ACCESSION: MSBNK-NAIST-KNA00527
RECORD_TITLE: L-(-)-Malic acid; LC-ESI-ITFT; MS; 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 MS
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$CHROMATOGRAPHY: RETENTION_TIME 5.480993 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 133.014099
PK$SPLASH: splash10-00lr-0942120000-a3ccfc032216f94650dc
PK$NUM_PEAK: 447
PK$PEAK: m/z int. rel.int.
100.896245 877.837891 5
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101.368159 768.592773 4
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110.904000 800.263306 4
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112.987463 1710.558594 9
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115.003565 12240.571289 68
117.368323 793.960693 4
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119.402473 766.772583 4
120.011187 739.248047 4
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133.014168 180200.812500 999
133.015617 3667.865234 20
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//
