MassBank Record: KO000688



 Dichloroacetic acid; LC-ESI-QQ; MS2; CE:50 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO000688
RECORD_TITLE: Dichloroacetic acid; LC-ESI-QQ; MS2; CE:50 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 D160

CH$NAME: Dichloroacetate(2) CH$NAME: Dichloroacetic acid CH$COMPOUND_CLASS: N/A CH$FORMULA: C2H2Cl2O2 CH$EXACT_MASS: 127.94318 CH$SMILES: OC(=O)C(Cl)Cl CH$IUPAC: InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6) CH$LINK: CAS 79-43-6 CH$LINK: KEGG C11149 CH$LINK: NIKKAJI J2.834G CH$LINK: PUBCHEM SID:13331
AC$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 50 V
MS$FOCUSED_ION: PRECURSOR_M/Z 127 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-000i-9000000000-67e8e2a12579c484a9d1 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 35.000 351485.5 999 45.000 49505.0 141 82.900 49505.0 141 //