ACCESSION: MSBNK-CASMI_2016-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, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
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
CH$LINK: COMPTOX
DTXSID2022121
AC$INSTRUMENT: Q Exactive Plus 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 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
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