ACCESSION: MSBNK-Keio_Univ-KO001306
RECORD_TITLE: Malic acid; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-03di-4900000000-86fd329658581c81c0ec
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  42.900 331683.5 15
  44.900 64356.5 3
  59.000 262376.5 11
  71.000 9841594.0 431
  73.100 2084160.5 91
  74.600 29703.0 1
  86.900 435644.0 19
  89.200 1717823.5 75
  92.400 14851.5 1
  97.100 118812.0 5
  105.100 44554.5 2
  114.900 22802003.0 999
  133.000 5084163.5 223
//