ACCESSION: MSBNK-Athens_Univ-AU247206
RECORD_TITLE: Triphenylphosphine oxide; LC-ESI-QTOF; MS2; CE: Ramp 20.8-31.3 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 20.8-31.3 eV
AC$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 8.891 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$FOCUSED_ION: BASE_PEAK 279.0928
MS$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$SPLASH: splash10-004i-0090000000-d37c5005e8eadd6769ae
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  173.0504 C11H10P+ 1 173.0515 -6.24
  201.0455 C12H10OP+ 1 201.0464 -4.51
  202.0488 C11[13]CH10OP+ 1 202.0503 -7.54
  279.093 C18H16OP+ 1 279.0933 -1.19
  280.0962 C17[13]CH16OP+ 1 280.0972 -3.78
  281.0985 C16[13]C2H16OP+ 1 281.1006 -7.51
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  173.0504 2844 23
  201.0455 19940 164
  202.0488 3196 26
  279.093 121064 999
  280.0962 20156 166
  281.0985 2008 16
//