ACCESSION: MSBNK-UFZ-WANA3099237762PH
RECORD_TITLE: Diphenylphosphine oxide; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Diphenylphosphine oxide
CH$NAME: Diphenylphosphinyl radical
CH$NAME: phenylphosphonoylbenzene
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₁OP
CH$EXACT_MASS: 202.054751602
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
CH$LINK: COMPTOX DTXSID60422562

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-215
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.786 min

MS$FOCUSED_ION: BASE_PEAK 203.0627
MS$FOCUSED_ION: PRECURSOR_M/Z 203.062
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 23261340
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2

PK$SPLASH: splash10-004i-1930000000-50df026da783a249afd3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0385 C6H5+ 1 77.0386 -1.01
  78.0463 C6H6+ 1 78.0464 -0.68
  79.0542 C6H7+ 1 79.0542 -0.94
  95.049 C6H7O+ 1 95.0491 -1.85
  97.0201 C5H6P+ 1 97.0202 -0.22
  109.0201 C6H6P+ 1 109.0202 -0.96
  125.0151 C6H6OP+ 1 125.0151 -0.21
  183.0358 C12H8P+ 1 183.0358 0.08
  185.0523 C12H10P+ 1 185.0515 4.62
  203.062 C12H12OP+ 1 203.062 -0.15
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  77.0385 27142.4 26
  78.0463 13537.5 13
  79.0542 83195.6 82
  95.049 4351.3 4
  97.0201 28659.9 28
  109.0201 20556.4 20
  125.0151 1009351.4 999
  183.0358 53149.1 52
  185.0523 7722.4 7
  203.062 375795.6 371
//