ACCESSION: MSBNK-Keio_Univ-KO001305
RECORD_TITLE: Malic acid; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-001i-0900000000-1decf12f117200e0f28d
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  59.000 44554.5 1
  70.900 326733.0 3
  73.200 277228.0 3
  75.000 74257.5 1
  87.300 301980.5 3
  89.000 366337.0 4
  97.300 148515.0 1
  114.900 10980209.0 107
  132.900 102069409.0 999
//