MassBank Record: KZ000233



 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: KZ000233
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_04867_P000030

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$CHROMATOGRAPHY: RETENTION_TIME 761.118 sec
MS$FOCUSED_ION: BASE_PEAK 158 MS$FOCUSED_ION: DERIVATIVE_TYPE 2 TMS MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-0a4i-0920000000-599e61f8ccdb6525c7a9 PK$NUM_PEAK: 88 PK$PEAK: m/z int. rel.int. 82 5 5 83 4 4 84 14 14 85 11 11 86 29 29 87 10 10 88 4 4 89 2 2 90 9 9 91 1 1 92 1 1 95 1 1 96 8 8 97 6 6 98 12 12 99 8 8 100 149 149 101 35 35 102 85 85 103 28 28 104 6 6 105 6 6 110 1 1 112 5 5 113 3 3 114 22 22 115 13 13 116 9 9 117 12 12 118 5 5 119 5 5 120 1 1 126 3 3 127 2 2 128 24 24 129 20 20 130 23 23 131 22 22 132 33 33 133 43 43 134 10 10 135 5 5 140 1 1 142 18 18 143 15 15 144 8 8 145 2 2 146 9 9 147 153 153 148 30 30 149 19 19 150 1 1 152 1 1 157 1 1 158 999 999 159 167 167 160 86 86 161 11 11 162 1 1 163 5 5 164 2 2 170 15 15 171 5 5 172 2 2 173 1 1 174 5 5 175 1 1 176 2 2 177 1 1 186 1 1 192 1 1 202 1 1 203 7 7 204 2 2 205 1 1 216 4 4 217 2 2 218 396 396 219 79 79 220 46 46 221 7 7 222 1 1 232 27 27 233 20 20 234 9 9 235 3 3 261 1 1 262 1 1 //

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