ACCESSION: MSBNK-Athens_Univ-AU249402
RECORD_TITLE: Diphenylphosphine oxide; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2019.04.05
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 2494

CH$NAME: Diphenylphosphine oxide
CH$NAME: phenylphosphonoylbenzene
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₁OP
CH$EXACT_MASS: 202.0547516
CH$SMILES: O=P(C1=CC=CC=C1)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C12H11OP/c13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,14H
CH$LINK: CAS 4559-70-0
CH$LINK: PUBCHEM CID:254003
CH$LINK: INCHIKEY ASUOLLHGALPRFK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 222625

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 6.539 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$FOCUSED_ION: BASE_PEAK 203.0617
MS$FOCUSED_ION: PRECURSOR_M/Z 203.062
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$SPLASH: splash10-0udi-0190000000-30e2a0629abab6f7b52d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  125.0146 C6H6OP+ 1 125.0151 -3.77
  126.0187 C5[13]CH6OP+ 1 126.019 -2.32
  183.0353 C12H8P+ 1 183.0358 -2.76
  203.0619 C12H12OP+ 1 203.062 -0.59
  204.0648 C11[13]CH12OP+ 1 204.0659 -5.6
  205.0687 C10[13]C2H12OP+ 1 205.0693 -3.08
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  125.0146 10180 116
  126.0187 856 9
  183.0353 560 6
  203.0619 87048 999
  204.0648 14852 170
  205.0687 888 10
//