MassBank Record: KW103201



 tris(2-chloroethyl)phosphate; LC-ESI-ITFT; MS2; CE: 35 eV; R=nominal; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KW103201
RECORD_TITLE: tris(2-chloroethyl)phosphate; LC-ESI-ITFT; MS2; CE: 35 eV; R=nominal; [M+H]+
DATE: 2017.03.12
AUTHORS: , Erik Emke, Andrea Brunner, KWR
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017 KWR watercycle research institute
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1032

CH$NAME: tris(2-chloroethyl)phosphate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C6H12Cl3O4P CH$EXACT_MASS: 283.9539 CH$SMILES: ClCCO[P](=O)(OCCCl)OCCCl CH$IUPAC: InChI=1S/C6H12Cl3O4P/c7-1-4-11-14(10,12-5-2-8)13-6-3-9/h1-6H2 CH$LINK: CAS 115-96-8 CH$LINK: CHEBI 35037 CH$LINK: KEGG C14445 CH$LINK: PUBCHEM CID:8295 CH$LINK: INCHIKEY HQUQLFOMPYWACS-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 7994 CH$LINK: COMPTOX DTXSID5021411
AC$INSTRUMENT: Orbitrap Classic, Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV IT-MS AC$MASS_SPECTROMETRY: RESOLUTION nominal AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x150mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 0/100 at 40 min, 0/100 at 45 min, 95/5 at 47 min, 95/5 at 52 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 16.204 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05% formic acid
MS$FOCUSED_ION: BASE_PEAK 284.9613 MS$FOCUSED_ION: PRECURSOR_M/Z 284.9612 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.2.0
PK$SPLASH: splash10-00di-0390000000-5c8bd3d86f82ca007680 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 160.9913 C6H7ClOP+ 1 160.9918 -2.72 186.9542 C5ClN2O4+ 2 186.9541 0.36 222.8954 C3H2Cl3O5+ 1 222.8962 -3.66 248.9709 C5H10Cl2NO4P+ 2 248.9719 -4.08 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 160.9913 111765.2 129 186.9542 199476.6 231 222.8954 861343.8 999 248.9709 19713.6 22 //

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