MassBank Record: SM825201



 Tris(2-chloroethyl)phosphate; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: SM825201
RECORD_TITLE: Tris(2-chloroethyl)phosphate; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8252

CH$NAME: Tris(2-chloroethyl)phosphate CH$NAME: Tris(2-chloroethyl) phosphate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C6H12Cl3O4P CH$EXACT_MASS: 283.95388 CH$SMILES: ClCCOP(=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$LINK: CHEMSPIDER 7994
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 9.099 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 284.9612 MS$FOCUSED_ION: PRECURSOR_M/Z 284.9612 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-03ka-9450000000-840032df3aa0d08935f7 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 59.0493 C3H7O+ 1 59.0491 3.41 62.9998 C2H4Cl+ 1 62.9996 2.41 80.9735 H2O3P+ 2 80.9736 -0.93 98.9842 H4O4P+ 2 98.9842 0.57 116.9504 CH3Cl2O2+ 2 116.9505 -0.45 116.9948 CH6ClO4+ 1 116.9949 -0.73 124.9999 C2H6O4P+ 2 124.9998 0.57 131.0107 C2H8ClO4+ 1 131.0106 0.69 160.9766 C2H7ClO4P+ 2 160.9765 0.41 186.9923 C5H9Cl2O3+ 2 186.9923 -0.35 222.9689 C5H10Cl3O3+ 2 222.969 -0.29 248.9847 C6H12Cl2O4P+ 1 248.9845 0.78 284.9614 C6H13Cl3O4P+ 1 284.9612 0.74 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 59.0493 251379.5 4 62.9998 59680304 999 80.9735 67051 1 98.9842 47445280 794 116.9504 250180 4 116.9948 160982.5 2 124.9999 22257816 372 131.0107 69812.7 1 160.9766 22968818 384 186.9923 5152115.5 86 222.9689 28532460 477 248.9847 337906.8 5 284.9614 39871880 667 //