ACCESSION: MSBNK-LCSB-LU082503
RECORD_TITLE: Triphenylphosphine oxide; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 825
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8871
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8868
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Triphenylphosphine oxide
CH$NAME: diphenylphosphorylbenzene
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₁₅OP
CH$EXACT_MASS: 278.0861
CH$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

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 16.902 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 279.0933
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 47840857
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 2.99.2

PK$SPLASH: splash10-004i-0090000000-fd85dd3758b32bcfecb2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 1.32
  77.0389 C6H5+ 1 77.0386 4.27
  95.0491 C6H7O+ 1 95.0491 -0.62
  128.0621 C10H8+ 1 128.0621 0.65
  129.0697 C10H9+ 1 129.0699 -0.99
  154.0779 C12H10+ 1 154.0777 0.99
  171.0353 C11H8P+ 1 171.0358 -2.9
  173.0515 C11H10P+ 1 173.0515 -0.01
  183.0359 C12H8P+ 1 183.0358 0.65
  185.0518 C12H10P+ 1 185.0515 1.92
  199.031 C12H8OP+ 1 199.0307 1.6
  201.0464 C12H10OP+ 1 201.0464 -0.03
  202.0552 C12H11OP+ 1 202.0542 4.83
  278.0853 C18H15OP+ 1 278.0855 -0.69
  279.0932 C18H16OP+ 1 279.0933 -0.4
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  53.0386 20094.5 1
  77.0389 70454 4
  95.0491 37109.9 2
  128.0621 29617.5 1
  129.0697 19566.4 1
  154.0779 23012.1 1
  171.0353 44110.7 2
  173.0515 501989.6 28
  183.0359 60119.4 3
  185.0518 32451.2 1
  199.031 18068.4 1
  201.0464 7392485 421
  202.0552 36755.7 2
  278.0853 18086.3 1
  279.0932 17530054 999
//