MassBank Record: MSBNK-KWR-KW108103
ACCESSION: MSBNK-KWR-KW108103
RECORD_TITLE: triphenylphosphineoxide; LC-ESI-ITFT; MS2; CE: 35 eV; R=30000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV FT-MS II
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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$SPLASH: splash10-0udi-0090000000-c352e5102de0cb99e683
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
173.0515 C11H10P+ 1 173.0515 -0.06
201.0463 C12H10OP+ 1 201.0464 -0.41
219.0568 C12H12O2P+ 1 219.0569 -0.82
279.0931 C18H16OP+ 1 279.0933 -0.78
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
173.0515 96312 1
201.0463 72970024 999
219.0568 3551645.5 48
279.0931 15960073 218
//
system version 2.2.6-SNAPSHOT