ACCESSION: MSBNK-Antwerp_Univ-AN119701
RECORD_TITLE: Bis(1,3-dichloro-2-propyl) 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 1197
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: Bis(1,3-dichloro-2-propyl) phosphate
CH$NAME: bis(1,3-dichloropropan-2-yl) hydrogen phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₆H₁₁Cl₄O₄P
CH$EXACT_MASS: 317.9149
CH$SMILES: C(C(CCl)OP(=O)(O)OC(CCl)CCl)Cl
CH$IUPAC: InChI=1S/C6H11Cl4O4P/c7-1-5(2-8)13-15(11,12)14-6(3-9)4-10/h5-6H,1-4H2,(H,11,12)
CH$LINK: CAS 72236-72-7
CH$LINK: CHEBI 166469
CH$LINK: PUBCHEM CID:188119
CH$LINK: INCHIKEY NNKRUBFJSSBFSS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 163519
CH$LINK: COMPTOX DTXSID30992969

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 75-1476
AC$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 4.531 min

MS$FOCUSED_ION: BASE_PEAK 320.9196
MS$FOCUSED_ION: PRECURSOR_M/Z 318.9222
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5930.18
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$SPLASH: splash10-0002-9032000000-e48c7c10d2c9b126338d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  98.984 H4O4P+ 2 98.9842 -1.62
  208.9533 C4H8Cl3O3+ 2 208.9534 -0.28
  318.9224 C6H12Cl4O4P+ 1 318.9222 0.76
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  98.984 3137.3 999
  208.9533 1342.8 427
  318.9224 946.3 301
//