MassBank Record: MSBNK-Osaka_Univ-OUF00141
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
//
system version 2.2.8-SNAPSHOT