ACCESSION: MSBNK-Keio_Univ-KO001338
RECORD_TITLE: Methylmalonic acid; LC-ESI-QQ; MS2; CE:10 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID M014

CH$NAME: Methylmalonate
CH$NAME: Methylmalonic acid
CH$COMPOUND_CLASS: N/A
CH$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$LINK: PUBCHEM SID:5245
CH$LINK: INCHIKEY ZIYVHBGGAOATLY-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID00199549

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V

MS$FOCUSED_ION: PRECURSOR_M/Z 117
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-01b9-6900000000-6d969044a89f00e1b46f
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  59.100 44554.5 1
  73.000 23524776.0 771
  81.500 34653.5 1
  89.000 69307.0 2
  116.200 54455.5 2
  116.900 30495080.0 999
//