ACCESSION: MSBNK-Athens_Univ-AU247005
RECORD_TITLE: Tris(1-chloro-2-propyl)phosphate; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2019.04.08
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2470

CH$NAME: Tris(1-chloro-2-propyl)phosphate
CH$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: 326.0008287
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: PUBCHEM CID:26176
CH$LINK: INCHIKEY KVMPUXDNESXNOH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 24387
CH$LINK: COMPTOX DTXSID5026259

AC$INSTRUMENT: Bruker maXis Impact
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.158 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 327.0777
MS$FOCUSED_ION: PRECURSOR_M/Z 327.0081
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0uxr-0910000000-21a658c1008506b5bb51
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  150.0432 C5H11O3P+ 3 150.044 -5.75
  151.0544 C6H12ClO2+ 2 151.052 15.7
  152.0611 C6H13ClO2+ 3 152.0599 8.37
  153.0664 Cl2H19O4+ 3 153.0655 5.79
  155.0607 C3H17Cl2O2+ 4 155.06 4.43
  168.0562 C6H13ClO3+ 3 168.0548 8.72
  169.0623 C5H14O4P+ 2 169.0624 -0.68
  170.0698 C5H15O4P+ 2 170.0702 -2.51
  175.0149 C6H8O4P+ 2 175.0155 -3.14
  179.0584 C4H17ClO3P+ 2 179.0598 -7.76
  187.0286 C6H13Cl2O2+ 3 187.0287 -0.42
  202.0788 C9H15O3P+ 1 202.0753 17.24
  215.0239 C7H13Cl2O3+ 3 215.0236 1.32
  233.0345 C7H15Cl2O4+ 1 233.0342 1.3
  234.0388 C7H16Cl2O4+ 3 234.042 -13.64
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  150.0432 368 30
  151.0544 812 68
  152.0611 11864 999
  153.0664 2724 229
  155.0607 320 26
  168.0562 4440 373
  169.0623 1688 142
  170.0698 316 26
  175.0149 688 57
  179.0584 768 64
  187.0286 980 82
  202.0788 368 30
  215.0239 1328 111
  233.0345 1372 115
  234.0388 336 28
//