MassBank Record: MSBNK-Keio_Univ-KO001336
ACCESSION: MSBNK-Keio_Univ-KO001336
RECORD_TITLE: Malonic acid; LC-ESI-QQ; MS2; CE:40 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: 104.01096
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: KEGG
C00383
CH$LINK: NIKKAJI
J2.541K
CH$LINK: PUBCHEM
SID:3673
CH$LINK: INCHIKEY
OFOBLEOULBTSOW-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID7021659
AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 103
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0006-9000000000-8e1041322f9acda4088a
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
41.000 1356437.0 999
58.900 252475.5 186
//