ACCESSION: MSBNK-Athens_Univ-AU246302
RECORD_TITLE: Tris(2-chloroethyl)phosphate; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2019.04.05
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2463

CH$NAME: Tris(2-chloroethyl)phosphate
CH$NAME: tris(2-chloroethyl) phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₆H₁₂Cl₃O₄P
CH$EXACT_MASS: 283.9538785
CH$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$LINK: CHEMSPIDER 7994
CH$LINK: COMPTOX DTXSID5021411

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.141 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 284.9609
MS$FOCUSED_ION: PRECURSOR_M/Z 284.9612
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-03k9-0960000000-5f457885a6c84a268fb5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  124.999 C2H6O4P+ 2 124.9998 -6.21
  160.9761 C2H7ClO4P+ 2 160.9765 -2.25
  162.9737 C2H7[37]ClO4P+ 1 162.9741 -2.61
  186.9927 C5H9Cl2O3+ 2 186.9923 1.84
  222.9684 C4H10Cl2O4P+ 2 222.9688 -2.13
  223.9709 C5H12Cl3OP+ 1 223.9686 10.31
  224.9644 C4H10Cl[37]ClO4P+ 1 224.9664 -9.07
  284.9603 C6H13Cl3O4P+ 1 284.9612 -3.13
  286.9568 C6H13Cl2[37]ClO4P+ 1 286.9588 -6.95
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  124.999 2300 307
  160.9761 7472 999
  162.9737 1308 174
  186.9927 688 91
  222.9684 4232 565
  223.9709 364 48
  224.9644 1892 252
  284.9603 1100 147
  286.9568 800 106
//