MassBank Record: KZ000058



 Malonic 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: KZ000058
RECORD_TITLE: Malonic 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_01589_P000077

CH$NAME: Malonic acid CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C3H4O4 CH$EXACT_MASS: 104.01096 CH$SMILES: OC(=O)CC(O)=O CH$IUPAC: InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7) CH$LINK: CAS 141-82-2 CH$LINK: KEGG C00383 CH$LINK: INCHIKEY OFOBLEOULBTSOW-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID7021659
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 1302.0 AC$CHROMATOGRAPHY: RETENTION_TIME 568.813 sec
MS$FOCUSED_ION: BASE_PEAK 147 MS$FOCUSED_ION: DERIVATIVE_TYPE 2 TMS MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-0002-1900000000-a1463432c138c328557d PK$NUM_PEAK: 64 PK$PEAK: m/z int. rel.int. 83 1 1 84 2 2 85 6 6 86 2 2 87 31 31 88 16 16 89 10 10 90 2 2 91 2 2 92 1 1 93 6 6 95 2 2 98 2 2 99 118 118 100 12 12 101 42 42 102 11 11 103 23 23 104 4 4 105 13 13 106 1 1 107 1 1 109 25 25 110 2 2 113 4 4 114 1 1 115 27 27 116 15 15 117 33 33 118 5 5 119 7 7 131 43 43 132 7 7 133 55 55 134 7 7 135 4 4 143 32 32 144 3 3 145 2 2 146 1 1 147 999 999 148 169 169 149 93 93 150 10 10 151 2 2 158 1 1 159 2 2 162 2 2 173 7 7 174 1 1 189 11 11 190 2 2 191 2 2 204 3 3 217 11 11 218 2 2 219 1 1 233 107 107 234 21 21 235 9 9 236 1 1 248 13 13 249 2 2 250 1 1 //

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