ACCESSION: MSBNK-Athens_Univ-AU247204
RECORD_TITLE: Triphenylphosphine oxide; 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 2472

CH$NAME: Triphenylphosphine oxide
CH$NAME: diphenylphosphorylbenzene
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₁₅OP
CH$EXACT_MASS: 278.0860517
CH$SMILES: O=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C18H15OP/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H
CH$LINK: CAS 791-28-6
CH$LINK: CHEBI 36601
CH$LINK: PUBCHEM CID:13097
CH$LINK: INCHIKEY FIQMHBFVRAXMOP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 12549
CH$LINK: COMPTOX DTXSID2022121

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 8.945 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$FOCUSED_ION: BASE_PEAK 279.0927
MS$FOCUSED_ION: PRECURSOR_M/Z 279.0933
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$SPLASH: splash10-0uk9-0890000000-a8097ffbfdf48065b5a6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  122.9978 C6H4OP+ 1 122.9994 -13.27
  125.014 C6H6OP+ 1 125.0151 -8.58
  128.0608 C10H8+ 1 128.0621 -9.92
  129.0689 C10H9+ 1 129.0699 -7.54
  133.0191 C8H6P+ 1 133.0202 -7.92
  141.0687 C11H9+ 1 141.0699 -8.05
  147.0343 C9H8P+ 1 147.0358 -10.01
  153.0692 C12H9+ 1 153.0699 -4.46
  154.0769 C12H10+ 1 154.0777 -5.11
  155.0811 C11[13]CH10+ 1 155.0816 -3.07
  170.0274 C11H7P+ 1 170.028 -3.59
  171.035 C11H8P+ 1 171.0358 -5.04
  173.0503 C11H10P+ 1 173.0515 -6.82
  174.0549 C10[13]CH10P+ 1 174.0554 -2.56
  183.0342 C12H8P+ 1 183.0358 -8.7
  184.0376 C11[13]CH8P+ 1 184.0397 -11.26
  199.0298 C12H8OP+ 1 199.0307 -4.57
  201.0455 C12H10OP+ 1 201.0464 -4.38
  202.0485 C11[13]CH10OP+ 1 202.0503 -8.86
  279.0922 C18H16OP+ 1 279.0933 -4.08
  280.0958 C17[13]CH16OP+ 1 280.0972 -5.16
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  122.9978 1052 27
  125.014 420 11
  128.0608 2320 61
  129.0689 2920 77
  133.0191 1508 39
  141.0687 1100 29
  147.0343 932 24
  153.0692 1056 27
  154.0769 3728 98
  155.0811 584 15
  170.0274 440 11
  171.035 6252 165
  173.0503 17376 459
  174.0549 3244 85
  183.0342 4788 126
  184.0376 556 14
  199.0298 632 16
  201.0455 37804 999
  202.0485 5260 138
  279.0922 4768 125
  280.0958 1196 31
//