MassBank Record: KO001970



 2,4,5-Trichlorophenoxyacetate; LC-ESI-QQ; MS2; CE:30 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001970
RECORD_TITLE: 2,4,5-Trichlorophenoxyacetate; 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 T113

CH$NAME: 2,4,5-Trichlorophenoxyacetate CH$NAME: 2,4,5-Trichlorophenoxyacetic acid CH$COMPOUND_CLASS: N/A CH$FORMULA: C8H5Cl3O3 CH$EXACT_MASS: 253.93043 CH$SMILES: OC(=O)COc(c1)c(Cl)cc(Cl)c(Cl)1 CH$IUPAC: InChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13) CH$LINK: CAS 93-76-5 CH$LINK: KEGG C07100 CH$LINK: NIKKAJI J3.941A CH$LINK: PUBCHEM SID:9311
AC$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$FOCUSED_ION: PRECURSOR_M/Z 253 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0002-0900000000-319bdf4a6dd4aeb59e44 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 58.800 39604.0 2 79.000 39604.0 2 92.600 138614.0 6 94.700 29703.0 1 96.700 69307.0 3 123.400 19802.0 1 159.000 3138617.0 129 172.900 9901.0 1 194.300 89109.0 4 195.200 24257450.0 999 195.700 183168.5 8 //