ACCESSION: MSBNK-Eawag-EQ358703
RECORD_TITLE: Triphenylphosphine oxide; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3587
CH$NAME: Triphenylphosphine oxide
CH$NAME: Triphenylphosphineoxide
CH$NAME: (diphenylphosphoroso)benzene
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H15OP
CH$EXACT_MASS: 278.08605
CH$SMILES: C1=CC=C(C=C1)P(=O)(C2=CC=CC=C2)C3=CC=CC=C3
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 391.2839
MS$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 1.9.6
PK$SPLASH: splash10-0ar0-8190000000-bafff690b8b9aa85427a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0149 C4H2+ 1 50.0151 -3.23
51.0228 C4H3+ 1 51.0229 -2.09
53.0022 C3HO+ 1 53.0022 0.55
53.9974 C2NO+ 1 53.9974 -0.74
55.0542 C4H7+ 1 55.0542 -0.3
57.0699 C4H9+ 1 57.0699 0.23
59.0491 C3H7O+ 1 59.0491 -0.02
62.9996 CH4OP+ 1 62.9994 2.89
65.0383 C5H5+ 1 65.0386 -4.71
67.0543 C5H7+ 1 67.0542 1.09
69.0699 C5H9+ 1 69.0699 0.19
71.0855 C5H11+ 1 71.0855 -0.38
74.0965 C4H12N+ 1 74.0964 1.14
76.0306 C6H4+ 1 76.0308 -2.12
77.0385 C6H5+ 1 77.0386 -0.86
79.0542 C6H7+ 1 79.0542 -0.21
81.0699 C6H9+ 1 81.0699 0.66
87.0441 C4H7O2+ 1 87.0441 0.62
91.0541 C7H7+ 1 91.0542 -1.28
93.0337 C6H5O+ 1 93.0335 1.92
95.0856 C7H11+ 1 95.0855 0.88
97.0649 C6H9O+ 1 97.0648 0.6
101.0598 C5H9O2+ 1 101.0597 0.83
105.0336 C7H5O+ 1 105.0335 0.75
107.0853 C8H11+ 1 107.0855 -1.74
109.1013 C8H13+ 1 109.1012 1.5
119.0858 C9H11+ 1 119.0855 1.96
121.0284 C7H5O2+ 2 121.0284 -0.05
121.0396 C6H5N2O+ 1 121.0396 -0.41
123.0439 C7H7O2+ 2 123.0441 -1.27
123.0801 C8H11O+ 1 123.0804 -2.77
123.1167 C9H15+ 1 123.1168 -0.79
141.0098 C6H6O2P+ 1 141.01 -1.08
159.1165 C12H15+ 1 159.1168 -2.24
173.0519 C11H10P+ 1 173.0515 2.64
201.0461 C12H10OP+ 1 201.0464 -1.23
219.057 C12H12O2P+ 1 219.0569 0.44
233.0723 C13H14O2P+ 1 233.0726 -1.3
279.0934 C18H16OP+ 1 279.0933 0.19
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
50.0149 566.5 3
51.0228 1129 6
53.0022 2550.8 13
53.9974 491.2 2
55.0542 592.6 3
57.0699 182457.5 999
59.0491 11387 62
62.9996 998.3 5
65.0383 6173.6 33
67.0543 741 4
69.0699 1858.5 10
71.0855 10127.4 55
74.0965 780.4 4
76.0306 603 3
77.0385 468.7 2
79.0542 7340.3 40
81.0699 702.5 3
87.0441 8229.4 45
91.0541 477.1 2
93.0337 807 4
95.0856 2014.2 11
97.0649 683 3
101.0598 4250.8 23
105.0336 849.9 4
107.0853 628.4 3
109.1013 695.7 3
119.0858 870.1 4
121.0284 18357.9 100
121.0396 2788.8 15
123.0439 584.2 3
123.0801 970.8 5
123.1167 679.9 3
141.0098 496.3 2
159.1165 558.7 3
173.0519 889.2 4
201.0461 9497.7 52
219.057 131376 719
233.0723 3038.3 16
279.0934 108781.6 595
//
