ACCESSION: MSBNK-Antwerp_Univ-AN118804
RECORD_TITLE: Tetrekis(2-chlorethyl) dichloroisopentyldiphosphate; LC-ESI-QTOF; MS2; CE: 20eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 62-1138
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.146 min

MS$FOCUSED_ION: BASE_PEAK 604.8951
MS$FOCUSED_ION: PRECURSOR_M/Z 580.915
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 12603.11
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$SPLASH: splash10-0a4j-1097000000-3c1a1f448aac4b70eb9e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.999 CH4OP+ 2 62.9994 -7.52
  75.0009 C3H4Cl+ 2 74.9996 16.82
  101.0148 C4H6OP+ 2 101.0151 -2.36
  222.9697 C5H10Cl3O3+ 8 222.969 3.15
  234.9694 C6H10Cl3O3+ 11 234.969 1.84
  296.9613 C8H13Cl4O3+ 16 296.9613 -0.1
  358.9532 C8H16Cl3O5P2+ 17 358.9533 -0.2
  359.9653 C7H23Cl5OP2+ 16 359.9661 -2.37
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  62.999 284.2 75
  75.0009 245.1 64
  101.0148 254.7 67
  222.9697 272 71
  234.9694 1598.8 422
  296.9613 2834.3 749
  358.9532 3779.7 999
  359.9653 217 57
//