MassBank Record: KO001335

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Malonic acid; LC-ESI-QQ; MS2; CE:30 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO001335
RECORD_TITLE: Malonic acid; LC-ESI-QQ; MS2; CE:30 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 M012

CH$NAME: Malonate
CH$NAME: Malonic acid
CH$NAME: Propanedioic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C3H4O4
CH$EXACT_MASS: 104.0109599999999971942088450305163860321044921875
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: CHEBI 30794
CH$LINK: CHEMPDB MLA
CH$LINK: COMPTOX DTXSID7021659
CH$LINK: INCHIKEY OFOBLEOULBTSOW-UHFFFAOYSA-N
CH$LINK: KEGG C00383
CH$LINK: NIKKAJI J2.541K
CH$LINK: PUBCHEM SID:3673

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 30 V

MS$FOCUSED_ION: PRECURSOR_M/Z 103
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0a4l-9000000000-b3d14c986f292bdcf477
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  41.100 1618813.5 534
  42.800 49505.0 16
  57.300 99010.0 33
  59.100 3029706.0 999
//