ACCESSION: MSBNK-Antwerp_Univ-AN118808
RECORD_TITLE: Tetrekis(2-chlorethyl) dichloroisopentyldiphosphate; LC-ESI-QTOF; MS2; CE: 40eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 63-1458
AC$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 20821.7
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$SPLASH: splash10-001i-7290000000-73b96d483558305cdcf9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.0002 C2H4Cl+ 2 62.9996 9.14
  65.0389 C5H5+ 1 65.0386 4.48
  75.0002 C2H4OP+ 2 74.9994 10.15
  80.9745 CH2ClO2+ 2 80.9738 9.41
  98.984 H4O4P+ 2 98.9842 -1.87
  101.0148 C4H6OP+ 2 101.0151 -2.54
  124.9997 C2H6O4P+ 3 124.9998 -0.66
  160.9748 CH7O5P2+ 5 160.9763 -9.26
  163.0149 C5H8O4P+ 4 163.0155 -3.5
  198.9918 C4H9O5P2+ 7 198.992 -1.02
  234.968 C4H10ClO5P2+ 12 234.9687 -2.56
  260.9826 C2H17Cl4O5+ 17 260.9825 0.57
  296.962 C8H13Cl4O3+ 18 296.9613 2.13
  358.954 C10H16Cl5O3+ 17 358.9537 0.92
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  63.0002 1491.2 216
  65.0389 2319.9 336
  75.0002 505.7 73
  80.9745 258 37
  98.984 2390.2 346
  101.0148 813.7 117
  124.9997 632.3 91
  160.9748 377.3 54
  163.0149 578.1 83
  198.9918 210.7 30
  234.968 6893.1 999
  260.9826 315.1 45
  296.962 826.3 119
  358.954 289.3 41
//