ACCESSION: MSBNK-Antwerp_Univ-AN118810
RECORD_TITLE: Tetrekis(2-chlorethyl) dichloroisopentyldiphosphate; LC-ESI-QTOF; MS2; CE: 50eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-959
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.111 min

MS$FOCUSED_ION: BASE_PEAK 582.9123
MS$FOCUSED_ION: PRECURSOR_M/Z 580.915
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 15313.32
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$SPLASH: splash10-02ta-9100000000-d30b6789593073bfa1c7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.9999 C2H4Cl+ 2 62.9996 5.28
  65.0389 C5H5+ 1 65.0386 5.26
  74.9983 C2H4OP+ 2 74.9994 -15.35
  80.9743 CH2ClO2+ 2 80.9738 6.97
  83.0493 C5H7O+ 1 83.0491 2.07
  98.9842 H4O4P+ 2 98.9842 0.32
  110.9839 CH4O4P+ 2 110.9842 -2.33
  116.9513 CH3Cl2O2+ 2 116.9505 7.52
  122.9842 C2H4O4P+ 2 122.9842 0.03
  163.0144 Cl2H13O5+ 4 163.0135 5.65
  234.9693 C6H10Cl3O3+ 11 234.969 1.28
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  62.9999 2042.1 497
  65.0389 4100.6 999
  74.9983 421.1 102
  80.9743 446 108
  83.0493 663.1 161
  98.9842 3757.3 915
  110.9839 519 126
  116.9513 234.7 57
  122.9842 270.8 65
  163.0144 284 69
  234.9693 619.1 150
//