ACCESSION: MSBNK-Antwerp_Univ-AN118803
RECORD_TITLE: Tetrekis(2-chlorethyl) dichloroisopentyldiphosphate; LC-ESI-QTOF; MS2; CE: 15eV; R=7000; [M+H]+
DATE: 2021.08.09
AUTHORS: Belova L, Covaci A, University of Antwerp, Belgium; Caballero-Casero N, University of Cordoba, Spain.
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1188
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: Tetrekis(2-chlorethyl) dichloroisopentyldiphosphate
CH$NAME: Phosphoric acid, 2,2-bis(chloromethyl)-1,3-propanediyl tetrakis(2-chloroethyl) ester
CH$NAME: [2-[bis(2-chloroethoxy)phosphoryloxymethyl]-3-chloro-2-(chloromethyl)propyl] bis(2-chloroethyl) phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₂₄Cl₆O₈P₂
CH$EXACT_MASS: 579.9078
CH$SMILES: C(CCl)OP(=O)(OCCCl)OCC(COP(=O)(OCCCl)OCCCl)(CCl)CCl
CH$IUPAC: InChI=1S/C13H24Cl6O8P2/c14-1-5-22-28(20,23-6-2-15)26-11-13(9-18,10-19)12-27-29(21,24-7-3-16)25-8-4-17/h1-12H2
CH$LINK: CAS 6341-02-2
CH$LINK: PUBCHEM CID:92310
CH$LINK: INCHIKEY ZGHUDSLVQAGWEY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 83339
CH$LINK: COMPTOX DTXSID8028000

AC$INSTRUMENT: Agilent 6560 QTOF
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 59-855
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.110 min

MS$FOCUSED_ION: BASE_PEAK 582.913
MS$FOCUSED_ION: PRECURSOR_M/Z 580.915
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 27172.96
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 3.1.1

PK$SPLASH: splash10-0a4i-0059010000-856b222b5252615b468f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.9993 CH4OP+ 2 62.9994 -1.61
  65.0393 C5H5+ 1 65.0386 11.43
  160.9743 CH7O5P2+ 5 160.9763 -12.45
  222.9694 C5H10Cl3O3+ 9 222.969 1.94
  234.9692 C6H10Cl3O3+ 11 234.969 1
  260.9838 C6H12ClO5P2+ 16 260.9843 -1.82
  284.9581 C13H2O6P+ 16 284.9584 -0.82
  296.9607 C6H13Cl2O5P2+ 16 296.961 -0.79
  358.9541 C10H16Cl5O3+ 17 358.9537 1.16
  359.9557 C10H11Cl2O8P+ 16 359.9563 -1.73
  580.9121 C13H25Cl6O8P2+ 1 580.915 -5.01
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  62.9993 357 28
  65.0393 254.7 20
  160.9743 202.3 16
  222.9694 499 40
  234.9692 2199.9 176
  260.9838 842.1 67
  284.9581 778.3 62
  296.9607 3347 268
  358.9541 12461.6 999
  359.9557 520.3 41
  580.9121 1894.3 151
//