ACCESSION: MSBNK-Keio_Univ-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$NAME: Dichloroacetate(2)
CH$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$LINK: PUBCHEM SID:13331
CH$LINK: INCHIKEY JXTHNDFMNIQAHM-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID2020428

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.
  35.000 242574.5 10
  45.000 455446.0 19
  58.800 366337.0 15
  68.800 79208.0 3
  70.100 24752.5 1
  70.400 34653.5 1
  83.000 24544579.0 999
  84.800 24752.5 1
  93.800 14851.5 1
  126.700 618812.5 25
//