ACCESSION: MSBNK-Athens_Univ-AU247003
RECORD_TITLE: Tris(1-chloro-2-propyl)phosphate; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 11.019 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$FOCUSED_ION: BASE_PEAK 327.0773
MS$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$SPLASH: splash10-0ue9-0970000000-07559d6d4751873b4ce9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  138.9952 C7H4ClO+ 4 138.9945 4.83
  141.0686 C5H14ClO2+ 2 141.0677 6.36
  150.0458 C6H11ClO2+ 2 150.0442 10.6
  151.0543 C6H12ClO2+ 2 151.052 15.21
  152.0609 C6H13ClO2+ 3 152.0599 6.68
  153.0687 C6H14ClO2+ 3 153.0677 6.45
  154.0725 C5H15O3P+ 2 154.0753 -18.47
  155.0596 C2H17ClO3P+ 4 155.0598 -1.29
  157.0046 C6H6O3P+ 3 157.0049 -1.75
  168.0564 C6H13ClO3+ 3 168.0548 9.45
  169.0627 C6H14ClO3+ 2 169.0626 0.4
  170.0696 C5H15O4P+ 2 170.0702 -3.84
  171.0794 C6H16ClO3+ 2 171.0782 6.88
  172.0845 C5H17O4P+ 2 172.0859 -7.83
  175.0145 C6H8O4P+ 2 175.0155 -5.84
  179.0593 C4H17ClO3P+ 2 179.0598 -2.96
  180.0626 C5H19Cl2P+ 1 180.0596 16.62
  181.0749 C4H19ClO3P+ 2 181.0755 -3.21
  187.0293 C6H13Cl2O2+ 3 187.0287 3.04
  202.0752 C9H15O3P+ 1 202.0753 -0.68
  203.0833 C9H16O3P+ 1 203.0832 0.54
  205.042 C6H15Cl2O3+ 2 205.0393 13.34
  215.0244 C7H13Cl2O3+ 3 215.0236 3.63
  216.0305 C6H14ClO4P+ 2 216.0313 -3.65
  233.0355 C7H15Cl2O4+ 1 233.0342 5.67
  234.0381 C8H17Cl3O+ 3 234.0339 17.62
  235.0396 C7[13]CH17Cl3O+ 1 235.0379 7.3
  252.0486 C8H19Cl3O2+ 2 252.0445 16.12
  253.0532 C7[13]CH19Cl3O2+ 1 253.0484 18.93
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  138.9952 480 10
  141.0686 368 7
  150.0458 436 9
  151.0543 812 17
  152.0609 25608 545
  153.0687 35148 748
  154.0725 4568 97
  155.0596 388 8
  157.0046 372 7
  168.0564 2924 62
  169.0627 3388 72
  170.0696 1156 24
  171.0794 4588 97
  172.0845 600 12
  175.0145 2800 59
  179.0593 1448 30
  180.0626 356 7
  181.0749 632 13
  187.0293 764 16
  202.0752 1048 22
  203.0833 536 11
  205.042 368 7
  215.0244 10400 221
  216.0305 2188 46
  233.0355 46892 999
  234.0381 6856 146
  235.0396 796 16
  252.0486 4740 100
  253.0532 612 13
//