MassBank Record: MSBNK-Kazusa-KZ000240
ACCESSION: MSBNK-Kazusa-KZ000240
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_P000071
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 1238.9
AC$CHROMATOGRAPHY: RETENTION_TIME 522.763 sec
MS$FOCUSED_ION: BASE_PEAK 144
MS$FOCUSED_ION: DERIVATIVE_TYPE 2 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-0006-0910000000-23bfcf2795f71f458bda
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
82 12 12
83 9 9
84 16 16
85 13 13
86 31 31
87 11 11
88 6 6
89 4 4
90 1 1
96 4 4
97 3 3
98 10 10
99 8 8
100 162 162
101 33 33
102 18 18
103 31 31
104 4 4
105 5 5
106 1 1
108 1 1
110 2 2
111 1 1
112 11 11
113 5 5
114 23 23
115 12 12
116 5 5
117 15 15
118 5 5
119 6 6
120 1 1
121 1 1
126 1 1
128 26 26
129 15 15
130 15 15
131 18 18
132 25 25
133 31 31
134 6 6
135 3 3
142 11 11
143 6 6
144 999 999
145 188 188
146 80 80
147 245 245
148 48 48
149 28 28
150 2 2
151 1 1
156 28 28
157 7 7
158 5 5
159 7 7
160 7 7
161 2 2
163 5 5
172 2 2
174 6 6
175 2 2
202 1 1
203 6 6
204 1 1
218 204 204
219 56 56
220 30 30
221 6 6
222 1 1
230 1 1
246 10 10
247 3 3
248 1 1
//
system version 2.2.6-SNAPSHOT