ACCESSION: MSBNK-Athens_Univ-AU247001
RECORD_TITLE: Tris(1-chloro-2-propyl)phosphate; LC-ESI-QTOF; MS2; CE: 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 9.479 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$FOCUSED_ION: BASE_PEAK 327.0077
MS$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$SPLASH: splash10-0umi-0694000000-604d07095b4133f9c209
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  174.9909 C3H9ClO4P+ 3 174.9921 -7.34
  175.995 C2[13]CH9ClO4P+ 1 175.9961 -6.13
  176.9888 C3H9[37]ClO4P+ 1 176.9897 -5.43
  193.0019 C4H11Cl2O4+ 2 193.0029 -4.91
  250.9995 C6H14Cl2O4P+ 2 251.0001 -2.44
  252.0024 C5[13]CH14Cl2O4P+ 1 252.004 -6.29
  252.9975 C6H14Cl[37]ClO4P+ 1 252.9977 -1.07
  254.001 C3H18Cl3O4P+ 2 254.0003 2.65
  254.9965 C6H14Cl3O4+ 1 254.9952 5.15
  327.0076 C9H19Cl3O4P+ 1 327.0081 -1.45
  328.0135 C8[13]CH19Cl3O4P+ 1 328.012 4.41
  329.0051 C9H19Cl2[37]ClO4P+ 1 329.0057 -1.92
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  174.9909 37660 895
  175.995 1196 28
  176.9888 6248 148
  193.0019 696 16
  250.9995 42020 999
  252.0024 2628 62
  252.9975 17928 426
  254.001 648 15
  254.9965 300 7
  327.0076 14964 355
  328.0135 1756 41
  329.0051 13712 325
//