ACCESSION: MSBNK-Antwerp_Univ-AN118809
RECORD_TITLE: Tetrekis(2-chlorethyl) dichloroisopentyldiphosphate; LC-ESI-QTOF; MS2; CE: 45eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 62-1060
AC$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 17865.56
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$SPLASH: splash10-02aj-9240000000-74abdd1897fdf19f69c4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63 C2H4Cl+ 2 62.9996 6.1
  65.0388 C5H5+ 1 65.0386 3.41
  66.0451 C5H6+ 1 66.0464 -19.49
  74.9977 C2H4OP+ 1 74.9994 -23.63
  80.9731 H2O3P+ 2 80.9736 -5.68
  83.0492 C5H7O+ 1 83.0491 0.58
  98.9847 CH4ClO3+ 2 98.9843 4.06
  101.0159 C5H6Cl+ 2 101.0153 6.8
  110.9833 CH4O4P+ 2 110.9842 -8.02
  120.0284 H8O7+ 1 120.0265 15.93
  136.9923 C5H7Cl2+ 3 136.9919 2.89
  142.9668 C3H5Cl2O2+ 5 142.9661 4.98
  163.0155 C5H8O4P+ 4 163.0155 0.26
  234.9681 C4H10ClO5P2+ 12 234.9687 -2.14
  235.97 C11H7ClP2+ 11 235.9706 -2.5
  296.9597 C2H18Cl5O5+ 18 296.9591 2.04
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  63 2539.9 643
  65.0388 2656.7 673
  66.0451 255.5 64
  74.9977 239.3 60
  80.9731 352 89
  83.0492 246.7 62
  98.9847 2711.1 687
  101.0159 1013.6 256
  110.9833 290.3 73
  120.0284 246.2 62
  136.9923 267.9 67
  142.9668 367.9 93
  163.0155 411.4 104
  234.9681 3942.2 999
  235.97 216.8 54
  296.9597 311.8 79
//