MassBank Record: KW103202



 tris(2-chloroethyl)phosphate; LC-ESI-ITFT; MS2; CE: 35 eV; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KW103202
RECORD_TITLE: tris(2-chloroethyl)phosphate; LC-ESI-ITFT; MS2; CE: 35 eV; R=7500; [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 FT-MS AC$MASS_SPECTROMETRY: RESOLUTION 7500 AC$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-a658f725a6006afff627 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 98.9842 H4O4P+ 2 98.9842 0.05 124.9999 C2H6O4P+ 2 124.9998 0.27 160.9767 C3H7Cl2O3+ 2 160.9767 0.05 186.9922 C4H9ClO4P+ 2 186.9921 0.2 222.9689 C4H10Cl2O4P+ 2 222.9688 0.13 248.9846 C6H12Cl2O4P+ 1 248.9845 0.32 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 98.9842 128119.4 21 124.9999 743359.2 122 160.9767 600748.9 99 186.9922 1312761 216 222.9689 6056021.5 999 248.9846 131839 21 //

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