MassBank Record: KZ000060



 Methylmalonic acid; GC-EI-TOF; MS; 2 TMS; BP:147 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KZ000060
RECORD_TITLE: Methylmalonic acid; GC-EI-TOF; MS; 2 TMS; BP:147
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_01601_P000078

CH$NAME: Methylmalonic acid CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C4H6O4 CH$EXACT_MASS: 118.02661 CH$SMILES: OC(=O)C(C)C(O)=O CH$IUPAC: InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8) CH$LINK: CAS 516-05-2 CH$LINK: KEGG C02170 CH$LINK: INCHIKEY ZIYVHBGGAOATLY-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID00199549
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 1298.3 AC$CHROMATOGRAPHY: RETENTION_TIME 566.759 sec
MS$FOCUSED_ION: BASE_PEAK 147 MS$FOCUSED_ION: DERIVATIVE_TYPE 2 TMS MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-0002-1910000000-cf95dd8a481761a28664 PK$NUM_PEAK: 83 PK$PEAK: m/z int. rel.int. 83 91 91 84 10 10 85 19 19 86 55 55 87 26 26 88 6 6 89 10 10 90 1 1 91 1 1 92 1 1 93 3 3 94 36 36 95 4 4 97 1 1 99 15 15 100 3 3 101 10 10 102 12 12 103 26 26 104 4 4 105 16 16 106 2 2 107 1 1 112 1 1 113 118 118 114 15 15 115 60 60 116 39 39 117 58 58 118 7 7 119 12 12 120 1 1 121 1 1 128 1 1 129 46 46 130 27 27 131 61 61 132 10 10 133 83 83 134 11 11 135 6 6 143 1 1 145 1 1 146 1 1 147 999 999 148 166 166 149 89 89 150 10 10 151 2 2 157 18 18 158 3 3 159 2 2 163 8 8 164 1 1 165 1 1 172 16 16 173 4 4 174 1 1 175 5 5 176 1 1 187 2 2 189 1 1 190 7 7 191 4 4 192 1 1 203 33 33 204 7 7 205 3 3 217 6 6 218 123 123 219 26 26 220 11 11 221 2 2 231 12 12 232 3 3 233 1 1 247 126 126 248 26 26 249 12 12 250 1 1 262 12 12 263 2 2 264 1 1 //

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