ACCESSION: MSBNK-Antwerp_Univ-AN117119
RECORD_TITLE: Tris(2-chloroisopropyl)phosphate; LC-ESI-QTOF; MS2; CE: 40eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 57-700
AC$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 3877.77
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$SPLASH: splash10-0002-9700000000-5522b653674c22884eaf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0708 C4H9+ 1 57.0699 16.33
  80.9739 CH2ClO2+ 2 80.9738 1.09
  98.9844 CH4ClO3+ 3 98.9843 0.81
  104.9289 CCl2Na+ 2 104.9269 18.84
  118.9197 Cl2H2OP+ 2 118.9215 -15.15
  136.9313 C4ClNaP+ 3 136.9318 -3.7
  198.8855 CH3Cl3O3P+ 1 198.888 -12.56
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  57.0708 263.8 268
  80.9739 257.8 262
  98.9844 979.8 999
  104.9289 206.7 210
  118.9197 265.9 271
  136.9313 232.2 236
  198.8855 599.6 611
//