MassBank Record: KZ000231



 L-Isoleucine; GC-EI-TOF; MS; 2 TMS; BP:158 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KZ000231
RECORD_TITLE: L-Isoleucine; GC-EI-TOF; MS; 2 TMS; BP:158
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_01566_P000095

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: KEGG C00407 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$CHROMATOGRAPHY: COLUMN_NAME DB-17MS AC$CHROMATOGRAPHY: RETENTION_INDEX 1313.7 AC$CHROMATOGRAPHY: RETENTION_TIME 580.209 sec
MS$FOCUSED_ION: BASE_PEAK 158 MS$FOCUSED_ION: DERIVATIVE_TYPE 2 TMS MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-0a4i-0930000000-e78f845bb2a8d4736476 PK$NUM_PEAK: 99 PK$PEAK: m/z int. rel.int. 82 13 13 83 1 1 84 28 28 85 14 14 86 21 21 87 7 7 88 5 5 89 7 7 90 16 16 91 1 1 93 2 2 94 3 3 95 5 5 96 10 10 97 8 8 98 29 29 99 16 16 100 291 291 101 35 35 102 57 57 103 29 29 105 8 8 106 2 2 108 2 2 109 2 2 110 1 1 111 2 2 112 9 9 113 1 1 114 34 34 115 8 8 116 9 9 117 27 27 118 2 2 119 17 17 120 3 3 123 1 1 124 2 2 126 5 5 127 6 6 128 43 43 129 24 24 130 34 34 131 26 26 132 56 56 133 60 60 134 8 8 138 1 1 140 1 1 141 2 2 142 36 36 143 17 17 144 9 9 145 2 2 146 11 11 147 316 316 148 26 26 149 2 2 150 1 1 151 1 1 154 1 1 157 2 2 158 999 999 159 73 73 161 2 2 163 11 11 164 2 2 170 24 24 171 4 4 172 4 4 174 11 11 175 5 5 176 3 3 183 1 1 186 1 1 187 1 1 188 2 2 190 2 2 191 1 1 199 1 1 200 2 2 202 3 3 203 10 10 216 2 2 217 2 2 218 476 476 219 54 54 220 18 18 232 133 133 233 37 37 234 10 10 235 2 2 242 1 1 245 1 1 246 6 6 247 2 2 260 27 27 261 8 8 262 1 1 //

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