MassBank Record: MSBNK-Athens_Univ-AU247203
ACCESSION: MSBNK-Athens_Univ-AU247203
RECORD_TITLE: Triphenylphosphine oxide; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2019.04.08
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2472
CH$NAME: Triphenylphosphine oxide
CH$NAME: diphenylphosphorylbenzene
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H15OP
CH$EXACT_MASS: 278.0860517
CH$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: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$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 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.945 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 279.0928
MS$FOCUSED_ION: PRECURSOR_M/Z 279.0933
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-0fb9-0090000000-8f9f33491c714db3e2d4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
128.062 C10H8+ 1 128.0621 -0.77
154.0786 C12H10+ 1 154.0777 5.73
171.0354 C11H8P+ 1 171.0358 -2.63
173.0504 C11H10P+ 1 173.0515 -6.07
174.0542 C10[13]CH10P+ 1 174.0554 -6.44
183.037 C12H8P+ 1 183.0358 6.47
201.0455 C12H10OP+ 1 201.0464 -4.24
202.0489 C11[13]CH10OP+ 1 202.0503 -6.73
203.0538 C10[13]C2H10OP+ 1 203.0536 0.8
279.093 C18H16OP+ 1 279.0933 -1.26
280.0959 C17[13]CH16OP+ 1 280.0972 -4.65
281.0997 C16[13]C2H16OP+ 1 281.1006 -3.07
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
128.062 544 9
154.0786 740 12
171.0354 860 14
173.0504 5492 91
174.0542 636 10
183.037 968 16
201.0455 47856 792
202.0489 7000 115
203.0538 524 8
279.093 60288 999
280.0959 11272 186
281.0997 820 13
//