ACCESSION: MSBNK-Keio_Univ-KO000572
RECORD_TITLE: Dichloroacetic acid; LC-ESI-QQ; MS2; CE:40 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$LINK: KEGG C11149
CH$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 40 V

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

PK$SPLASH: splash10-0019-9000000000-cea4fe3c3f1653aa150d
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  35.200 475248.0 999
  58.700 34653.5 73
  69.400 9901.0 21
  83.200 346535.0 728
//