ACCESSION: MSBNK-Antwerp_Univ-AN117113
RECORD_TITLE: Tris(2-chloroisopropyl)phosphate; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+Na]+
DATE: 2021.09.05
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 1171
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: Tris(2-chloroisopropyl)phosphate
CH$NAME: Tris(1-chloro-2-propyl) phosphate
CH$NAME: tris(1-chloropropan-2-yl) phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₈Cl₃O₄P
CH$EXACT_MASS: 326.0008
CH$SMILES: CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl
CH$IUPAC: InChI=1S/C9H18Cl3O4P/c1-7(4-10)14-17(13,15-8(2)5-11)16-9(3)6-12/h7-9H,4-6H2,1-3H3
CH$LINK: CAS 98112-32-4
CH$LINK: CHEBI 143728
CH$LINK: PUBCHEM CID:26176
CH$LINK: INCHIKEY KVMPUXDNESXNOH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 24387
CH$LINK: COMPTOX DTXSID5026259

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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 77-701
AC$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 7.464 min

MS$FOCUSED_ION: BASE_PEAK 98.9852
MS$FOCUSED_ION: PRECURSOR_M/Z 348.99
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 36701.16
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$SPLASH: splash10-0002-0139000000-7907cf96d6a6b658021e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  139.0159 C4H8ClO3+ 6 139.0156 1.89
  196.9729 C3H8ClNaO4P+ 7 196.9741 -6.09
  215.0254 C7H13Cl2O3+ 4 215.0236 8.1
  272.9823 C7H13Cl3NaO3+ 5 272.9822 0.11
  273.9852 C9H14Cl3OP+ 4 273.9842 3.48
  296.9575 C5H14Cl3NaO4P+ 2 296.9587 -4.16
  348.9906 C9H18Cl3NaO4P+ 1 348.99 1.59
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  139.0159 1613.8 78
  196.9729 763.7 37
  215.0254 281.8 13
  272.9823 6338.3 307
  273.9852 453.2 21
  296.9575 207.9 10
  348.9906 20608.4 999
//