MassBank Record: MSBNK-Kazusa-KZ000241
ACCESSION: MSBNK-Kazusa-KZ000241
RECORD_TITLE: L-Valine; GC-EI-TOF; MS; 2 TMS; BP:144
DATE: 2016.01.19 (Created 2009.03.11, modified 2011.05.06)
AUTHORS: Ara T, Morishita Y, Shibata D, Kazusa DNA Research Institute
LICENSE: CC BY-SA
COMMENT: MassBase peak ID: MDGC1_01584_P000072
CH$NAME: L-Valine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C5H11NO2
CH$EXACT_MASS: 117.07898
CH$SMILES: CC(C)[C@H](N)C(O)=O
CH$IUPAC: InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1
CH$LINK: CAS
72-18-4
CH$LINK: KEGG
C00183
CH$LINK: INCHIKEY
KZSNJWFQEVHDMF-BYPYZUCNSA-N
CH$LINK: COMPTOX
DTXSID40883233
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$CHROMATOGRAPHY: COLUMN_NAME DB-17MS
AC$CHROMATOGRAPHY: RETENTION_INDEX 1239.3
AC$CHROMATOGRAPHY: RETENTION_TIME 523.063 sec
MS$FOCUSED_ION: BASE_PEAK 144
MS$FOCUSED_ION: DERIVATIVE_TYPE 2 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-0006-0920000000-7892bb9d4d9afcc23410
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
82 19 19
83 15 15
84 19 19
85 20 20
86 40 40
87 12 12
88 5 5
89 1 1
90 1 1
91 1 1
92 1 1
93 2 2
94 1 1
95 1 1
96 4 4
97 2 2
98 17 17
99 8 8
100 231 231
101 39 39
102 22 22
103 65 65
104 5 5
105 7 7
107 1 1
108 1 1
109 1 1
110 5 5
111 2 2
112 13 13
113 6 6
114 33 33
115 18 18
116 6 6
117 22 22
118 6 6
119 7 7
120 1 1
126 3 3
128 38 38
129 26 26
130 27 27
131 27 27
132 36 36
133 46 46
134 6 6
135 2 2
142 3 3
143 5 5
144 999 999
145 132 132
146 53 53
147 308 308
148 37 37
149 21 21
150 4 4
156 49 49
157 8 8
158 11 11
159 9 9
160 13 13
161 3 3
162 1 1
163 10 10
164 2 2
172 3 3
174 10 10
175 2 2
176 1 1
186 1 1
189 1 1
190 1 1
202 1 1
203 10 10
204 2 2
218 374 374
219 80 80
220 37 37
221 3 3
222 1 1
228 1 1
231 1 1
246 25 25
247 4 4
248 2 2
//
system version 2.2.6-SNAPSHOT