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
//