MassBank Record: MSBNK-Osaka_Univ-OUF01003
ACCESSION: MSBNK-Osaka_Univ-OUF01003
RECORD_TITLE: L-Leucine; GC-EI-QQ; MS; 2 TBDMS; RT:639.66 sec
DATE: 2016.01.19 (Created 2013.05.09)
AUTHORS: Dempo Y, Bamba T, Fukusaki E, engineering department, Osaka Univ.
LICENSE: CC BY-SA
COPYRIGHT: Funkusaki Lab. in Osaka Univ.
COMMENT: The chemical compound was chemically modified with tert-butyldimethylsilyl-choloride (TBMSC) 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$NAME: L-Leucine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C6H13NO2
CH$EXACT_MASS: 131.09463
CH$SMILES: CC(C)C[C@H](N)C(O)=O
CH$IUPAC: InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1
CH$LINK: CAS
61-90-5
CH$LINK: CHEBI
15603
CH$LINK: KEGG
C00123
CH$LINK: KNAPSACK
C00001377
CH$LINK: NIKKAJI
J1.167C
CH$LINK: PUBCHEM 3423
CH$LINK: INCHIKEY
ROHFNLRQFUQHCH-YFKPBYRVSA-N
CH$LINK: COMPTOX
DTXSID9023203
AC$INSTRUMENT: Agilent 7000B QqQMS, Agilent; Agilent 7893A series GC system, Agilent Technologies
AC$INSTRUMENT_TYPE: GC-EI-QQ
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$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 50-600
AC$CHROMATOGRAPHY: COLUMN_NAME CP-SIL 8 CB LOW BLEED/MS
AC$CHROMATOGRAPHY: FLOW_RATE HELIUM 1 ml/min
AC$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 1680.915
AC$CHROMATOGRAPHY: RETENTION_TIME 639.66 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$FOCUSED_ION: DERIVATIVE_FORM C18H41NO2Si2
MS$FOCUSED_ION: DERIVATIVE_MASS 359.26758
MS$FOCUSED_ION: DERIVATIVE_TYPE 2 TBDMS
MS$DATA_PROCESSING: WHOLE MassHunter (Agilent)
PK$SPLASH: splash10-0udi-1391000000-5183562a14017e557e33
PK$NUM_PEAK: 104
PK$PEAK: m/z int. rel.int.
55 2 2
56 2 2
57 6 6
58 3 3
59 18 18
60 2 2
61 2 2
69 2 2
73 215 215
74 22 22
75 24 24
76 2 2
77 2 2
79 1 1
84 2 2
85 4 4
86 6 6
87 2 2
88 5 5
96 2 2
97 1 1
98 1 1
99 7 7
100 12 12
101 5 5
102 2 2
103 25 25
104 3 3
105 5 5
112 2 2
113 2 2
114 2 2
115 12 12
116 2 2
117 7 7
118 3 3
119 4 4
126 2 2
128 24 24
129 10 10
130 9 9
131 6 6
132 15 15
133 38 38
134 7 7
135 4 4
142 20 20
143 6 6
144 8 8
145 9 9
147 192 192
148 32 32
149 19 19
150 2 2
156 1 1
157 2 2
158 2 2
159 4 4
160 10 10
161 3 3
162 2 2
170 18 18
171 4 4
172 3 3
173 3 3
174 7 7
175 2 2
184 9 9
185 2 2
186 2 2
188 3 3
189 13 13
190 3 3
191 1 1
198 5 5
200 999 999
201 174 174
202 52 52
203 7 7
212 2 2
216 4 4
217 1 1
218 3 3
219 1 1
228 1 1
231 1 1
244 1 1
245 2 2
246 2 2
258 2 2
260 1 1
274 200 200
275 50 50
276 19 19
277 3 3
302 194 194
303 51 51
304 21 21
305 4 4
316 6 6
317 2 2
344 9 9
345 2 2
346 1 1
//
system version 2.2.8-SNAPSHOT