ACCESSION: MSBNK-Antwerp_Univ-AN118811
RECORD_TITLE: Tetrekis(2-chlorethyl) dichloroisopentyldiphosphate; LC-ESI-QTOF; MS2; CE: 55eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 63-1292
AC$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 16787.51
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$SPLASH: splash10-02ta-9210000000-a7c9fe6ce83b5de7ef8d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63 C2H4Cl+ 2 62.9996 6.34
  65.0394 C5H5+ 1 65.0386 12.9
  75.0006 C3H4Cl+ 2 74.9996 13.69
  83.0482 C5H7O+ 1 83.0491 -11.4
  98.9843 H4O4P+ 2 98.9842 0.86
  101.0158 C5H6Cl+ 2 101.0153 5.62
  102.0171 H6O6+ 1 102.0159 11.39
  110.983 CH4O4P+ 2 110.9842 -10.34
  124.9997 C2H6O4P+ 3 124.9998 -0.65
  136.9997 C3H6O4P+ 3 136.9998 -1.14
  163.014 Cl2H13O5+ 4 163.0135 3.35
  234.9674 Cl4H15O5+ 10 234.9668 2.38
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  63 2324.8 601
  65.0394 3858 999
  75.0006 491.9 127
  83.0482 217 56
  98.9843 3002 777
  101.0158 1450.2 375
  102.0171 267.8 69
  110.983 622.2 161
  124.9997 267.5 69
  136.9997 261.5 67
  163.014 385.3 99
  234.9674 1796.5 465
//