MassBank Record: MSBNK-Keio_Univ-KO000687
ACCESSION: MSBNK-Keio_Univ-KO000687
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 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 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 127
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0019-9000000000-d0fd266005ba1e11af9f
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
34.300 19802.0 45
35.000 440594.5 999
45.000 94059.5 213
59.300 74257.5 168
69.000 19802.0 45
83.300 346535.0 786
//
system version 2.2.6-SNAPSHOT