ACCESSION: MSBNK-Antwerp_Univ-AN117304
RECORD_TITLE: Tris(1,3-dichloro-2-propyl)phosphate; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+H]+
DATE: 2021.09.04
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 1173
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: Tris(1,3-dichloro-2-propyl)phosphate
CH$NAME: tris(1,3-dichloropropan-2-yl) phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₅Cl₆O₄P
CH$EXACT_MASS: 427.8839
CH$SMILES: C(C(CCl)OP(=O)(OC(CCl)CCl)OC(CCl)CCl)Cl
CH$IUPAC: InChI=1S/C9H15Cl6O4P/c10-1-7(2-11)17-20(16,18-8(3-12)4-13)19-9(5-14)6-15/h7-9H,1-6H2
CH$LINK: CAS 13674-87-8
CH$LINK: CHEBI 143729
CH$LINK: PUBCHEM CID:26177
CH$LINK: INCHIKEY ASLWPAWFJZFCKF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 24388
CH$LINK: COMPTOX DTXSID9026261

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 66-1493
AC$CHROMATOGRAPHY: COLUMN_NAME InfinityLab Poroshell 120 EC-C18 2.7µm, 3x100mm, Agilent Technologies
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 50/50 at 3 min, 20/80 at 5 min, 2/98 at 16 min, 2/98 at 17 min, 95/5 at 17.1 min, 95/5 at 21 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.421 min

MS$FOCUSED_ION: BASE_PEAK 430.8887
MS$FOCUSED_ION: PRECURSOR_M/Z 428.8912
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 39411.45
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$SPLASH: splash10-0002-9000000000-9f61dcbdfe358eaa9b8e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  75.0001 C3H4Cl+ 2 74.9996 5.99
  80.9738 CH2ClO2+ 2 80.9738 0.3
  98.9842 H4O4P+ 2 98.9842 0.14
  136.9999 C4H6ClO3+ 2 137 -0.56
  208.9531 C3H8Cl2O4P+ 4 208.9532 -0.15
  318.9237 C7H12Cl5O3+ 2 318.9224 4.12
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  75.0001 3254.9 104
  80.9738 796.6 25
  98.9842 31038.3 999
  136.9999 340 10
  208.9531 1798 57
  318.9237 452 14
//