MassBank Record: MSBNK-Osaka_Univ-OUF00319
ACCESSION: MSBNK-Osaka_Univ-OUF00319
RECORD_TITLE: L-Ornithine; GC-EI-TOF; MS; n TMS; RT:693.694 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$NAME: L-(+)-Ornithine
CH$NAME: L-Ornithine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C5H12N2O2
CH$EXACT_MASS: 132.08988
CH$SMILES: NCCC[C@H](N)C(O)=O
CH$IUPAC: InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1
CH$LINK: CAS
70-26-8
CH$LINK: CHEBI
15729
CH$LINK: CHEMSPIDER
6026
CH$LINK: KEGG
C00077
CH$LINK: PUBCHEM
CID:6262
CH$LINK: INCHIKEY
AHLPHDHHMVZTML-BYPYZUCNSA-N
CH$LINK: COMPTOX
DTXSID00883219
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$CHROMATOGRAPHY: RETENTION_INDEX 1806.388
AC$CHROMATOGRAPHY: RETENTION_TIME 693.694 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)
PK$SPLASH: splash10-0006-0910000000-8aaa0faabf1429b90611
PK$NUM_PEAK: 152
PK$PEAK: m/z int. rel.int.
85 13 13
86 166 166
87 22 22
88 10 10
89 4 4
90 8 8
91 1 1
92 1 1
93 1 1
94 1 1
95 2 2
96 6 6
97 6 6
98 17 17
99 16 16
100 139 139
101 25 25
102 69 69
103 24 24
104 5 5
105 3 3
110 11 11
111 2 2
112 26 26
113 13 13
114 39 39
115 29 29
116 20 20
117 25 25
118 7 7
119 6 6
120 1 1
124 4 4
125 2 2
126 24 24
127 18 18
128 64 64
129 20 20
130 71 71
131 37 37
132 35 35
133 38 38
134 8 8
135 3 3
136 1 1
138 1 1
139 2 2
140 14 14
141 14 14
142 999 999
143 141 141
144 59 59
145 9 9
146 52 52
147 136 136
148 27 27
149 13 13
150 2 2
151 1 1
152 8 8
153 5 5
154 8 8
155 3 3
156 5 5
157 2 2
158 8 8
159 6 6
160 13 13
161 6 6
162 4 4
163 1 1
167 1 1
168 4 4
169 11 11
170 8 8
171 4 4
172 44 44
173 10 10
174 327 327
175 63 63
176 36 36
177 5 5
178 1 1
182 1 1
184 1 1
185 1 1
186 18 18
187 14 14
188 11 11
189 17 17
190 6 6
191 8 8
192 2 2
198 3 3
199 2 2
200 67 67
201 16 16
202 12 12
203 8 8
204 16 16
205 4 4
206 2 2
212 1 1
213 2 2
214 35 35
215 12 12
216 40 40
217 15 15
218 20 20
219 5 5
220 6 6
221 3 3
225 1 1
226 2 2
227 1 1
228 1 1
229 2 2
230 3 3
231 3 3
232 4 4
233 1 1
241 6 6
242 5 5
243 3 3
244 7 7
245 1 1
246 2 2
258 23 23
259 23 23
260 7 7
261 2 2
262 1 1
287 2 2
288 1 1
289 1 1
303 5 5
304 1 1
305 1 1
315 5 5
316 3 3
317 1 1
330 7 7
331 4 4
332 2 2
403 1 1
405 2 2
406 1 1
419 1 1
420 15 15
421 9 9
422 5 5
423 1 1
//
system version 2.2.8-SNAPSHOT