ACCESSION: MSBNK-NAIST-KNA00529
RECORD_TITLE: L-(-)-Malic acid; LC-ESI-ITFT; MS2; m/z:133.01; 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$NAME: (S)-Malate
CH$NAME: L-Malate
CH$NAME: L-Apple acid
CH$NAME: L-Malic acid
CH$NAME: L-2-Hydroxybutanedioic acid
CH$NAME: L-(-)-Malic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₄H₆O₅
CH$EXACT_MASS: 134.02152
CH$SMILES: OC(=O)CC(O)C(O)=O
CH$IUPAC: InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1
CH$LINK: CAS 97-67-6
CH$LINK: CHEBI 30797
CH$LINK: KEGG C00149
CH$LINK: KNAPSACK C00001192
CH$LINK: NIKKAJI J74.430A
CH$LINK: PUBCHEM 3449
CH$LINK: INCHIKEY BJEPYKJPYRNKOW-REOHCLBHSA-N
CH$LINK: COMPTOX DTXSID30273987

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 5.491342 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 114.940552
MS$FOCUSED_ION: PRECURSOR_M/Z 133.01

PK$SPLASH: splash10-03di-0900000000-afdfdad3edeeb90cb3e4
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  70.893372 9.806860 20
  86.845268 11.237656 22
  114.940552 499.376282 999
//