ACCESSION: MSBNK-Athens_Univ-AU247002
RECORD_TITLE: Tris(1-chloro-2-propyl)phosphate; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2019.04.05
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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 9.547 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$FOCUSED_ION: BASE_PEAK 327.0078
MS$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$SPLASH: splash10-00di-0910000000-2a4563e10c19c1aded3d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  174.9908 C3H9ClO4P+ 3 174.9921 -7.77
  175.9965 C2[13]CH9ClO4P+ 1 175.9961 2.69
  176.9886 C3H9[37]ClO4P+ 1 176.9897 -6.52
  250.9996 C6H14Cl2O4P+ 2 251.0001 -2.26
  252.9964 C6H14Cl[37]ClO4P+ 1 252.9977 -5.4
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  174.9908 15352 999
  175.9965 740 48
  176.9886 3128 203
  250.9996 1564 101
  252.9964 1048 68
//