ACCESSION: MSBNK-LCSB-LU049104
RECORD_TITLE: Triphenyl phosphate; LC-ESI-QFT; MS2; CE: 60; 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 491
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9686
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9683
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Triphenyl phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H15O4P
CH$EXACT_MASS: 326.0708
CH$SMILES: O=P(OC1=CC=CC=C1)(OC1=CC=CC=C1)OC1=CC=CC=C1
CH$IUPAC: InChI=1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H
CH$LINK: CAS
115-86-6
CH$LINK: CHEBI
35033
CH$LINK: KEGG
C14235
CH$LINK: PUBCHEM
CID:8289
CH$LINK: INCHIKEY
XZZNDPSIHUTMOC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
7988
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 18.547 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 327.0781
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 63355420.85938
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: splash10-0udi-5930000000-53ec5fbd453eace875fa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.77
51.0229 C4H3+ 1 51.0229 -0.15
53.0386 C4H5+ 1 53.0386 0.36
55.0178 C3H3O+ 1 55.0178 0.11
55.0542 C4H7+ 1 55.0542 -1.29
57.0699 C4H9+ 1 57.0699 0.14
65.0385 C5H5+ 1 65.0386 -0.72
67.0542 C5H7+ 1 67.0542 -0.93
68.9973 C3HO2+ 1 68.9971 2.34
71.0855 C5H11+ 1 71.0855 0.06
77.0385 C6H5+ 1 77.0386 -0.83
78.0464 C6H6+ 1 78.0464 0.52
79.0543 C6H7+ 1 79.0542 0.57
81.0335 C5H5O+ 1 81.0335 -0.16
81.0698 C6H9+ 1 81.0699 -0.73
85.1009 C6H13+ 1 85.1012 -3.04
91.0542 C7H7+ 1 91.0542 0.18
93.0335 C6H5O+ 1 93.0335 0.48
94.0413 C6H6O+ 1 94.0413 -0.15
95.0491 C6H7O+ 1 95.0491 -0.14
98.9841 H4O4P+ 1 98.9842 -0.47
101.0152 C4H6OP+ 1 101.0151 1.44
103.054 C8H7+ 1 103.0542 -2.15
109.0648 C7H9O+ 1 109.0648 -0.21
111.044 C6H7O2+ 1 111.0441 -0.4
115.0542 C9H7+ 1 115.0542 -0.08
119.0854 C9H11+ 1 119.0855 -1.35
121.0284 C7H5O2+ 1 121.0284 0.27
122.0867 C5H15OP+ 1 122.0855 10.1
122.0919 C5H14O3+ 1 122.0937 -14.86
123.0998 C5H15O3+ 1 123.1016 -14.33
125.0596 C7H9O2+ 1 125.0597 -1.08
127.0542 C10H7+ 1 127.0542 -0.14
128.062 C10H8+ 1 128.0621 -0.41
129.01 C5H6O2P+ 1 129.01 -0.32
131.0856 C10H11+ 1 131.0855 0.83
133.0206 C8H6P+ 1 133.0202 3.3
134.0921 C6H14O3+ 1 134.0937 -12.57
138.9943 C6H4O2P+ 1 138.9943 -0.11
139.0541 C11H7+ 1 139.0542 -0.72
140.002 C6H5O2P+ 1 140.0022 -1.29
141.0699 C11H9+ 1 141.0699 0.09
142.0777 C11H10+ 1 142.0777 0.21
143.0857 C11H11+ 1 143.0855 0.87
145.065 C10H9O+ 1 145.0648 1.27
150.0456 C12H6+ 2 150.0464 -5.16
151.0542 C12H7+ 1 151.0542 -0.46
152.0621 C12H8+ 1 152.0621 0.07
153.0698 C12H9+ 2 153.0699 -0.61
154.0778 C12H10+ 1 154.0777 0.9
155.0492 C11H7O+ 1 155.0491 0.68
155.0603 C8H12OP+ 1 155.062 -11.28
157.0048 C6H6O3P+ 1 157.0049 -0.49
159.0359 C10H8P+ 1 159.0358 0.24
168.057 C12H8O+ 2 168.057 -0.05
169.0648 C12H9O+ 2 169.0648 -0.12
170.0726 C12H10O+ 2 170.0726 -0.1
171.0804 C12H11O+ 2 171.0804 -0.08
175.0154 C6H8O4P+ 2 175.0155 -0.27
179.0604 C10H12OP+ 1 179.062 -8.96
181.0757 C10H14OP+ 1 181.0777 -10.77
183.08 C13H11O+ 2 183.0804 -2.4
187.0307 C11H8OP+ 1 187.0307 -0.13
189.0464 C11H10OP+ 1 189.0464 0.08
202.0776 C16H10+ 2 202.0777 -0.47
203.0854 C16H11+ 2 203.0855 -0.74
205.0411 C11H10O2P+ 1 205.0413 -0.71
214.0767 C17H10+ 2 214.0777 -4.56
215.0256 C12H8O2P+ 1 215.0256 -0.35
216.0332 C12H9O2P+ 1 216.0335 -1.24
226.0776 C18H10+ 2 226.0777 -0.56
227.0856 C18H11+ 2 227.0855 0.14
228.0933 C18H12+ 1 228.0934 -0.24
229.101 C18H13+ 1 229.1012 -0.61
233.0362 C12H10O3P+ 1 233.0362 -0.03
244.0883 C18H12O+ 1 244.0883 -0.06
247.0518 C13H12O3P+ 1 247.0519 -0.39
251.0467 C12H12O4P+ 1 251.0468 -0.2
273.0459 C18H10OP+ 1 273.0464 -1.72
291.0566 C18H12O2P+ 1 291.0569 -1.08
309.0677 C18H14O3P+ 1 309.0675 0.55
327.078 C18H16O4P+ 1 327.0781 -0.15
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
50.0151 24699.7 3
51.0229 52002.4 7
53.0386 1495010.6 229
55.0178 73300 11
55.0542 13465.3 2
57.0699 208057.9 31
65.0385 158318.5 24
67.0542 18389.2 2
68.9973 12435.6 1
71.0855 42957.1 6
77.0385 910735.6 139
78.0464 7775.7 1
79.0543 10498.7 1
81.0335 143410.1 22
81.0698 21721.4 3
85.1009 29880.2 4
91.0542 860506.4 132
93.0335 56594.4 8
94.0413 193902.9 29
95.0491 4503355.5 691
98.9841 26739.5 4
101.0152 7482 1
103.054 8988.1 1
109.0648 55042.6 8
111.044 90397.9 13
115.0542 14964.9 2
119.0854 8528 1
121.0284 51269.1 7
122.0867 14590.1 2
122.0919 273341.2 41
123.0998 15049.6 2
125.0596 7524.9 1
127.0542 13639.4 2
128.062 17553.7 2
129.01 13662.2 2
131.0856 7098.6 1
133.0206 7864.3 1
134.0921 15345.3 2
138.9943 132333.3 20
139.0541 8293 1
140.002 33034.2 5
141.0699 104204.9 16
142.0777 17318 2
143.0857 12512 1
145.065 42296.3 6
150.0456 7544.1 1
151.0542 79982.2 12
152.0621 6502658.5 999
153.0698 2600833.2 399
154.0778 14371.7 2
155.0492 13888.4 2
155.0603 55706.1 8
157.0048 77339.9 11
159.0359 11946.2 1
168.057 2141464.5 328
169.0648 681079.9 104
170.0726 83611 12
171.0804 101972.4 15
175.0154 330089.8 50
179.0604 201060.5 30
181.0757 12782.2 1
183.08 16881.3 2
187.0307 319057.9 49
189.0464 10444 1
202.0776 155857.6 23
203.0854 19767 3
205.0411 12462.8 1
214.0767 10013.2 1
215.0256 813155.9 124
216.0332 36833.9 5
226.0776 65456.4 10
227.0856 283559.7 43
228.0933 984852.6 151
229.101 55888.2 8
233.0362 2307755.8 354
244.0883 56297.7 8
247.0518 163664.1 25
251.0467 1284828.9 197
273.0459 8690.6 1
291.0566 26152.5 4
309.0677 11269.6 1
327.078 37963 5
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