ACCESSION: MSBNK-Antwerp_Univ-AN119101
RECORD_TITLE: Bis(2-chloroethyl) phosphate; LC-ESI-QTOF; MS2; CE: 5eV; R=7000; [M+H]+
DATE: 2021.08.11
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 1191
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: Bis(2-chloroethyl) phosphate
CH$NAME: bis(2-chloroethyl) hydrogen phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₄H₉Cl₂O₄P
CH$EXACT_MASS: 221.9616
CH$SMILES: C(CCl)OP(=O)(O)OCCCl
CH$IUPAC: InChI=1S/C4H9Cl2O4P/c5-1-3-9-11(7,8)10-4-2-6/h1-4H2,(H,7,8)
CH$LINK: CAS 3040-56-0
CH$LINK: CHEBI 166471
CH$LINK: PUBCHEM CID:76438
CH$LINK: INCHIKEY PMGHIGLOERPWGC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 68910
CH$LINK: COMPTOX DTXSID50184485

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$MASS_SPECTROMETRY: COLLISION_ENERGY 5 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 63-225
AC$CHROMATOGRAPHY: COLUMN_NAME ZORBAX Extend-C18 3.5um, 2.1x50mm, Agilent Technologies
AC$CHROMATOGRAPHY: FLOW_GRADIENT 80/20 at 0 min, 80/20 at 0.5 min, 5/95 at 6 min, 5/95 at 7 min, 80/20 at 7.1 min, 80/20 at 10 min
AC$CHROMATOGRAPHY: FLOW_RATE 350 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.929 min

MS$FOCUSED_ION: BASE_PEAK 222.9697
MS$FOCUSED_ION: PRECURSOR_M/Z 222.9688
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 12075.68
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$SPLASH: splash10-03ka-9540000000-29634e76f6bbabd067b7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.0009 C2H4Cl+ 2 62.9996 19.81
  98.9853 CH4ClO3+ 2 98.9843 9.34
  124.9992 C2H6O4P+ 2 124.9998 -5.17
  160.9765 C2H7ClO4P+ 2 160.9765 0.14
  222.969 C4H10Cl2O4P+ 1 222.9688 0.92
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  63.0009 2134.1 604
  98.9853 3527.5 999
  124.9992 462.2 130
  160.9765 2957.4 837
  222.969 2596.1 735
//