MassBank Record: KZ000177



 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: KZ000177
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_P000027

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$CHROMATOGRAPHY: RETENTION_INDEX 1324.7 AC$CHROMATOGRAPHY: RETENTION_TIME 583.828 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-9720000000-9cbc934e100bedd87f17 PK$NUM_PEAK: 103 PK$PEAK: m/z int. rel.int. 82 364 364 83 90 90 84 320 320 85 210 210 86 138 138 87 24 24 88 12 12 89 999 999 90 90 90 91 54 54 92 5 5 93 8 8 94 5 5 95 5 5 96 7 7 97 18 18 98 48 48 99 66 66 100 66 66 101 14 14 102 7 7 103 17 17 104 3 3 105 15 15 106 2 2 107 1 1 108 1 1 109 3 3 110 175 175 111 17 17 112 33 33 113 249 249 114 192 192 115 132 132 116 21 21 117 39 39 118 8 8 119 2 2 124 2 2 125 1 1 126 32 32 127 17 17 128 53 53 129 139 139 130 21 21 131 8 8 132 1 1 133 1 1 138 1 1 139 1 1 140 53 53 141 36 36 142 24 24 143 14 14 144 8 8 145 4 4 146 1 1 147 2 2 148 1 1 152 1 1 153 1 1 154 9 9 155 4 4 156 47 47 157 17 17 158 14 14 159 3 3 160 10 10 161 2 2 162 1 1 166 2 2 167 1 1 168 1 1 169 1 1 170 2 2 171 2 2 172 117 117 173 21 21 174 11 11 175 2 2 176 1 1 182 1 1 183 1 1 184 7 7 185 2 2 186 1 1 187 7 7 188 1 1 189 206 206 190 28 28 191 10 10 192 1 1 200 227 227 201 38 38 202 12 12 203 103 103 204 15 15 205 5 5 215 1 1 216 237 237 217 36 36 218 11 11 219 1 1 //

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