ACCESSION: MSBNK-Athens_Univ-AU246301
RECORD_TITLE: Tris(2-chloroethyl)phosphate; LC-ESI-QTOF; MS2; CE: 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 7.022 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$FOCUSED_ION: BASE_PEAK 284.9608
MS$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$SPLASH: splash10-008i-0190000000-f26c6787ab96da8aab25
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  124.999 C2H6O4P+ 2 124.9998 -6.6
  160.9759 C2H7ClO4P+ 2 160.9765 -3.58
  162.9718 C2H7[37]ClO4P+ 1 162.9741 -13.99
  186.9915 C4H9ClO4P+ 2 186.9921 -3.44
  188.9883 C4H9[37]ClO4P+ 1 188.9897 -7.67
  222.9681 C4H10Cl2O4P+ 2 222.9688 -3.33
  223.9715 C3[13]CH10Cl2O4P+ 1 223.9727 -5.61
  224.9656 C4H10Cl[37]ClO4P+ 1 224.9664 -3.83
  248.9828 C6H12Cl2O4P+ 1 248.9845 -6.74
  284.9609 C6H13Cl3O4P+ 1 284.9612 -0.92
  285.9635 C5[13]CH13Cl3O4P+ 1 285.9651 -5.5
  286.9582 C6H13Cl2[37]ClO4P+ 1 286.9588 -2.07
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  124.999 1812 56
  160.9759 3220 100
  162.9718 592 18
  186.9915 2920 91
  188.9883 772 24
  222.9681 11712 366
  223.9715 756 23
  224.9656 5576 174
  248.9828 448 14
  284.9609 31944 999
  285.9635 2456 76
  286.9582 29080 909
//