ACCESSION: MSBNK-CASMI_2016-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, 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 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
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$CHROMATOGRAPHY: RETENTION_TIME 11.109 min
AC$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
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