ACCESSION: MSBNK-Eawag-EQ358707
RECORD_TITLE: Triphenylphosphine oxide; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$SPLASH: splash10-014i-9200000000-1f8525da952d7086c999
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.43
51.023 C4H3+ 1 51.0229 0.46
53.0022 C3HO+ 1 53.0022 0.36
53.0386 C4H5+ 1 53.0386 0.44
53.9975 C2NO+ 1 53.9974 0.18
55.0179 C3H3O+ 1 55.0178 0.34
55.0542 C4H7+ 1 55.0542 0.06
57.0699 C4H9+ 1 57.0699 0.23
59.0492 C3H7O+ 1 59.0491 0.66
65.0386 C5H5+ 1 65.0386 -0.1
67.0542 C5H7+ 1 67.0542 -0.84
68.9889 C3H2P+ 1 68.9889 0.68
77.0385 C6H5+ 1 77.0386 -0.47
79.0542 C6H7+ 1 79.0542 -0.21
81.0336 C5H5O+ 1 81.0335 0.73
83.0491 C5H7O+ 1 83.0491 -0.86
91.0543 C7H7+ 1 91.0542 0.59
93.0335 C6H5O+ 1 93.0335 0.31
95.0045 C5H4P+ 1 95.0045 0.18
95.0491 C6H7O+ 1 95.0491 0.09
97.0076 C8H+ 1 97.0073 3.13
98.0362 C5H6O2+ 2 98.0362 0.2
105.0447 C6H5N2+ 1 105.0447 0.15
107.0045 C6H4P+ 1 107.0045 0.34
111.044 C6H7O2+ 2 111.0441 -0.05
115.0543 C9H7+ 1 115.0542 0.29
121.0284 C7H5O2+ 2 121.0284 0.03
121.0396 C6H5N2O+ 1 121.0396 0.01
128.062 C10H8+ 1 128.0621 -0.33
129.0699 C10H9+ 1 129.0699 0.26
133.0202 C8H6P+ 1 133.0202 -0.02
141.0699 C11H9+ 1 141.0699 0.17
152.062 C12H8+ 1 152.0621 -0.27
153.0699 C12H9+ 1 153.0699 -0.11
154.0778 C12H10+ 1 154.0777 0.9
157.0202 C10H6P+ 1 157.0202 0.11
170.0279 C11H7P+ 1 170.028 -0.7
171.036 C11H8P+ 1 171.0358 1.21
183.0359 C12H8P+ 1 183.0358 0.31
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
50.0151 4074.2 5
51.023 9572.6 12
53.0022 15875 21
53.0386 7790.3 10
53.9975 3470.3 4
55.0179 3163.3 4
55.0542 2245.1 2
57.0699 7944.5 10
59.0492 1312.6 1
65.0386 748289.1 999
67.0542 2798.2 3
68.9889 2225 2
77.0385 11479.2 15
79.0542 2625.1 3
81.0336 1575.9 2
83.0491 3739 4
91.0543 2897.6 3
93.0335 26975.8 36
95.0045 7835.9 10
95.0491 24449.3 32
97.0076 876.7 1
98.0362 2596.9 3
105.0447 17323.3 23
107.0045 840.2 1
111.044 36765.7 49
115.0543 1837.8 2
121.0284 54641.1 72
121.0396 82717.9 110
128.062 7357.9 9
129.0699 1748.5 2
133.0202 2659.9 3
141.0699 1507.3 2
152.062 4079.6 5
153.0699 4398.6 5
154.0778 831.8 1
157.0202 1421.5 1
170.0279 3001.4 4
171.036 3209.6 4
183.0359 2984.6 3
//
