ACCESSION: MSBNK-Osaka_Univ-OUF00141
RECORD_TITLE: L-Citrulline; GC-EI-TOF; MS; n TMS; RT:697.043 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$NAME: L-Citrulline
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₆H₁₃N₃O₃
CH$EXACT_MASS: 175.09569
CH$SMILES: NC(=O)NCCC[C@H](N)C(O)=O
CH$IUPAC: InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1
CH$LINK: CAS 372-75-8
CH$LINK: CHEBI 16349
CH$LINK: CHEMSPIDER 9367
CH$LINK: COMPTOX DTXSID80883373
CH$LINK: INCHIKEY RHGKLRLOHDJJDR-BYPYZUCNSA-N
CH$LINK: KEGG C00327
CH$LINK: PUBCHEM CID:9750

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$CHROMATOGRAPHY: RETENTION_INDEX 1814.458
AC$CHROMATOGRAPHY: RETENTION_TIME 697.043 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0a4i-0920000000-2d92b63cd5d9648023b8
PK$NUM_PEAK: 207
PK$PEAK: m/z int. rel.int.
  85 73 73
  86 54 54
  87 16 16
  88 18 18
  90 25 25
  92 5 5
  94 5 5
  95 2 2
  96 16 16
  97 17 17
  98 48 48
  99 163 163
  100 181 181
  101 44 44
  102 20 20
  103 51 51
  104 4 4
  111 10 10
  112 23 23
  113 32 32
  114 50 50
  115 106 106
  116 40 40
  117 22 22
  118 11 11
  119 12 12
  120 2 2
  121 10 10
  122 19 19
  124 1 1
  125 31 31
  126 20 20
  127 77 77
  128 58 58
  129 44 44
  130 43 43
  131 60 60
  132 53 53
  133 65 65
  134 16 16
  136 7 7
  137 2 2
  139 27 27
  140 77 77
  141 202 202
  142 398 398
  143 90 90
  144 20 20
  146 4 4
  147 134 134
  148 44 44
  149 17 17
  152 9 9
  153 12 12
  154 34 34
  155 68 68
  156 62 62
  157 999 999
  158 164 164
  159 83 83
  160 17 17
  166 10 10
  167 21 21
  168 35 35
  169 16 16
  170 22 22
  171 65 65
  172 89 89
  173 21 21
  174 16 16
  175 2 2
  176 1 1
  177 7 7
  180 2 2
  181 8 8
  182 15 15
  183 2 2
  184 23 23
  185 9 9
  186 14 14
  187 34 34
  188 17 17
  189 4 4
  190 4 4
  194 2 2
  197 15 15
  198 6 6
  200 3 3
  201 1 1
  202 15 15
  203 6 6
  204 6 6
  206 1 1
  210 10 10
  214 8 8
  215 21 21
  216 43 43
  217 7 7
  218 46 46
  219 14 14
  222 1 1
  226 5 5
  230 15 15
  231 7 7
  232 9 9
  239 5 5
  240 21 21
  241 10 10
  242 10 10
  244 43 43
  245 24 24
  246 12 12
  249 4 4
  250 6 6
  252 5 5
  256 355 355
  257 98 98
  258 44 44
  259 1 1
  261 5 5
  262 12 12
  263 1 1
  266 1 1
  268 4 4
  269 17 17
  273 8 8
  275 2 2
  277 8 8
  281 3 3
  283 8 8
  285 2 2
  292 5 5
  296 2 2
  300 3 3
  301 8 8
  306 5 5
  307 5 5
  312 6 6
  313 3 3
  315 2 2
  317 4 4
  318 5 5
  319 3 3
  320 3 3
  322 7 7
  324 4 4
  327 5 5
  328 3 3
  330 16 16
  332 10 10
  336 3 3
  341 8 8
  343 3 3
  345 3 3
  349 1 1
  353 3 3
  355 1 1
  357 3 3
  358 14 14
  363 1 1
  366 7 7
  370 6 6
  373 11 11
  376 8 8
  377 1 1
  379 2 2
  381 5 5
  383 5 5
  384 6 6
  391 6 6
  392 1 1
  393 5 5
  395 4 4
  399 5 5
  403 2 2
  408 5 5
  410 5 5
  411 5 5
  414 9 9
  416 7 7
  417 19 19
  420 4 4
  422 1 1
  427 2 2
  428 3 3
  429 7 7
  433 14 14
  437 3 3
  441 3 3
  443 4 4
  446 3 3
  448 5 5
  450 2 2
  451 7 7
  453 1 1
  464 5 5
  470 1 1
  471 10 10
  474 6 6
  475 6 6
  480 4 4
  482 1 1
  491 5 5
  492 2 2
  493 1 1
  498 2 2
  499 5 5
//