MassBank Record: KO000517

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Citramalic acid; LC-ESI-QQ; MS2; CE:30 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO000517
RECORD_TITLE: Citramalic acid; LC-ESI-QQ; MS2; CE:30 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 C108

CH$NAME: S-Citramalic acid
CH$NAME: (2S)-2-Hydroxy-2-methylbutanedioate
CH$NAME: L-(+)-2-Methylmalic acid
CH$NAME: L-alpha-Hydroxypyrotartaric acid
CH$NAME: L-Citramalic acid
CH$NAME: (S)-2-Hydroxy-2-methylsuccinic acid
CH$NAME: (S)-2-Methylmalate
CH$NAME: (S)-2-Methylmalic acid
CH$NAME: S-alpha-Hydroxypyrotartaric acid
CH$NAME: (S)-(+)-Citramailc acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C5H8O5
CH$EXACT_MASS: 148.03717
CH$SMILES: C[C@](CC(=O)O)(C(=O)O)O
CH$IUPAC: InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m0/s1
CH$LINK: CAS 6236-09-5
CH$LINK: CHEBI 29003
CH$LINK: CHEMSPIDER 390304
CH$LINK: INCHIKEY XFTRTWQBIOMVPK-YFKPBYRVSA-N
CH$LINK: KEGG C02614
CH$LINK: KNAPSACK C00001181
CH$LINK: PUBCHEM CID:441696

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 30 V

MS$FOCUSED_ION: PRECURSOR_M/Z 147
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-000i-9000000000-d40f33249135d321d176
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  34.8 14851.5 2.0
  41.3 173268.0 26.0
  43.2 366337.0 55.0
  44.8 59406.0 9.0
  57.3 2346540.0 352.0
  59.1 900991.0 135.0
  85.0 4336640.0 651.0
  87.4 6653470.0 999.0
  101.1 29703.0 4.0
  103.0 227723.0 34.0
  128.7 49505.0 7.0
  146.9 59406.0 9.0
//