MassBank Record: KO001969



 2,4,5-Trichlorophenoxyacetate; LC-ESI-QQ; MS2; CE:20 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001969
RECORD_TITLE: 2,4,5-Trichlorophenoxyacetate; LC-ESI-QQ; MS2; CE:20 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 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 253 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0002-0900000000-a8b479f191be048a3d93 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 46.200 39604.0 1 58.800 39604.0 1 93.000 232673.5 6 96.800 34653.5 1 98.800 9901.0 1 103.900 34653.5 1 118.800 19802.0 1 159.200 74257.5 2 170.800 54455.5 1 195.000 41985190.5 999 207.000 9901.0 1 209.500 44554.5 1 216.800 34653.5 1 220.000 59406.0 1 253.200 415842.0 10 //