ACCESSION: MSBNK-Eawag-EQ358706
RECORD_TITLE: Triphenylphosphine oxide; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-00xr-8900000000-671e6c5ce1e2a115455a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.43
51.0229 C4H3+ 1 51.0229 -0.72
53.0022 C3HO+ 1 53.0022 -0.21
53.0386 C4H5+ 1 53.0386 0.25
53.9974 C2NO+ 1 53.9974 -0.74
55.0178 C3H3O+ 1 55.0178 -0.38
55.0542 C4H7+ 1 55.0542 0.06
57.0699 C4H9+ 1 57.0699 0.23
59.0491 C3H7O+ 1 59.0491 -0.02
62.9995 CH4OP+ 1 62.9994 1.94
65.0386 C5H5+ 1 65.0386 -0.1
67.0542 C5H7+ 1 67.0542 -0.55
68.997 C3HO2+ 1 68.9971 -1.1
69.0335 C4H5O+ 1 69.0335 0.71
69.0698 C5H9+ 1 69.0699 -1.26
71.0127 C3H3O2+ 1 71.0128 -1.21
71.0855 C5H11+ 1 71.0855 0.05
74.0964 C4H12N+ 1 74.0964 -0.89
77.0385 C6H5+ 1 77.0386 -0.86
79.0177 C5H3O+ 1 79.0178 -1.53
79.0542 C6H7+ 1 79.0542 -0.21
80.0256 C5H4O+ 1 80.0257 -1.08
81.0334 C5H5O+ 1 81.0335 -0.76
83.049 C5H7O+ 1 83.0491 -1.34
87.0443 C4H7O2+ 1 87.0441 2.46
91.0543 C7H7+ 1 91.0542 0.48
93.0335 C6H5O+ 1 93.0335 0.42
95.0045 C5H4P+ 1 95.0045 0.18
95.0491 C6H7O+ 1 95.0491 -0.01
97.0076 C8H+ 1 97.0073 3.64
98.0362 C5H6O2+ 2 98.0362 -0.11
105.0334 C7H5O+ 1 105.0335 -1.06
105.0447 C6H5N2+ 1 105.0447 0.24
108.0204 C6H4O2+ 2 108.0206 -2.04
110.0965 C7H12N+ 2 110.0964 0.58
111.044 C6H7O2+ 2 111.0441 -0.14
113.0151 C5H6OP+ 1 113.0151 -0.25
115.0542 C9H7+ 1 115.0542 -0.49
119.0856 C9H11+ 1 119.0855 0.95
121.0284 C7H5O2+ 2 121.0284 0.28
121.0396 C6H5N2O+ 1 121.0396 -0.16
122.0367 C3H9NO2P+ 2 122.0365 1.22
122.9992 C6H4OP+ 1 122.9994 -1.93
125.0149 C6H6OP+ 1 125.0151 -1.34
128.062 C10H8+ 1 128.0621 -0.25
129.0699 C10H9+ 1 129.0699 -0.05
133.0201 C8H6P+ 1 133.0202 -0.4
141.01 C6H6O2P+ 1 141.01 0.34
141.0698 C11H9+ 1 141.0699 -0.69
152.062 C12H8+ 1 152.0621 -0.47
153.0699 C12H9+ 1 153.0699 0.15
154.0776 C12H10+ 1 154.0777 -0.4
170.0277 C11H7P+ 1 170.028 -1.46
171.0357 C11H8P+ 1 171.0358 -0.6
173.0515 C11H10P+ 1 173.0515 0.21
183.0359 C12H8P+ 1 183.0358 0.42
201.0464 C12H10OP+ 1 201.0464 0.06
219.0571 C12H12O2P+ 1 219.0569 0.67
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
50.0151 2555.1 5
51.0229 2745 6
53.0022 6165.5 13
53.0386 8380.1 18
53.9974 735.6 1
55.0178 3980.5 8
55.0542 2727.6 6
57.0699 35360.6 79
59.0491 3059 6
62.9995 1645.7 3
65.0386 446208.2 999
67.0542 2507.7 5
68.997 1635 3
69.0335 496.2 1
69.0698 916.9 2
71.0127 477 1
71.0855 647.7 1
74.0964 722.9 1
77.0385 5381.8 12
79.0177 819.6 1
79.0542 4189.5 9
80.0256 622.6 1
81.0334 855.4 1
83.049 2383.7 5
87.0443 695.4 1
91.0543 2501.2 5
93.0335 83962.1 187
95.0045 11603 25
95.0491 26594.5 59
97.0076 449.4 1
98.0362 11338.7 25
105.0334 908.2 2
105.0447 18044.4 40
108.0204 714.4 1
110.0965 511.6 1
111.044 76244.3 170
113.0151 738.2 1
115.0542 811.8 1
119.0856 456.9 1
121.0284 353678.5 791
121.0396 221713.8 496
122.0367 1414.1 3
122.9992 664.5 1
125.0149 892.1 1
128.062 7632.7 17
129.0699 6003.1 13
133.0201 3849.9 8
141.01 2918.4 6
141.0698 2431.6 5
152.062 908.4 2
153.0699 2247.9 5
154.0776 4114.9 9
170.0277 581.9 1
171.0357 9637.5 21
173.0515 11296.4 25
183.0359 7912 17
201.0464 589.1 1
219.0571 12914.8 28
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