ACCESSION: MSBNK-Athens_Univ-AU247004
RECORD_TITLE: Tris(1-chloro-2-propyl)phosphate; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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$FOCUSED_ION: BASE_PEAK 327.0772
MS$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$SPLASH: splash10-0udi-0930000000-1acb998bce46f300edbc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  128.059 C3H13O3P+ 2 128.0597 -5.38
  138.9935 C6H4O2P+ 4 138.9943 -5.81
  139.999 ClH10O4P+ 4 140 -6.86
  141.0695 C5H14ClO2+ 2 141.0677 13.17
  145.0632 C4H14ClO3+ 2 145.0626 4.33
  150.0457 C6H11ClO2+ 3 150.0442 9.9
  151.0517 C5H12O3P+ 3 151.0519 -1.12
  152.0612 C6H13ClO2+ 3 152.0599 9.01
  153.068 C6H14ClO2+ 3 153.0677 2.17
  154.0718 C5H15O3P+ 2 154.0753 -22.98
  155.0598 C2H17ClO3P+ 4 155.0598 -0.23
  155.0771 C6H17ClP+ 1 155.0751 13.18
  157.0038 CH11Cl2O4+ 3 157.0029 5.91
  168.056 C6H13ClO3+ 3 168.0548 7.2
  169.0628 C6H14ClO3+ 2 169.0626 0.99
  170.0696 C5H15O4P+ 2 170.0702 -3.71
  171.0804 C6H16ClO3+ 2 171.0782 12.36
  175.0141 C6H8O4P+ 2 175.0155 -8
  179.0599 C5H17Cl2O2+ 2 179.06 -0.38
  180.0646 C4H18ClO3P+ 2 180.0677 -16.82
  181.0745 C4H19ClO3P+ 2 181.0755 -5.25
  187.0296 C6H13Cl2O2+ 3 187.0287 4.68
  188.0335 Cl3H19O4+ 3 188.0343 -4.3
  202.0766 C9H15O3P+ 1 202.0753 6.39
  203.0846 C9H16O3P+ 1 203.0832 6.9
  215.025 C7H13Cl2O3+ 3 215.0236 6.31
  216.0278 C6H14ClO4P+ 4 216.0313 -16.14
  233.0353 C7H15Cl2O4+ 1 233.0342 4.91
  234.0399 C7H16Cl2O4+ 1 234.042 -9.25
  235.0399 C7H18Cl2O2P+ 2 235.0416 -7.05
  252.0487 C8H19Cl3O2+ 2 252.0445 16.8
  253.053 C7[13]CH19Cl3O2+ 1 253.0484 18.02
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  128.059 320 7
  138.9935 1216 26
  139.999 608 13
  141.0695 624 13
  145.0632 472 10
  150.0457 648 14
  151.0517 1796 39
  152.0612 45292 999
  153.068 23588 520
  154.0718 2876 63
  155.0598 592 13
  155.0771 352 7
  157.0038 652 14
  168.056 12428 274
  169.0628 6980 153
  170.0696 1304 28
  171.0804 976 21
  175.0141 3244 71
  179.0599 2192 48
  180.0646 448 9
  181.0745 392 8
  187.0296 2288 50
  188.0335 360 7
  202.0766 1044 23
  203.0846 588 12
  215.025 10000 220
  216.0278 2324 51
  233.0353 24052 530
  234.0399 3968 87
  235.0399 444 9
  252.0487 2968 65
  253.053 308 6
//