ACCESSION: MSBNK-Osaka_Univ-OUF00137
RECORD_TITLE: Ciliatine; GC-EI-TOF; MS; n TMS; RT:661.621 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$NAME: Ciliatine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₂H₈NO₃P
CH$EXACT_MASS: 125.02418
CH$SMILES: NCCP(O)(O)=O
CH$IUPAC: InChI=1S/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6)
CH$LINK: CAS 2041-14-7
CH$LINK: CHEBI 15573
CH$LINK: CHEMSPIDER 332
CH$LINK: KEGG C03557
CH$LINK: PUBCHEM CID:339
CH$LINK: INCHIKEY QQVDJLLNRSOCEL-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID10174362

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$CHROMATOGRAPHY: RETENTION_INDEX 1732.518
AC$CHROMATOGRAPHY: RETENTION_TIME 661.621 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0002-0925000000-33d0962b998ca015cc0f
PK$NUM_PEAK: 250
PK$PEAK: m/z int. rel.int.
  85 28 28
  86 281 281
  87 49 49
  88 22 22
  89 22 22
  90 5 5
  91 15 15
  92 4 4
  93 4 4
  95 1 1
  96 9 9
  97 6 6
  98 13 13
  99 14 14
  100 217 217
  101 38 38
  102 34 34
  103 45 45
  104 12 12
  105 31 31
  106 5 5
  107 17 17
  108 1 1
  109 3 3
  110 1 1
  112 4 4
  113 28 28
  114 185 185
  115 95 95
  116 52 52
  117 55 55
  118 16 16
  119 61 61
  120 11 11
  121 62 62
  122 6 6
  123 5 5
  125 2 2
  126 3 3
  127 1 1
  128 3 3
  129 18 18
  130 280 280
  131 134 134
  132 72 72
  133 236 236
  134 54 54
  135 261 261
  136 37 37
  137 29 29
  138 3 3
  139 2 2
  140 1 1
  141 2 2
  142 6 6
  143 6 6
  144 7 7
  145 11 11
  146 122 122
  147 242 242
  148 49 49
  149 43 43
  150 7 7
  151 30 30
  152 4 4
  153 3 3
  154 1 1
  156 10 10
  157 3 3
  158 17 17
  159 5 5
  160 17 17
  161 6 6
  162 6 6
  163 15 15
  164 5 5
  165 23 23
  166 6 6
  167 8 8
  168 2 2
  170 5 5
  171 3 3
  172 324 324
  173 72 72
  174 555 555
  175 112 112
  176 52 52
  177 35 35
  178 16 16
  179 26 26
  180 9 9
  181 47 47
  182 15 15
  183 5 5
  184 2 2
  185 1 1
  186 3 3
  187 11 11
  188 28 28
  189 25 25
  190 19 19
  191 81 81
  192 68 68
  193 72 72
  194 30 30
  195 71 71
  196 20 20
  197 8 8
  198 2 2
  200 1 1
  201 1 1
  202 2 2
  203 4 4
  204 8 8
  205 14 14
  206 13 13
  207 145 145
  208 59 59
  209 165 165
  210 45 45
  211 43 43
  212 8 8
  213 2 2
  216 2 2
  218 2 2
  219 2 2
  220 4 4
  221 9 9
  222 8 8
  223 9 9
  224 12 12
  225 95 95
  226 27 27
  227 10 10
  228 2 2
  234 4 4
  235 3 3
  236 19 19
  237 33 33
  238 11 11
  239 6 6
  240 3 3
  241 2 2
  242 1 1
  243 1 1
  244 1 1
  246 1 1
  247 1 1
  248 2 2
  249 2 2
  250 4 4
  251 5 5
  252 7 7
  253 5 5
  254 4 4
  255 3 3
  256 1 1
  257 1 1
  258 1 1
  260 1 1
  261 1 1
  262 1 1
  263 1 1
  264 3 3
  265 3 3
  266 23 23
  267 21 21
  268 11 11
  269 7 7
  270 3 3
  271 1 1
  272 1 1
  273 1 1
  274 1 1
  275 1 1
  276 1 1
  277 1 1
  278 2 2
  279 2 2
  280 3 3
  281 8 8
  282 34 34
  283 34 34
  284 22 22
  285 8 8
  286 3 3
  292 1 1
  293 1 1
  294 14 14
  295 8 8
  296 7 7
  297 80 80
  298 179 179
  299 93 93
  300 40 40
  301 13 13
  302 2 2
  303 1 1
  304 1 1
  307 1 1
  308 5 5
  309 10 10
  310 137 137
  311 78 78
  312 82 82
  313 52 52
  314 22 22
  315 8 8
  316 1 1
  323 1 1
  324 7 7
  325 15 15
  326 16 16
  327 7 7
  328 2 2
  329 1 1
  337 1 1
  338 1 1
  339 8 8
  340 90 90
  341 58 58
  342 24 24
  343 7 7
  344 1 1
  345 1 1
  353 1 1
  354 1 1
  356 1 1
  359 1 1
  367 1 1
  368 4 4
  369 4 4
  370 2 2
  371 1 1
  373 1 1
  382 9 9
  383 8 8
  384 4 4
  385 1 1
  395 2 2
  396 21 21
  397 107 107
  398 999 999
  399 669 669
  400 318 318
  401 119 119
  402 34 34
  403 7 7
  412 2 2
  413 2 2
//