MassBank Record: KO001787

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Succinic acid; LC-ESI-QQ; MS2; CE:40 V; [M-H]-

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

ACCESSION: KO001787
RECORD_TITLE: Succinic 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 S004

CH$NAME: Succinate
CH$NAME: Succinic acid
CH$NAME: Ethylenesuccinic acid
CH$NAME: Butanedionic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C4H6O4
CH$EXACT_MASS: 118.0266100000000051295501179993152618408203125
CH$SMILES: OC(=O)CCC(O)=O
CH$IUPAC: InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)
CH$LINK: CAS 110-15-6
CH$LINK: CHEBI 15741
CH$LINK: CHEMPDB SIN
CH$LINK: COMPTOX DTXSID6023602
CH$LINK: INCHIKEY KDYFGRWQOYBRFD-UHFFFAOYSA-N
CH$LINK: KEGG C00042
CH$LINK: NIKKAJI J2.879G
CH$LINK: PUBCHEM SID:3344

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

PK$SPLASH: splash10-00di-9000000000-9955aeb0e5a9f88ae70e
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  55.300 39604.0 228
  57.900 19802.0 114
  72.900 173267.5 999
//