MassBank Record: KO000685

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Dichloroacetic acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]-

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

ACCESSION: KO000685
RECORD_TITLE: Dichloroacetic 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 D160

CH$NAME: Dichloroacetic acid
CH$NAME: Dichloroacetate(2)
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 20 V

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

PK$SPLASH: splash10-001i-9000000000-d0c2081f59cf4a1d9bb9
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  35.0 242574.0 10.0
  45.0 455446.0 19.0
  58.8 366337.0 15.0
  68.8 79208.0 3.0
  70.1 24752.5 1.0
  70.4 34653.5 1.0
  83.0 2.45446E7 999.0
  84.8 24752.5 1.0
  93.8 14851.5 1.0
  126.7 618812.0 25.0
//