MassBank Record: SM881301



 Triphenylphosphine oxide; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: SM881301
RECORD_TITLE: Triphenylphosphine oxide; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8813

CH$NAME: Triphenylphosphine oxide CH$NAME: Diphenylphosphorylbenzene CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C18H15OP CH$EXACT_MASS: 278.08605 CH$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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 11.109 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 279.0929 MS$FOCUSED_ION: PRECURSOR_M/Z 279.0933 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-004i-0090000000-4a3dfef5e0b489b2b9a6 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 77.039 C6H5+ 1 77.0386 4.88 95.0045 C5H4P+ 1 95.0045 -0.17 95.0491 C6H7O+ 1 95.0491 -0.61 128.0621 C10H8+ 1 128.0621 0.05 129.0697 C10H9+ 1 129.0699 -1.02 141.0098 C6H6O2P+ 1 141.01 -1.07 154.0774 C12H10+ 1 154.0777 -1.93 171.0357 C11H8P+ 1 171.0358 -0.46 173.0515 C11H10P+ 1 173.0515 -0.06 183.0357 C12H8P+ 1 183.0358 -0.79 201.0463 C12H10OP+ 1 201.0464 -0.34 219.0569 C12H12O2P+ 1 219.0569 -0.15 233.0725 C13H14O2P+ 1 233.0726 -0.21 278.0856 C18H15OP+ 1 278.0855 0.4 279.0933 C18H16OP+ 1 279.0933 -0.18 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 77.039 2660580.8 3 95.0045 1686122.8 1 95.0491 1796848.4 2 128.0621 1403155.1 1 129.0697 1981625.4 2 141.0098 2206018 2 154.0774 1275669 1 171.0357 3264421.8 3 173.0515 22824944 27 183.0357 3449903 4 201.0463 181014064 214 219.0569 216666144 256 233.0725 33938260 40 278.0856 961708.9 1 279.0933 842304960 999 //