MassBank Record: MSBNK-Osaka_Univ-OUF00189
ACCESSION: MSBNK-Osaka_Univ-OUF00189
RECORD_TITLE: DL-Homocysteic acid; GC-EI-TOF; MS; n TMS; RT:713.470 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$NAME: DL-Homocysteic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C4H9NO5S
CH$EXACT_MASS: 183.02014
CH$SMILES: NC(CCS(O)(=O)=O)C(O)=O
CH$IUPAC: InChI=1S/C4H9NO5S/c5-3(4(6)7)1-2-11(8,9)10/h3H,1-2,5H2,(H,6,7)(H,8,9,10)
CH$LINK: CAS
504-33-6
CH$LINK: CHEBI
420562
CH$LINK: CHEMSPIDER
83163
CH$LINK: PUBCHEM
CID:92117
CH$LINK: INCHIKEY
VBOQYPQEPHKASR-UHFFFAOYSA-N
AC$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 1854.042
AC$CHROMATOGRAPHY: RETENTION_TIME 713.470 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)
PK$SPLASH: splash10-004i-0920000000-02717bd5641c2b799885
PK$NUM_PEAK: 109
PK$PEAK: m/z int. rel.int.
85 11 11
86 14 14
87 6 6
88 3 3
89 3 3
92 2 2
93 7 7
94 1 1
95 2 2
96 3 3
97 1 1
98 13 13
99 5 5
100 59 59
101 11 11
102 9 9
103 15 15
104 1 1
105 3 3
110 1 1
112 18 18
113 4 4
114 34 34
115 12 12
116 5 5
117 14 14
118 2 2
119 5 5
122 1 1
123 2 2
126 7 7
127 2 2
128 999 999
129 143 143
130 95 95
131 31 31
132 21 21
133 48 48
134 9 9
135 5 5
137 1 1
139 1 1
140 2 2
141 1 1
142 1 1
144 5 5
145 1 1
146 2 2
147 120 120
148 21 21
149 35 35
150 4 4
151 2 2
152 1 1
153 1 1
156 12 12
157 3 3
158 7 7
159 2 2
160 2 2
161 1 1
163 1 1
165 2 2
172 2 2
173 4 4
174 3 3
175 1 1
177 1 1
186 1 1
188 1 1
194 1 1
202 137 137
203 33 33
204 15 15
205 2 2
206 1 1
210 2 2
211 8 8
212 1 1
213 1 1
214 2 2
216 1 1
218 23 23
219 6 6
220 2 2
221 1 1
226 1 1
228 1 1
229 2 2
230 3 3
232 1 1
246 1 1
266 2 2
281 2 2
282 178 178
283 69 69
284 32 32
285 8 8
286 2 2
294 7 7
295 2 2
296 1 1
356 5 5
357 4 4
358 1 1
384 3 3
385 2 2
386 1 1
399 1 1
//