MassBank Record: KW108101



 triphenylphosphineoxide; LC-ESI-ITFT; MS2; CE: 35 eV; R=nominal; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KW108101
RECORD_TITLE: triphenylphosphineoxide; LC-ESI-ITFT; MS2; CE: 35 eV; R=nominal; [M+H]+
DATE: 2017.03.12
AUTHORS: , Erik Emke, Andrea Brunner, KWR
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017 KWR watercycle research institute
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1081

CH$NAME: triphenylphosphineoxide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C18H15OP CH$EXACT_MASS: 278.0861 CH$SMILES: O=[P](c1ccccc1)(c2ccccc2)c3ccccc3 CH$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$INSTRUMENT: Orbitrap Classic, Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV IT-MS AC$MASS_SPECTROMETRY: RESOLUTION nominal AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x150mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 0/100 at 40 min, 0/100 at 45 min, 95/5 at 47 min, 95/5 at 52 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 17.809 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05% formic acid
MS$FOCUSED_ION: BASE_PEAK 279.0934 MS$FOCUSED_ION: PRECURSOR_M/Z 279.0933 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.2.0
PK$SPLASH: splash10-00di-0900000000-87d0531c72736a82fe08 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 173.0379 C14H5+ 1 173.0386 -4.07 PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 173.0379 16769.5 999 //

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