ACCESSION: MSBNK-Kazusa-KZ000060
RECORD_TITLE: Methylmalonic acid; GC-EI-TOF; MS; 2 TMS; BP:147
DATE: 2016.01.19 (Created 2009.03.11, modified 2011.05.06)
AUTHORS: Ara T, Morishita Y, Shibata D, 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
//