MassBank Record: MSBNK-Osaka_Univ-OUF00222
ACCESSION: MSBNK-Osaka_Univ-OUF00222
RECORD_TITLE: Elaidic acid; GC-EI-TOF; MS; n TMS; RT:853.930 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$NAME: Elaidic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C12H12
CH$EXACT_MASS: 156.09390
CH$SMILES: CCc(c1)c(c2)c(ccc2)cc1
CH$IUPAC: InChI=1S/C12H12/c1-2-10-7-5-8-11-6-3-4-9-12(10)11/h3-9H,2H2,1H3
CH$LINK: CAS
112-79-8
CH$LINK: CHEBI
262901
CH$LINK: CHEMSPIDER
13677
CH$LINK: PUBCHEM
CID:14315
CH$LINK: INCHIKEY
ZMXIYERNXPIYFR-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID10870852
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$CHROMATOGRAPHY: RETENTION_INDEX 2223.731
AC$CHROMATOGRAPHY: RETENTION_TIME 853.930 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)
PK$SPLASH: splash10-00mk-2900000000-419996efd4a5de369f8a
PK$NUM_PEAK: 189
PK$PEAK: m/z int. rel.int.
85 58 58
86 19 19
87 15 15
88 12 12
89 45 45
90 7 7
91 58 58
92 18 18
93 78 78
94 45 45
95 186 186
96 305 305
97 184 184
98 215 215
99 53 53
100 7 7
101 19 19
102 6 6
103 12 12
104 2 2
105 50 50
106 13 13
107 44 44
108 29 29
109 101 101
110 107 107
111 76 76
112 40 40
113 12 12
114 3 3
115 13 13
116 106 106
117 999 999
118 109 109
119 79 79
120 16 16
121 46 46
122 17 17
123 79 79
124 47 47
125 29 29
126 13 13
127 9 9
128 10 10
129 822 822
130 114 114
131 166 166
132 186 186
133 82 82
134 40 40
135 35 35
136 11 11
137 54 54
138 38 38
139 16 16
140 6 6
141 9 9
142 10 10
143 59 59
144 12 12
145 314 314
146 45 45
147 33 33
148 18 18
149 14 14
150 7 7
151 34 34
152 47 47
153 12 12
154 3 3
155 38 38
156 13 13
157 28 28
158 11 11
159 25 25
160 5 5
161 11 11
162 4 4
163 5 5
164 6 6
165 19 19
166 28 28
167 12 12
168 7 7
169 25 25
170 11 11
171 41 41
172 17 17
173 19 19
174 6 6
175 6 6
176 2 2
177 3 3
178 2 2
179 10 10
180 42 42
181 13 13
182 4 4
183 30 30
184 11 11
185 80 80
186 21 21
187 18 18
188 9 9
189 5 5
190 2 2
191 2 2
192 1 1
193 7 7
194 7 7
195 3 3
196 1 1
197 7 7
198 2 2
199 95 95
200 18 18
201 22 22
202 3 3
203 1 1
204 1 1
206 1 1
207 8 8
208 5 5
209 3 3
210 1 1
211 6 6
212 1 1
213 15 15
214 3 3
215 4 4
216 1 1
217 1 1
220 10 10
221 15 15
222 47 47
223 12 12
224 2 2
225 3 3
226 1 1
227 16 16
228 3 3
229 4 4
230 1 1
235 7 7
236 9 9
237 1 1
239 2 2
241 14 14
242 4 4
243 4 4
244 1 1
245 1 1
246 4 4
247 2 2
249 1 1
253 2 2
255 7 7
256 2 2
257 9 9
258 4 4
259 1 1
263 1 1
264 43 43
265 12 12
266 2 2
267 1 1
269 2 2
270 1 1
271 4 4
272 5 5
273 1 1
281 1 1
283 2 2
286 2 2
295 3 3
296 1 1
297 1 1
299 1 1
311 3 3
312 1 1
313 1 1
338 7 7
339 151 151
340 61 61
341 17 17
342 3 3
354 18 18
355 8 8
356 1 1
//
system version 2.2.8-SNAPSHOT