MassBank Record: KO000569

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Dichloroacetic acid; LC-ESI-QQ; MS2; CE:10 V; [M-H]-

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

ACCESSION: KO000569
RECORD_TITLE: Dichloroacetic 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 D034

CH$NAME: Dichloroacetate
CH$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$LINK: COMPTOX DTXSID2020428
CH$LINK: INCHIKEY JXTHNDFMNIQAHM-UHFFFAOYSA-N
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 10 V

MS$FOCUSED_ION: PRECURSOR_M/Z 127
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0059-6900000000-9d33b2f109bd8208b818
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  35.0 44554.5 1.0
  45.0 163366.0 4.0
  59.1 153466.0 4.0
  68.9 103960.0 2.0
  70.8 321782.0 7.0
  82.9 2.78466E7 644.0
  89.2 252476.0 6.0
  91.0 44554.5 1.0
  93.9 49505.0 1.0
  126.8 4.31733E7 999.0
//