MassBank Record: KZ000241



 L-Valine; GC-EI-TOF; MS; 2 TMS; BP:144 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KZ000241
RECORD_TITLE: L-Valine; GC-EI-TOF; MS; 2 TMS; BP:144
DATE: 2016.01.19 (2009.03.11, 2011.05.06)
AUTHORS: Ara TKazusa DNA Research Institute, Morishita YKazusa DNA Research Institute, Shibata DKazusa DNA Research Institute, 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 //

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