ACCESSION: MSBNK-UFZ-WANA3099213166PH
RECORD_TITLE: Diphenylphosphine oxide; LC-ESI-ITFT; MS2; CE: 70%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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$SPLASH: splash10-0fb9-0970000000-fae43e581ba6e7e5d3aa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0385 C6H5+ 1 77.0386 -1.2
  78.0461 C6H6+ 1 78.0464 -3.8
  79.0542 C6H7+ 1 79.0542 -0.45
  97.0203 C5H6P+ 1 97.0202 1.35
  109.0201 C6H6P+ 1 109.0202 -0.89
  125.0151 C6H6OP+ 1 125.0151 0.4
  183.0359 C12H8P+ 1 183.0358 0.49
  185.0516 C12H10P+ 1 185.0515 0.5
  203.0621 C12H12OP+ 1 203.062 0.37
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  77.0385 10483.2 6
  78.0461 5903.6 3
  79.0542 109367.3 66
  97.0203 20818 12
  109.0201 16512.9 10
  125.0151 1646716.9 999
  183.0359 39554.4 23
  185.0516 10355.7 6
  203.0621 1444607.6 876
//