MassBank Record: KZ000232



 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: KZ000232
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_05059_P000028

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 0.0000 AC$CHROMATOGRAPHY: RETENTION_TIME 578.878 sec
MS$FOCUSED_ION: BASE_PEAK 158 MS$FOCUSED_ION: DERIVATIVE_TYPE 2 TMS MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-0a4i-0910000000-de9162d149073d0e2a37 PK$NUM_PEAK: 89 PK$PEAK: m/z int. rel.int. 82 5 5 83 3 3 84 23 23 85 13 13 86 72 72 87 12 12 88 5 5 89 2 2 90 13 13 91 2 2 92 1 1 94 1 1 95 1 1 96 6 6 97 5 5 98 10 10 99 8 8 100 166 166 101 29 29 102 55 55 103 27 27 104 4 4 105 5 5 110 2 2 111 1 1 112 6 6 113 3 3 114 24 24 115 14 14 116 12 12 117 14 14 118 4 4 119 6 6 120 1 1 121 1 1 124 1 1 126 3 3 127 2 2 128 23 23 129 18 18 130 21 21 131 20 20 132 28 28 133 34 34 134 6 6 135 2 2 140 1 1 142 22 22 143 12 12 144 6 6 145 1 1 146 10 10 147 150 150 148 26 26 149 15 15 150 2 2 156 10 10 157 4 4 158 999 999 159 154 154 160 50 50 161 6 6 162 1 1 163 5 5 164 1 1 170 15 15 171 3 3 172 2 2 173 1 1 174 4 4 175 1 1 176 1 1 188 1 1 192 1 1 203 6 6 204 1 1 216 1 1 217 1 1 218 136 136 219 27 27 220 12 12 221 1 1 232 35 35 233 11 11 234 4 4 235 1 1 246 1 1 260 6 6 261 1 1 //

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