ACCESSION: MSBNK-Antwerp_Univ-AN118807
RECORD_TITLE: Tetrekis(2-chlorethyl) dichloroisopentyldiphosphate; LC-ESI-QTOF; MS2; CE: 35eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 62-989
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.111 min

MS$FOCUSED_ION: BASE_PEAK 582.9129
MS$FOCUSED_ION: PRECURSOR_M/Z 580.915
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 20821.83
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$SPLASH: splash10-001j-5290000000-c4706c6893108a890ffa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.9998 C2H4Cl+ 2 62.9996 2.89
  65.0388 C5H5+ 1 65.0386 3.19
  74.9995 C2H4OP+ 2 74.9994 0.69
  98.9841 H4O4P+ 2 98.9842 -0.66
  101.0148 C4H6OP+ 2 101.0151 -2.94
  124.9991 C2H6O4P+ 3 124.9998 -6
  160.9749 CH7O5P2+ 6 160.9763 -8.76
  163.0164 C6H8ClO3+ 6 163.0156 4.58
  198.9909 Cl3H14O5+ 8 198.9901 3.71
  234.9686 C4H10ClO5P2+ 12 234.9687 -0.33
  260.9844 C7H12Cl2O4P+ 17 260.9845 -0.28
  296.9606 C6H13Cl2O5P2+ 17 296.961 -1.4
  358.9458 C11H17Cl6+ 19 358.9456 0.68
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  62.9998 1479.5 206
  65.0388 1851.4 258
  74.9995 218.7 30
  98.9841 2023.6 282
  101.0148 708.3 98
  124.9991 1045.6 145
  160.9749 411.7 57
  163.0164 400.5 55
  198.9909 381.1 53
  234.9686 7167.3 999
  260.9844 477.8 66
  296.9606 2071.1 288
  358.9458 233.9 32
//