bf412b
PK$NUM_PEAK: 128
PK$PEAK: m/z int. rel.int.
85 11 11
86 19 19
87 11 11
88 95 95
89 10 10
90 14 14
91 18 18
92 3 3
93 3 3
96 2 2
97 3 3
98 14 14
99 5 5
100 154 154
101 22 22
102 14 14
103 37 37
104 5 5
105 23 23
106 2 2
107 2 2
110 1 1
112 13 13
113 3 3
114 50 50
115 26 26
116 9 9
117 16 16
118 17 17
119 18 18
120 3 3
121 2 2
122 1 1
126 11 11
127 3 3
128 999 999
129 142 142
130 64 64
131 28 28
132 34 34
133 43 43
134 9 9
135 6 6
141 1 1
142 1 1
143 1 1
144 7 7
145 2 2
146 15 15
147 146 146
148 26 26
149 19 19
150 2 2
151 1 1
156 4 4
157 2 2
158 5 5
159 3 3
160 377 377
161 91 91
162 82 82
163 13 13
164 5 5
165 2 2
172 12 12
173 2 2
174 9 9
175 1 1
176 1 1
186 1 1
188 21 21
189 5 5
190 7 7
191 3 3
192 2 2
193 1 1
194 5 5
198 1 1
200 1 1
202 25 25
203 7 7
204 3 3
205 2 2
206 7 7
207 1 1
212 1 1
213 1 1
216 3 3
217 1 1
218 116 116
219 29 29
220 13 13
221 4 4
222 6 6
223 3 3
224 1 1
229 1 1
230 1 1
232 1 1
234 7 7
235 1 1
236 2 2
244 2 2
245 1 1
246 4 4
247 1 1
248 2 2
260 1 1
261 1 1
262 3 3
274 2 2
276 1 1
277 9 9
278 233 233
279 65 65
280 36 36
281 8 8
282 2 2
291 8 8
292 2 2
312 22 22
313 6 6
314 4 4
336 1 1
338 3 3
351 2 2
352 1 1
439 1 1
//