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MassBank Record: KW103203

tris(2-chloroethyl)phosphate; LC-ESI-ITFT; MS2; CE: 35 eV; R=30000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KW103203
RECORD_TITLE: tris(2-chloroethyl)phosphate; LC-ESI-ITFT; MS2; CE: 35 eV; R=30000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV FT-MS II
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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$SPLASH: splash10-00di-0390000000-c94d74cd1ed3587352a6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  98.9842 H4O4P+ 2 98.9842 0.2
  124.9999 C2H6O4P+ 2 124.9998 0.27
  160.9766 C3H7Cl2O3+ 2 160.9767 -0.51
  186.9922 C4H9ClO4P+ 2 186.9921 0.12
  196.0288 C6H12ClNO2P+ 1 196.0289 -0.31
  222.9687 C4H10Cl2O4P+ 2 222.9688 -0.48
  248.9843 C6H12Cl2O4P+ 1 248.9845 -0.66
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  98.9842 147046.3 25
  124.9999 751878.8 128
  160.9766 570280.7 97
  186.9922 1231999.9 210
  196.0288 6137.5 1
  222.9687 5833633.5 999
  248.9843 128453.7 21
//

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