MassBank Record: OUF00146



 Cyanine; GC-EI-TOF; MS; n TMS; RT:1062.193 sec 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: OUF00146
RECORD_TITLE: Cyanine; GC-EI-TOF; MS; n TMS; RT:1062.193 sec
DATE: 2016.01.19 (2010.05.20, 2013.04.24)
AUTHORS: Tsujimoto Yengineering department, Osaka Univ., Tsugawa Hengineering department, Osaka Univ., Bamba Tengineering department, Osaka Univ., Fukusaki Eengineering department, Osaka Univ., 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 //