MassBank Record: PR010112



 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: PR010112
RECORD_TITLE: Methylmalonic acid; GC-EI-TOF; MS; 2 TMS; BP:147
DATE: 2016.01.19 (Created 2006.12.21, modified 2011.05.06)
AUTHORS: Kusano M, Fukushima A, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: Methylmalonic acid CH$NAME: Methylmalonate 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$LINK: CHEBI 30860 CH$LINK: CHEMPDB DXX CH$LINK: KEGG C02170 CH$LINK: NIKKAJI J6.302I CH$LINK: PUBCHEM 5245
AC$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: RETENTION_INDEX 1207.6 AC$CHROMATOGRAPHY: RETENTION_TIME 283.802 sec
MS$FOCUSED_ION: BASE_PEAK 147 MS$FOCUSED_ION: DERIVATIVE_FORM C10H22O4Si2 MS$FOCUSED_ION: DERIVATIVE_MASS 262.10566 MS$FOCUSED_ION: DERIVATIVE_TYPE 2 TMS MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-006t-8900000000-4d8795e7e4300cc7ceff PK$NUM_PEAK: 80 PK$PEAK: m/z int. rel.int. 60 15 15 61 38 38 62 3 3 63 2 2 65 1 1 66 128 128 67 11 11 69 2 2 70 7 7 71 9 9 72 42 42 73 815 815 74 77 77 75 186 186 76 18 18 77 26 26 78 1 1 79 3 3 81 1 1 83 46 46 84 5 5 85 9 9 86 24 24 87 10 10 88 2 2 89 4 4 93 3 3 94 17 17 95 2 2 99 4 4 100 1 1 101 3 3 102 3 3 103 9 9 104 1 1 105 5 5 113 32 32 114 3 3 115 19 19 116 17 17 117 23 23 118 3 3 119 5 5 129 20 20 130 12 12 131 34 34 132 6 6 133 47 47 134 6 6 135 4 4 143 1 1 145 1 1 146 1 1 147 999 999 148 160 160 149 83 83 150 8 8 151 2 2 157 14 14 158 1 1 159 1 1 163 4 4 172 5 5 173 1 1 175 1 1 190 2 2 191 1 1 203 12 12 204 2 2 205 1 1 217 1 1 218 41 41 219 8 8 220 3 3 231 4 4 232 1 1 247 46 46 248 9 9 249 4 4 262 4 4 //