ACCESSION: MSBNK-RIKEN-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$LINK: PUBCHEM 5245
CH$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$CHROMATOGRAPHY: RETENTION_INDEX 1207.6
AC$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
//