MassBank Record: SM825001



 Triphenylphosphine oxide; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: SM825001
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 8250

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 11.128 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 279.0931 MS$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$SPLASH: splash10-004i-0090000000-a186e953a4daaf8a3653 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 77.039 C2H8NP+ 1 77.0389 1.54 95.0045 C5H4P+ 1 95.0045 -0.33 95.0491 C6H7O+ 1 95.0491 -0.21 122.9995 C6H4OP+ 1 122.9994 0.52 128.062 C10H8+ 1 128.0621 -0.43 129.0701 C10H9+ 1 129.0699 1.47 141.0101 C6H6O2P+ 1 141.01 0.77 154.0776 C12H10+ 1 154.0777 -0.44 171.036 C11H8P+ 1 171.0358 1.05 173.0516 C11H10P+ 1 173.0515 0.73 183.0358 C12H8P+ 1 183.0358 -0.29 201.0464 C12H10OP+ 1 201.0464 0.35 219.057 C12H12O2P+ 1 219.0569 0.48 233.0727 C13H14O2P+ 1 233.0726 0.38 278.0853 C18H15OP+ 1 278.0855 -0.81 279.0935 C18H16OP+ 1 279.0933 0.58 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 77.039 2613602.2 3 95.0045 1444127.2 1 95.0491 1832401.8 2 122.9995 811779.6 1 128.062 1056071.2 1 129.0701 1403330.9 1 141.0101 2024108.2 2 154.0776 1298672.1 1 171.036 3508372.8 4 173.0516 19788546 25 183.0358 2454539.2 3 201.0464 166159280 211 219.057 189960000 242 233.0727 30514686 38 278.0853 830705.6 1 279.0935 783362816 999 //