MassBank Record: MSBNK-Keio_Univ-KO000688
ACCESSION: MSBNK-Keio_Univ-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$LINK: PUBCHEM
SID:13331
CH$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 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
//
system version 2.2.6-SNAPSHOT