ACCESSION: MSBNK-Athens_Univ-AU246404
RECORD_TITLE: Triphenylphosphate; 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 2464

CH$NAME: Triphenylphosphate
CH$NAME: triphenyl phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₁₅O₄P
CH$EXACT_MASS: 326.0707956
CH$SMILES: O=P(OC1=CC=CC=C1)(OC1=CC=CC=C1)OC1=CC=CC=C1
CH$IUPAC: InChI=1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H
CH$LINK: CAS 115-86-6
CH$LINK: CHEBI 35033
CH$LINK: KEGG C14235
CH$LINK: PUBCHEM CID:8289
CH$LINK: INCHIKEY XZZNDPSIHUTMOC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 7988
CH$LINK: COMPTOX DTXSID1021952

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 11.069 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$FOCUSED_ION: BASE_PEAK 327.0775
MS$FOCUSED_ION: PRECURSOR_M/Z 327.0781
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$SPLASH: splash10-0udi-0960000000-21e36698c08f59c8c53f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  138.994 C6H4O2P+ 1 138.9943 -2.65
  139.0523 C4H12O3P+ 2 139.0519 3.02
  141.0684 C4H14O3P+ 2 141.0675 6.53
  145.0643 C10H9O+ 2 145.0648 -3.61
  150.0458 C12H6+ 2 150.0464 -3.89
  151.0533 C12H7+ 2 151.0542 -6.21
  152.0612 C12H8+ 2 152.0621 -5.89
  153.0682 C12H9+ 2 153.0699 -11.11
  154.0716 C11[13]CH9+ 1 154.0738 -14.05
  155.0597 C8H12OP+ 1 155.062 -15.15
  157.0027 C6H6O3P+ 1 157.0049 -14.02
  168.056 C12H8O+ 2 168.057 -5.92
  169.0631 C12H9O+ 2 169.0648 -9.74
  170.0686 C11[13]CH9O+ 1 170.0687 -0.73
  171.0789 C5H16O4P+ 2 171.0781 4.63
  175.0145 C6H8O4P+ 2 175.0155 -5.7
  179.0601 C10H12OP+ 1 179.062 -10.8
  180.0659 C10H13OP+ 1 180.0699 -21.88
  181.0765 C10H14OP+ 1 181.0777 -6.63
  187.0299 C11H8OP+ 1 187.0307 -4.22
  188.0376 C10[13]CH8OP+ 1 188.0346 15.63
  189.0438 C11H10OP+ 1 189.0464 -13.63
  193.0266 C13H5O2+ 1 193.0284 -9.11
  202.0767 C16H10+ 2 202.0777 -4.81
  203.0845 C16H11+ 2 203.0855 -4.96
  215.0249 C12H8O2P+ 1 215.0256 -3.56
  216.0294 C11[13]CH8O2P+ 1 216.0295 -0.79
  226.0762 C11H15O3P+ 2 226.0753 3.98
  227.085 C18H11+ 2 227.0855 -2.34
  228.0927 C18H12+ 1 228.0934 -2.66
  229.0982 C17[13]CH12+ 1 229.0973 3.94
  233.0353 C12H10O3P+ 1 233.0362 -3.93
  234.0399 C11[13]CH10O3P+ 1 234.0401 -0.98
  244.091 C18H12O+ 1 244.0883 11.32
  251.0459 C12H12O4P+ 1 251.0468 -3.36
  252.0495 C11[13]CH12O4P+ 1 252.0507 -4.53
  291.0603 C18H12O2P+ 2 291.0569 11.48
  327.078 C18H16O4P+ 1 327.0781 -0.24
  328.0801 C17[13]CH16O4P+ 1 328.082 -5.8
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  138.994 1352 31
  139.0523 384 8
  141.0684 656 15
  145.0643 328 7
  150.0458 472 11
  151.0533 1708 39
  152.0612 42696 999
  153.0682 20684 483
  154.0716 2720 63
  155.0597 736 17
  157.0027 588 13
  168.056 12456 291
  169.0631 6004 140
  170.0686 808 18
  171.0789 880 20
  175.0145 3192 74
  179.0601 2048 47
  180.0659 348 8
  181.0765 356 8
  187.0299 2712 63
  188.0376 364 8
  189.0438 352 8
  193.0266 304 7
  202.0767 1180 27
  203.0845 396 9
  215.0249 9860 230
  216.0294 1524 35
  226.0762 648 15
  227.085 2584 60
  228.0927 9544 223
  229.0982 3040 71
  233.0353 22108 517
  234.0399 2916 68
  244.091 428 10
  251.0459 17660 413
  252.0495 2304 53
  291.0603 452 10
  327.078 1916 44
  328.0801 540 12
//