MassBank Record: KZ000179



 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: KZ000179
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_P000062

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$CHROMATOGRAPHY: RETENTION_INDEX 1289.2 AC$CHROMATOGRAPHY: RETENTION_TIME 558.913 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: splash10-000i-9400000000-49d055f04bfe1877ac5b PK$NUM_PEAK: 77 PK$PEAK: m/z int. rel.int. 82 304 304 83 38 38 84 90 90 85 12 12 86 13 13 87 6 6 88 9 9 89 999 999 90 88 88 91 52 52 92 3 3 93 2 2 94 2 2 95 2 2 96 2 2 97 3 3 98 28 28 99 338 338 100 53 53 101 8 8 102 3 3 103 22 22 104 4 4 105 5 5 106 1 1 109 1 1 110 230 230 111 19 19 112 4 4 113 11 11 114 106 106 115 63 63 116 36 36 117 14 14 118 5 5 119 1 1 126 4 4 128 5 5 129 2 2 130 4 4 131 2 2 133 1 1 138 1 1 140 9 9 141 2 2 142 3 3 143 7 7 144 11 11 145 1 1 146 1 1 154 9 9 155 2 2 156 6 6 157 2 2 158 35 35 159 7 7 160 3 3 161 3 3 162 1 1 166 1 1 170 1 1 172 3 3 173 2 2 174 1 1 182 7 7 183 6 6 184 3 3 189 190 190 190 26 26 191 9 9 192 1 1 200 128 128 201 21 21 202 6 6 216 16 16 217 4 4 218 1 1 //

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