MassBank Record: KZ000176



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

ACCESSION: KZ000176
RECORD_TITLE: Ketoisoleucine; 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_01406_P000026

CH$NAME: 3-Methyl-2-oxovaleric acid CH$NAME: Ketoisoleucine CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C6H10O3 CH$EXACT_MASS: 130.06299 CH$SMILES: CCC(C)C(=O)C(O)=O CH$IUPAC: InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9) CH$LINK: CAS 66872-74-0 CH$LINK: KEGG C03465 CH$LINK: INCHIKEY JVQYSWDUAOAHFM-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID50862670
AC$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$CHROMATOGRAPHY: RETENTION_INDEX 1294.2 AC$CHROMATOGRAPHY: RETENTION_TIME 562.928 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-9610000000-d2ffd4c2796688c555ee PK$NUM_PEAK: 88 PK$PEAK: m/z int. rel.int. 82 217 217 83 64 64 84 164 164 85 179 179 86 52 52 87 11 11 88 10 10 89 999 999 90 92 92 91 52 52 92 4 4 93 5 5 94 8 8 95 4 4 96 4 4 97 9 9 98 36 36 99 53 53 100 54 54 101 9 9 102 4 4 103 12 12 104 3 3 105 12 12 106 1 1 107 1 1 108 1 1 109 1 1 110 136 136 111 13 13 112 19 19 113 222 222 114 179 179 115 32 32 116 60 60 117 36 36 118 8 8 119 2 2 124 1 1 125 1 1 126 22 22 127 13 13 128 26 26 129 18 18 130 6 6 131 2 2 133 1 1 140 22 22 141 9 9 142 8 8 143 7 7 144 6 6 145 3 3 146 1 1 147 2 2 154 7 7 155 2 2 156 34 34 157 6 6 158 12 12 159 2 2 160 2 2 166 1 1 170 1 1 171 1 1 172 113 113 173 18 18 174 7 7 175 1 1 182 1 1 183 1 1 184 5 5 185 1 1 186 1 1 187 1 1 189 194 194 190 25 25 191 9 9 192 1 1 200 172 172 201 28 28 202 9 9 203 88 88 204 13 13 205 4 4 216 23 23 217 3 3 218 1 1 //

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