ACCESSION: MSBNK-LCSB-LU082505
RECORD_TITLE: Triphenylphosphine oxide; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 825
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8840
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8839
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Triphenylphosphine oxide
CH$NAME: diphenylphosphorylbenzene
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H15OP
CH$EXACT_MASS: 278.0861
CH$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
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 16.902 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 279.0933
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 43543565.5
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-0fka-5910000000-d759c0013ae73124c924
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 2.11
51.0229 C4H3+ 1 51.0229 -1.31
53.0386 C4H5+ 1 53.0386 0.6
55.0179 C3H3O+ 1 55.0178 0.47
56.989 C2H2P+ 1 56.9889 2.49
65.0385 C5H5+ 1 65.0386 -1.36
67.0541 C5H7+ 1 67.0542 -1.21
68.9888 C3H2P+ 1 68.9889 -1.55
75.0229 C6H3+ 1 75.0229 0.06
77.0385 C6H5+ 1 77.0386 -0.98
78.0464 C6H6+ 1 78.0464 0.07
79.0542 C6H7+ 1 79.0542 -0.57
81.0335 C5H5O+ 1 81.0335 0.23
81.0699 C6H9+ 1 81.0699 0.6
91.0543 C7H7+ 1 91.0542 0.33
94.0413 C6H6O+ 1 94.0413 0.15
95.0046 C5H4P+ 1 95.0045 0.46
95.0491 C6H7O+ 1 95.0491 -0.22
97.02 C5H6P+ 1 97.0202 -1.22
105.0337 C7H5O+ 1 105.0335 2.44
106.0417 C7H6O+ 1 106.0413 3.9
107.0044 C6H4P+ 1 107.0045 -0.91
107.0493 C7H7O+ 1 107.0491 1.19
108.0123 C6H5P+ 1 108.0123 -0.72
109.0201 C6H6P+ 1 109.0202 -0.26
109.0649 C7H9O+ 1 109.0648 0.9
113.0151 C5H6OP+ 1 113.0151 0.31
115.0543 C9H7+ 1 115.0542 0.3
116.062 C9H8+ 1 116.0621 -0.39
122.9994 C6H4OP+ 1 122.9994 -0.15
125.0151 C6H6OP+ 1 125.0151 0.28
127.0307 C6H8OP+ 1 127.0307 -0.09
128.0621 C10H8+ 1 128.0621 0.05
129.0698 C10H9+ 1 129.0699 -0.28
133.0202 C8H6P+ 1 133.0202 -0.03
141.0699 C11H9+ 1 141.0699 -0.13
145.0203 C9H6P+ 1 145.0202 0.72
147.0358 C9H8P+ 1 147.0358 -0.09
152.062 C12H8+ 1 152.0621 -0.64
153.0698 C12H9+ 1 153.0699 -0.22
154.0777 C12H10+ 1 154.0777 -0.1
155.0856 C12H11+ 1 155.0855 0.31
157.0203 C10H6P+ 1 157.0202 0.67
159.036 C10H8P+ 1 159.0358 0.89
165.0462 C9H10OP+ 1 165.0464 -1.02
168.0572 C12H8O+ 1 168.057 1.1
170.0279 C11H7P+ 1 170.028 -0.24
171.0358 C11H8P+ 1 171.0358 0.13
172.0441 C11H9P+ 1 172.0436 2.81
173.0515 C11H10P+ 1 173.0515 -0.01
183.0359 C12H8P+ 1 183.0358 0.24
185.0517 C12H10P+ 1 185.0515 1.43
186.0227 C11H7OP+ 1 186.0229 -1.22
199.0308 C12H8OP+ 1 199.0307 0.38
201.0464 C12H10OP+ 1 201.0464 0.12
279.0934 C18H16OP+ 1 279.0933 0.15
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
50.0152 23870.8 3
51.0229 58974.9 8
53.0386 1851407.4 271
55.0179 93485.8 13
56.989 16829.7 2
65.0385 10663.9 1
67.0541 9662.8 1
68.9888 63126.8 9
75.0229 10380.5 1
77.0385 1061664.5 155
78.0464 8776.5 1
79.0542 25424.3 3
81.0335 175060.8 25
81.0699 27567.3 4
91.0543 142332.3 20
94.0413 210897.3 30
95.0046 2460756.2 360
95.0491 5134791 752
97.02 18598.8 2
105.0337 150056.1 21
106.0417 12177.9 1
107.0044 105059.8 15
107.0493 8563 1
108.0123 16260.4 2
109.0201 15605.4 2
109.0649 56933.4 8
113.0151 151078.8 22
115.0543 122463.4 17
116.062 15638.2 2
122.9994 358520.7 52
125.0151 254559.5 37
127.0307 26025.3 3
128.0621 1644940.2 241
129.0698 1590777.1 233
133.0202 808037.9 118
141.0699 360661.9 52
145.0203 62850.5 9
147.0358 294869.8 43
152.062 75005.8 10
153.0698 295394.9 43
154.0777 1385594.9 203
155.0856 26399.2 3
157.0203 16753.2 2
159.036 55265.8 8
165.0462 14546.6 2
168.0572 12037.7 1
170.0279 78764.3 11
171.0358 3254959.5 476
172.0441 14981.4 2
173.0515 6817494 999
183.0359 1846608.6 270
185.0517 11054.8 1
186.0227 24676.2 3
199.0308 195193 28
201.0464 3732901.8 546
279.0934 76645.6 11
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