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MassBank Record: KO001308

Malic 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: KO001308
RECORD_TITLE: Malic 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 M002

CH$NAME: Malate
CH$NAME: L-Apple acid
CH$NAME: L-Malate
CH$NAME: (S)-Malate
CH$NAME: L-2-Hydroxybutanedioic acid
CH$NAME: L-Malic acid
CH$NAME: Malic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C4H6O5
CH$EXACT_MASS: 134.02152
CH$SMILES: OC(=O)C[C@H](O)C(O)=O
CH$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: NIKKAJI J74.430A
CH$LINK: PUBCHEM SID:3449
CH$LINK: INCHIKEY BJEPYKJPYRNKOW-REOHCLBHSA-N
CH$LINK: COMPTOX DTXSID30273987

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$FOCUSED_ION: PRECURSOR_M/Z 133
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00di-9000000000-424bd54bc81a9db65a55
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  27.100 34653.5 28
  41.000 158416.0 129
  43.200 613862.0 502
  45.000 158416.0 129
  57.000 9901.0 8
  59.300 163366.5 133
  70.900 1222773.5 999
  73.200 722773.0 591
  92.300 14851.5 12
  114.700 19802.0 16
//

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