ACCESSION: MSBNK-LCSB-LU082506
RECORD_TITLE: Triphenylphosphine oxide; LC-ESI-QFT; MS2; CE: 90; 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 8827
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8826
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 47958271
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: splash10-0002-9800000000-b737c8f38b3cd8149a56
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.18
51.0229 C4H3+ 1 51.0229 -0.04
53.0386 C4H5+ 1 53.0386 0.6
55.0179 C3H3O+ 1 55.0178 0.61
56.9889 C2H2P+ 1 56.9889 0.01
65.0385 C5H5+ 1 65.0386 -1.01
67.0542 C5H7+ 1 67.0542 -0.53
68.9888 C3H2P+ 1 68.9889 -0.67
75.023 C6H3+ 1 75.0229 0.77
77.0385 C6H5+ 1 77.0386 -0.58
78.0463 C6H6+ 1 78.0464 -1.39
79.0541 C6H7+ 1 79.0542 -1.34
81.0335 C5H5O+ 1 81.0335 0.32
81.0698 C6H9+ 1 81.0699 -0.72
91.0543 C7H7+ 1 91.0542 0.67
94.0414 C6H6O+ 1 94.0413 0.88
95.0046 C5H4P+ 1 95.0045 0.94
95.0491 C6H7O+ 1 95.0491 -0.14
97.02 C5H6P+ 1 97.0202 -1.61
106.0417 C7H6O+ 1 106.0413 3.97
107.0045 C6H4P+ 1 107.0045 -0.55
107.0496 C7H7O+ 1 107.0491 4.33
108.0123 C6H5P+ 1 108.0123 -0.51
109.02 C6H6P+ 1 109.0202 -1.38
109.0649 C7H9O+ 1 109.0648 0.76
113.015 C5H6OP+ 1 113.0151 -0.3
115.0543 C9H7+ 1 115.0542 0.44
116.0621 C9H8+ 1 116.0621 0.53
122.9994 C6H4OP+ 1 122.9994 -0.15
125.0151 C6H6OP+ 1 125.0151 0.22
127.0307 C6H8OP+ 1 127.0307 -0.15
128.0621 C10H8+ 1 128.0621 0.17
129.0698 C10H9+ 1 129.0699 -0.28
133.0202 C8H6P+ 1 133.0202 0.2
141.0699 C11H9+ 1 141.0699 0.09
145.0202 C9H6P+ 1 145.0202 0.29
147.0358 C9H8P+ 1 147.0358 -0.09
152.0621 C12H8+ 1 152.0621 0.36
153.0699 C12H9+ 1 153.0699 -0.02
154.0777 C12H10+ 1 154.0777 0.1
155.0855 C12H11+ 1 155.0855 -0.18
157.0202 C10H6P+ 1 157.0202 -0.01
159.0358 C10H8P+ 1 159.0358 -0.17
165.0462 C9H10OP+ 1 165.0464 -1.02
168.0566 C12H8O+ 1 168.057 -2.17
170.0279 C11H7P+ 1 170.028 -0.24
171.0358 C11H8P+ 1 171.0358 0.04
172.0436 C11H9P+ 1 172.0436 -0.12
173.0515 C11H10P+ 1 173.0515 0.17
183.0359 C12H8P+ 1 183.0358 0.4
186.0227 C11H7OP+ 1 186.0229 -1.22
199.0307 C12H8OP+ 1 199.0307 -0.39
201.0464 C12H10OP+ 1 201.0464 0.2
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
50.0151 43126.9 4
51.0229 81902.6 9
53.0386 3176787.8 360
55.0179 167266.3 18
56.9889 33545.8 3
65.0385 26888.1 3
67.0542 28738.5 3
68.9888 227473.6 25
75.023 10719.3 1
77.0385 2474039 280
78.0463 26065.8 2
79.0541 43860.2 4
81.0335 297790.7 33
81.0698 35600.2 4
91.0543 146214.9 16
94.0414 354710.8 40
95.0046 3879949.2 440
95.0491 8796854 999
97.02 32109 3
106.0417 24113.6 2
107.0045 162990.8 18
107.0496 9324.9 1
108.0123 36043.5 4
109.02 13745.4 1
109.0649 82940.8 9
113.015 244309.5 27
115.0543 213783.8 24
116.0621 30910.3 3
122.9994 351969.5 39
125.0151 283825.4 32
127.0307 33136.5 3
128.0621 1935010.1 219
129.0698 1584267.5 179
133.0202 1288156.6 146
141.0699 514752.5 58
145.0202 131489.8 14
147.0358 351313.7 39
152.0621 261619.4 29
153.0699 744775.9 84
154.0777 1291690.5 146
155.0855 37451.1 4
157.0202 99449.2 11
159.0358 47692.9 5
165.0462 15576.5 1
168.0566 14304.4 1
170.0279 308579.8 35
171.0358 3034315.5 344
172.0436 34212.6 3
173.0515 2896370.8 328
183.0359 1952120.5 221
186.0227 38345.7 4
199.0307 125460.8 14
201.0464 873092.8 99
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