ACCESSION: MSBNK-NAIST-KNA00525
RECORD_TITLE: Succinic acid; LC-ESI-ITFT; MS2; m/z:117.02; NEG
DATE: 2016.01.19 (Created 2009.11.18, modified 2011.08.03)
AUTHORS: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
LICENSE: CC BY-SA

CH$NAME: Succinate
CH$NAME: Succinic acid
CH$NAME: Butanedionic acid
CH$NAME: Ethylenesuccinic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₄H₆O₄
CH$EXACT_MASS: 118.02661
CH$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: KEGG C00042
CH$LINK: KNAPSACK C00001205
CH$LINK: NIKKAJI J2.879G
CH$LINK: PUBCHEM 3344
CH$LINK: INCHIKEY KDYFGRWQOYBRFD-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6023602

AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME TOSOH TSKgel ODS-100V 5um Part no. 21456
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0min:3%, 45min:97%, 50min:97%, 50.1:3%, 57min:3% (acetonitrile)
AC$CHROMATOGRAPHY: FLOW_RATE 0.5 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.253587 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 72.913879
MS$FOCUSED_ION: PRECURSOR_M/Z 117.02

PK$SPLASH: splash10-00di-9000000000-6897d49472dba6a34a27
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
72.913879 67.969513 999
98.948059 18.603172 273
//