MassBank Record: KO000516



 Citramalic acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO000516
RECORD_TITLE: Citramalic 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 C108

CH$NAME: Citramalate(2) CH$NAME: (3S)-alpha-Hydroxypyrotartaric acid CH$NAME: L-Citramalate CH$NAME: S-Citramalate CH$NAME: (2S)-2-Hydroxy-2-methylbutanedioate CH$NAME: S-alpha-Hydroxypyrotartaric acid CH$NAME: (S)-2-Methylmalate CH$NAME: L-alpha-Hydroxypyrotartaric acid CH$NAME: S-Citramalic acid CH$NAME: L-Citramalic acid CH$NAME: (3S)-Citramalate CH$NAME: (S)-2-Methylmalic acid CH$NAME: (3S)-Citramalic acid CH$NAME: Citramalic acid CH$COMPOUND_CLASS: N/A CH$FORMULA: C5H8O5 CH$EXACT_MASS: 148.03717 CH$SMILES: OC(=O)CC(C)(O)C(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: CHEBI 29003 CH$LINK: KEGG C02614 CH$LINK: PUBCHEM SID:5599
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 147 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-000i-9400000000-8bbb93a547afca5ebcd1 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 41.400 24752.5 1 42.900 44554.5 2 44.700 34653.5 2 56.900 1445546.0 70 59.000 866337.5 42 74.600 64356.5 3 85.100 14633678.0 705 87.300 20747545.5 999 89.000 99010.0 5 100.900 1628714.5 78 103.000 2569309.5 124 104.600 19802.0 1 111.100 99010.0 5 129.000 4460400.5 215 147.100 9158425.0 441 //