MassBank Record: MSBNK-Osaka_Univ-OUF00312
ACCESSION: MSBNK-Osaka_Univ-OUF00312
RECORD_TITLE: L-Isoleucine; GC-EI-TOF; MS; n TMS; RT:435.894 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$NAME: L-Isoleucine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C6H13NO2
CH$EXACT_MASS: 131.09463
CH$SMILES: CC[C@H](C)[C@H](N)C(O)=O
CH$IUPAC: InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1
CH$LINK: CAS
73-32-5
CH$LINK: CHEBI
17191 32604 32605
CH$LINK: CHEMSPIDER
6067
CH$LINK: KEGG
C00407 D00065
CH$LINK: PUBCHEM
CID:6306
CH$LINK: INCHIKEY
AGPKZVBTJJNPAG-WHFBIAKZSA-N
CH$LINK: COMPTOX
DTXSID1047441
AC$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 1284.694
AC$CHROMATOGRAPHY: RETENTION_TIME 435.894 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)
PK$SPLASH: splash10-0a4i-0910000000-742e44c426c0d6c2a9ac
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
85 13 13
86 99 99
87 13 13
88 5 5
89 3 3
90 10 10
91 1 1
92 1 1
94 1 1
95 1 1
96 7 7
97 6 6
98 13 13
99 10 10
100 165 165
101 25 25
102 48 48
103 31 31
104 5 5
105 6 6
110 2 2
111 1 1
112 7 7
113 4 4
114 24 24
115 13 13
116 10 10
117 8 8
118 5 5
119 7 7
120 1 1
124 1 1
126 3 3
127 2 2
128 26 26
129 18 18
130 18 18
131 22 22
132 32 32
133 41 41
134 9 9
135 3 3
142 22 22
143 14 14
144 7 7
145 2 2
146 9 9
147 150 150
148 25 25
149 16 16
150 2 2
156 7 7
157 5 5
158 999 999
159 151 151
160 51 51
161 7 7
162 1 1
163 5 5
170 19 19
171 4 4
172 2 2
173 1 1
174 6 6
175 1 1
176 1 1
188 2 2
202 1 1
203 9 9
204 1 1
216 2 2
218 162 162
219 30 30
220 14 14
221 1 1
232 40 40
233 13 13
234 5 5
235 1 1
260 9 9
261 2 2
//
system version 2.2.8-SNAPSHOT