ACCESSION: MSBNK-Osaka_Univ-OUF00323
RECORD_TITLE: L-Saccharopine; GC-EI-TOF; MS; n TMS; RT:927.031 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$NAME: L-Saccharopine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₁₁H₂₀N₂O₆
CH$EXACT_MASS: 276.13214
CH$SMILES: OC(=O)CCC(NCCCCC(N)C(O)=O)C(O)=O
CH$IUPAC: InChI=1S/C11H20N2O6/c12-7(10(16)17)3-1-2-6-13-8(11(18)19)4-5-9(14)15/h7-8,13H,1-6,12H2,(H,14,15)(H,16,17)(H,18,19)/t7-,8-/m0/s1
CH$LINK: CAS 997-68-2
CH$LINK: CHEBI 16927
CH$LINK: CHEMSPIDER 141086
CH$LINK: KEGG C00449
CH$LINK: PUBCHEM CID:160556
CH$LINK: INCHIKEY ZDGJAHTZVHVLOT-YUMQZZPRSA-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$CHROMATOGRAPHY: RETENTION_INDEX 2442.662
AC$CHROMATOGRAPHY: RETENTION_TIME 927.031 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)

PK$SPLASH: splash10-0a4i-0923000000-1964addb7be546c2a45a
PK$NUM_PEAK: 272
PK$PEAK: m/z int. rel.int.
  85 111 111
  86 59 59
  87 8 8
  88 6 6
  89 13 13
  90 12 12
  92 33 33
  93 11 11
  94 106 106
  95 16 16
  96 77 77
  97 41 41
  98 109 109
  99 27 27
  100 289 289
  101 68 68
  102 70 70
  103 130 130
  104 25 25
  105 18 18
  108 21 21
  109 12 12
  110 52 52
  111 24 24
  112 53 53
  113 17 17
  114 84 84
  115 126 126
  116 41 41
  117 78 78
  118 68 68
  119 10 10
  120 80 80
  121 15 15
  122 195 195
  123 16 16
  124 51 51
  125 10 10
  126 30 30
  127 23 23
  128 291 291
  129 81 81
  130 75 75
  131 60 60
  132 205 205
  133 174 174
  134 44 44
  135 15 15
  136 13 13
  137 15 15
  138 49 49
  139 13 13
  140 96 96
  141 36 36
  142 137 137
  143 24 24
  144 35 35
  145 6 6
  146 12 12
  147 419 419
  148 94 94
  149 143 143
  150 51 51
  151 25 25
  152 18 18
  154 123 123
  155 282 282
  156 999 999
  157 175 175
  158 86 86
  159 33 33
  160 8 8
  161 14 14
  162 13 13
  163 1 1
  165 9 9
  166 24 24
  167 45 45
  168 285 285
  169 46 46
  170 99 99
  171 54 54
  172 53 53
  173 19 19
  174 49 49
  175 10 10
  177 28 28
  180 5 5
  181 5 5
  182 13 13
  184 86 86
  185 28 28
  186 40 40
  187 18 18
  188 7 7
  189 8 8
  190 4 4
  191 9 9
  192 24 24
  193 4 4
  194 1 1
  195 22 22
  198 24 24
  199 12 12
  200 28 28
  203 12 12
  205 5 5
  208 1 1
  209 7 7
  211 12 12
  212 10 10
  213 9 9
  214 19 19
  215 7 7
  216 3 3
  217 8 8
  218 94 94
  219 15 15
  222 39 39
  223 9 9
  224 16 16
  225 9 9
  227 1 1
  228 8 8
  229 1 1
  230 30 30
  236 9 9
  237 16 16
  238 6 6
  239 16 16
  240 417 417
  241 156 156
  242 44 44
  243 16 16
  245 12 12
  246 1 1
  248 11 11
  250 7 7
  251 6 6
  253 26 26
  254 15 15
  256 7 7
  257 3 3
  258 9 9
  259 10 10
  260 12 12
  261 3 3
  263 6 6
  265 10 10
  267 257 257
  268 96 96
  269 27 27
  270 10 10
  272 4 4
  273 2 2
  274 274 274
  275 110 110
  276 34 34
  277 19 19
  279 18 18
  280 14 14
  281 3 3
  284 5 5
  286 10 10
  288 4 4
  292 5 5
  298 3 3
  299 7 7
  300 4 4
  301 1 1
  304 13 13
  305 6 6
  307 10 10
  309 6 6
  312 15 15
  313 13 13
  314 68 68
  315 48 48
  316 37 37
  317 14 14
  318 4 4
  328 6 6
  331 21 21
  332 6 6
  334 14 14
  335 8 8
  336 1 1
  337 1 1
  341 21 21
  342 10 10
  344 5 5
  346 2 2
  348 28 28
  349 19 19
  350 6 6
  351 1 1
  354 1 1
  356 74 74
  357 936 936
  358 611 611
  359 219 219
  360 59 59
  361 19 19
  362 12 12
  363 3 3
  364 9 9
  367 5 5
  368 1 1
  369 24 24
  370 12 12
  372 13 13
  373 7 7
  375 7 7
  377 10 10
  378 1 1
  379 10 10
  380 5 5
  387 5 5
  389 5 5
  391 2 2
  393 3 3
  395 4 4
  398 5 5
  406 1 1
  411 9 9
  413 11 11
  416 4 4
  417 2 2
  420 3 3
  421 7 7
  422 4 4
  425 2 2
  429 6 6
  430 7 7
  431 20 20
  432 19 19
  433 1 1
  437 1 1
  438 9 9
  439 9 9
  443 9 9
  444 4 4
  446 1 1
  449 9 9
  450 5 5
  451 8 8
  453 9 9
  455 3 3
  456 12 12
  457 5 5
  459 38 38
  460 7 7
  461 15 15
  462 4 4
  463 13 13
  464 3 3
  465 13 13
  467 6 6
  469 3 3
  470 10 10
  473 15 15
  474 4 4
  475 16 16
  480 6 6
  481 9 9
  482 1 1
  485 2 2
  489 1 1
  493 7 7
  494 3 3
  495 7 7
  497 2 2
//