MassBank Record: MSBNK-Osaka_Univ-OUF00191
ACCESSION: MSBNK-Osaka_Univ-OUF00191
RECORD_TITLE: DL-Homocysteine; GC-EI-TOF; MS; n TMS; RT:627.661 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$NAME: DL-Homocysteine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C4H9NO2S
CH$EXACT_MASS: 135.03540
CH$SMILES: SCCC(N)C(O)=O
CH$IUPAC: InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)
CH$LINK: CAS
454-29-5
CH$LINK: CHEBI
17230
CH$LINK: CHEMSPIDER
757
CH$LINK: KEGG
C05330
CH$LINK: PUBCHEM
CID:778
CH$LINK: INCHIKEY
FFFHZYDWPBMWHY-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$CHROMATOGRAPHY: RETENTION_INDEX 1656.949
AC$CHROMATOGRAPHY: RETENTION_TIME 627.661 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)
PK$SPLASH: splash10-0059-0930000000-b4e6d47b81f1810f1f31
PK$NUM_PEAK: 134
PK$PEAK: m/z int. rel.int.
85 16 16
86 28 28
87 16 16
88 8 8
89 10 10
90 21 21
91 55 55
92 8 8
93 8 8
94 1 1
95 1 1
96 6 6
97 4 4
98 28 28
99 10 10
100 244 244
101 52 52
102 30 30
103 31 31
104 6 6
105 13 13
106 6 6
107 1 1
110 3 3
111 1 1
112 27 27
113 10 10
114 82 82
115 35 35
116 13 13
117 31 31
118 18 18
119 252 252
120 28 28
121 22 22
122 1 1
126 17 17
127 9 9
128 999 999
129 159 159
130 85 85
131 49 49
132 44 44
133 82 82
134 15 15
135 11 11
136 1 1
137 1 1
140 2 2
141 1 1
142 3 3
143 1 1
144 12 12
145 4 4
146 18 18
147 268 268
148 49 49
149 40 40
150 6 6
151 3 3
156 5 5
157 3 3
158 9 9
159 6 6
160 13 13
161 8 8
162 16 16
163 14 14
164 4 4
165 4 4
166 1 1
167 1 1
170 1 1
172 21 21
173 13 13
174 17 17
175 5 5
176 3 3
177 2 2
178 1 1
179 2 2
186 4 4
187 1 1
188 12 12
189 7 7
190 4 4
191 2 2
192 2 2
193 1 1
200 5 5
201 2 2
202 65 65
203 20 20
204 9 9
205 2 2
206 1 1
207 1 1
214 1 1
216 4 4
217 1 1
218 58 58
219 108 108
220 25 25
221 11 11
222 1 1
230 20 20
231 6 6
232 21 21
233 5 5
234 632 632
235 138 138
236 86 86
237 15 15
238 4 4
245 13 13
246 16 16
247 4 4
248 3 3
261 26 26
262 6 6
263 4 4
264 1 1
279 1 1
308 25 25
309 11 11
310 6 6
311 1 1
336 4 4
337 1 1
350 1 1
351 36 36
352 15 15
353 8 8
354 1 1
//
system version 2.2.6-SNAPSHOT