MassBank Record: MSBNK-Keio_Univ-KO000571
ACCESSION: MSBNK-Keio_Univ-KO000571
RECORD_TITLE: Dichloroacetic acid; LC-ESI-QQ; MS2; CE:30 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 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 127
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-001i-9000000000-c1ded91474fde2787d95
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
35.100 490099.5 138
45.100 163366.5 46
59.000 108911.0 31
68.700 69307.0 20
69.700 54455.5 15
83.300 3549508.5 999
126.800 29703.0 8
//