MassBank Record: MSBNK-Osaka_Univ-OUF00146
ACCESSION: MSBNK-Osaka_Univ-OUF00146
RECORD_TITLE: Cyanine; GC-EI-TOF; MS; n TMS; RT:1062.193 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$NAME: Cyanine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C29H35N2+
CH$EXACT_MASS: 411.28002
CH$SMILES: c(c14)cccc1c(cc[n+1]4CCC(C)C)C=C(C=3)c(c2)c(N(C3)CCC(C)C)ccc2
CH$IUPAC: InChI=1S/C29H35N2/c1-22(2)13-17-30-19-15-24(26-9-5-7-11-28(26)30)21-25-16-20-31(18-14-23(3)4)29-12-8-6-10-27(25)29/h5-12,15-16,19-23H,13-14,17-18H2,1-4H3/q+1
CH$LINK: CAS
67879-79-2
CH$LINK: CHEMSPIDER
61530
CH$LINK: PUBCHEM
CID:68228
CH$LINK: INCHIKEY
OPYVFVSPWOXGSM-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$CHROMATOGRAPHY: RETENTION_INDEX 2902.427
AC$CHROMATOGRAPHY: RETENTION_TIME 1062.193 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)
PK$SPLASH: splash10-0a4i-0329000000-a67d462cbc20743023f8
PK$NUM_PEAK: 244
PK$PEAK: m/z int. rel.int.
85 6 6
86 2 2
87 3 3
88 2 2
89 71 71
90 10 10
91 31 31
92 1 1
93 4 4
95 3 3
96 2 2
97 7 7
99 11 11
100 2 2
101 1 1
102 4 4
103 23 23
104 5 5
105 17 17
106 4 4
107 7 7
109 3 3
110 1 1
111 4 4
112 5 5
113 1 1
114 3 3
115 13 13
116 6 6
117 20 20
118 2 2
119 21 21
120 1 1
121 8 8
122 1 1
124 1 1
126 1 1
127 2 2
129 2 2
130 2 2
131 17 17
132 1 1
133 78 78
134 9 9
135 17 17
136 1 1
137 5 5
138 1 1
139 1 1
143 5 5
144 1 1
145 5 5
147 112 112
148 17 17
149 31 31
150 5 5
151 3 3
153 2 2
157 2 2
158 3 3
159 3 3
160 1 1
161 28 28
162 4 4
163 6 6
164 1 1
165 10 10
166 3 3
167 7 7
168 1 1
169 1 1
170 2 2
171 4 4
172 2 2
174 2 2
175 3 3
176 30 30
177 22 22
178 6 6
179 16 16
180 2 2
181 4 4
182 1 1
183 1 1
185 2 2
186 2 2
188 1 1
189 2 2
190 2 2
191 39 39
192 17 17
193 35 35
194 5 5
195 5 5
196 1 1
198 1 1
200 2 2
204 1 1
205 7 7
206 2 2
207 20 20
208 3 3
209 3 3
210 1 1
211 1 1
213 2 2
214 2 2
215 3 3
216 2 2
217 1 1
220 3 3
221 8 8
222 1 1
223 8 8
225 2 2
226 5 5
229 2 2
233 4 4
234 4 4
235 7 7
236 3 3
237 5 5
238 6 6
239 14 14
240 6 6
241 3 3
242 1 1
243 1 1
246 1 1
247 1 1
248 1 1
249 19 19
250 6 6
251 23 23
252 6 6
253 24 24
254 11 11
255 5 5
256 2 2
258 1 1
261 2 2
262 4 4
263 8 8
264 89 89
265 66 66
266 24 24
267 58 58
268 13 13
269 4 4
271 1 1
272 1 1
279 44 44
280 13 13
281 26 26
282 14 14
283 10 10
284 4 4
288 2 2
290 1 1
291 1 1
293 4 4
294 1 1
295 1 1
296 1 1
298 1 1
299 2 2
303 1 1
305 2 2
306 2 2
308 2 2
309 5 5
310 5 5
311 3 3
312 2 2
313 3 3
314 3 3
319 1 1
320 7 7
321 5 5
322 1 1
323 5 5
324 4 4
325 10 10
326 4 4
327 3 3
328 3 3
329 3 3
330 1 1
331 2 2
333 1 1
336 1 1
337 8 8
338 12 12
339 59 59
340 37 37
341 18 18
342 8 8
343 2 2
346 3 3
347 5 5
348 2 2
350 3 3
352 6 6
353 52 52
354 99 99
355 999 999
356 429 429
357 190 190
358 63 63
359 14 14
360 2 2
361 1 1
363 1 1
364 1 1
369 1 1
370 2 2
371 6 6
372 3 3
373 2 2
374 1 1
382 4 4
383 6 6
384 3 3
385 2 2
392 1 1
393 1 1
402 1 1
405 1 1
406 1 1
415 3 3
417 2 2
419 1 1
420 1 1
427 1 1
429 1 1
430 1 1
434 1 1
438 1 1
446 1 1
458 1 1
461 1 1
463 3 3
467 1 1
494 1 1
//
