MassBank Record: PR010070



 L-Valine; GC-EI-TOF; MS; 2 TMS; BP:73 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PR010070
RECORD_TITLE: L-Valine; GC-EI-TOF; MS; 2 TMS; BP:73
DATE: 2016.01.19 (Created 2006.12.21, modified 2011.05.06)
AUTHORS: Kusano M, Fukushima A, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: L-Valine CH$NAME: 2-Amino-3-methylbutyric acid 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$LINK: CHEBI 16414 CH$LINK: CHEMPDB VAL CH$LINK: KEGG C00183 CH$LINK: NIKKAJI J9.179K CH$LINK: PUBCHEM 3483
AC$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: RETENTION_INDEX 1208.3 AC$CHROMATOGRAPHY: RETENTION_TIME 285.883 sec
MS$FOCUSED_ION: BASE_PEAK 73 MS$FOCUSED_ION: DERIVATIVE_FORM C11H27NO2Si2 MS$FOCUSED_ION: DERIVATIVE_MASS 261.15803 MS$FOCUSED_ION: DERIVATIVE_TYPE 2 TMS MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-00dl-8910000000-78e8ee971ad7298c23cd PK$NUM_PEAK: 78 PK$PEAK: m/z int. rel.int. 60 20 20 61 16 16 62 1 1 66 7 7 67 2 2 69 2 2 70 19 19 71 8 8 72 45 45 73 999 999 74 100 100 75 79 79 76 7 7 77 11 11 80 1 1 81 1 1 82 7 7 83 4 4 84 6 6 85 7 7 86 16 16 87 5 5 88 2 2 89 2 2 90 1 1 96 2 2 97 1 1 98 6 6 99 4 4 100 118 118 101 20 20 102 10 10 103 21 21 104 2 2 105 2 2 110 2 2 112 6 6 113 3 3 114 15 15 115 8 8 116 3 3 117 11 11 118 3 3 119 4 4 126 1 1 128 19 19 129 12 12 130 9 9 131 13 13 132 17 17 133 23 23 134 4 4 135 2 2 142 5 5 143 4 4 144 820 820 145 122 122 146 45 45 147 121 121 148 21 21 149 12 12 150 1 1 156 17 17 157 3 3 158 2 2 159 2 2 160 2 2 161 1 1 163 3 3 172 1 1 174 2 2 203 4 4 218 144 144 219 35 35 220 15 15 221 2 2 246 8 8 247 1 1 //