MassBank Record: KZ000180



 Ketoleucine; GC-EI-TOF; MS; 3 TMS; BP:89 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KZ000180
RECORD_TITLE: Ketoleucine; GC-EI-TOF; MS; 3 TMS; BP:89
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_01418_P000067

CH$NAME: 4-Methyl-2-oxovaleric acid CH$NAME: Ketoleucine CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C6H10O3 CH$EXACT_MASS: 130.06299 CH$SMILES: CC(C)CC(=O)C(O)=O CH$IUPAC: InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9) CH$LINK: CAS 816-66-0 CH$LINK: KEGG C00233 CH$LINK: INCHIKEY BKAJNAXTPSGJCU-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID6061157
AC$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$CHROMATOGRAPHY: RETENTION_INDEX 1338.4 AC$CHROMATOGRAPHY: RETENTION_TIME 592.813 sec
MS$FOCUSED_ION: BASE_PEAK 89 MS$FOCUSED_ION: DERIVATIVE_TYPE 3 TMS MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-029j-8930000000-c6c54bf6ee2995a2195b PK$NUM_PEAK: 108 PK$PEAK: m/z int. rel.int. 82 495 495 83 67 67 84 223 223 85 34 34 86 56 56 87 15 15 88 13 13 89 999 999 90 95 95 91 70 70 92 7 7 93 10 10 94 5 5 95 6 6 96 6 6 97 13 13 98 182 182 99 744 744 100 176 176 101 34 34 102 12 12 103 51 51 104 7 7 105 7 7 106 1 1 108 2 2 109 7 7 110 579 579 111 47 47 112 18 18 113 47 47 114 253 253 115 575 575 116 123 123 117 58 58 118 14 14 119 44 44 120 4 4 121 2 2 124 4 4 125 2 2 126 78 78 127 8 8 128 22 22 129 13 13 130 14 14 131 7 7 132 1 1 133 2 2 138 2 2 139 1 1 140 68 68 141 30 30 142 29 29 143 54 54 144 55 55 145 8 8 146 4 4 147 3 3 148 1 1 149 1 1 150 1 1 151 1 1 152 1 1 153 1 1 154 30 30 155 10 10 156 26 26 157 8 8 158 96 96 159 19 19 160 32 32 161 4 4 162 2 2 163 1 1 164 1 1 165 1 1 166 4 4 167 2 2 168 2 2 169 1 1 170 5 5 171 2 2 172 9 9 173 8 8 174 62 62 175 8 8 176 4 4 182 22 22 183 17 17 184 9 9 185 3 3 186 1 1 188 1 1 189 464 464 190 61 61 191 22 22 192 2 2 198 2 2 199 1 1 200 532 532 201 89 89 202 27 27 203 3 3 216 546 546 217 86 86 218 27 27 219 2 2 //

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