ACCESSION: MSBNK-LCSB-LU049103
RECORD_TITLE: Triphenyl phosphate; LC-ESI-QFT; MS2; CE: 45; 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 9722
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9720
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 60705121.03125
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-3791000000-5a4fefa9608cc32dd294
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.015 C4H2+ 1 50.0151 -2.82
51.0229 C4H3+ 1 51.0229 -0.45
53.0386 C4H5+ 1 53.0386 0.15
55.0178 C3H3O+ 1 55.0178 -0.44
57.0699 C4H9+ 1 57.0699 -0.13
65.0385 C5H5+ 1 65.0386 -0.72
68.997 C3HO2+ 1 68.9971 -1.31
71.0855 C5H11+ 1 71.0855 -0.9
77.0385 C6H5+ 1 77.0386 -1.62
81.0334 C5H5O+ 1 81.0335 -0.82
81.07 C6H9+ 1 81.0699 0.96
85.101 C6H13+ 1 85.1012 -1.88
91.0542 C7H7+ 1 91.0542 -0.15
93.0334 C6H5O+ 1 93.0335 -1.16
94.0413 C6H6O+ 1 94.0413 -0.56
95.0491 C6H7O+ 1 95.0491 -0.38
98.9841 H4O4P+ 1 98.9842 -0.86
109.0646 C7H9O+ 1 109.0648 -1.46
111.0441 C6H7O2+ 1 111.0441 0.08
121.0283 C7H5O2+ 1 121.0284 -0.81
122.0864 C5H15OP+ 1 122.0855 7.22
123.0998 C5H15O3+ 1 123.1016 -14.39
125.0598 C7H9O2+ 1 125.0597 0.51
128.062 C10H8+ 1 128.0621 -0.53
129.01 C5H6O2P+ 1 129.01 -0.08
138.9943 C6H4O2P+ 1 138.9943 -0.11
140.0022 C6H5O2P+ 1 140.0022 0.35
141.0697 C11H9+ 1 141.0699 -1.54
143.0857 C11H11+ 1 143.0855 1.19
151.0541 C12H7+ 1 151.0542 -0.56
152.062 C12H8+ 1 152.0621 -0.13
153.0698 C12H9+ 2 153.0699 -0.81
154.0775 C12H10+ 2 154.0777 -1.47
155.0613 C8H12OP+ 1 155.062 -4.39
157.0048 C6H6O3P+ 1 157.0049 -0.88
168.0569 C12H8O+ 2 168.057 -0.32
169.0647 C12H9O+ 2 169.0648 -0.39
170.0724 C12H10O+ 2 170.0726 -1
171.0804 C12H11O+ 2 171.0804 -0.44
175.0154 C6H8O4P+ 2 175.0155 -0.36
179.0603 C10H12OP+ 1 179.062 -9.39
181.0758 C10H14OP+ 1 181.0777 -10.18
187.0308 C11H8OP+ 1 187.0307 0.2
189.0462 C11H10OP+ 1 189.0464 -1.05
202.0777 C16H10+ 2 202.0777 -0.01
203.0852 C16H11+ 2 203.0855 -1.71
205.0414 C11H10O2P+ 1 205.0413 0.33
214.0782 C17H10+ 2 214.0777 2.43
215.0256 C12H8O2P+ 1 215.0256 -0.42
216.0331 C12H9O2P+ 1 216.0335 -1.52
226.0772 C18H10+ 2 226.0777 -2.05
227.0854 C18H11+ 2 227.0855 -0.53
228.0933 C18H12+ 1 228.0934 -0.31
229.1012 C18H13+ 1 229.1012 -0.08
233.0361 C12H10O3P+ 1 233.0362 -0.36
244.0883 C18H12O+ 1 244.0883 0
247.0518 C13H12O3P+ 1 247.0519 -0.39
251.0466 C12H12O4P+ 1 251.0468 -0.51
265.0629 C13H14O4P+ 1 265.0624 1.75
291.0566 C18H12O2P+ 1 291.0569 -1.08
309.0676 C18H14O3P+ 1 309.0675 0.16
327.078 C18H16O4P+ 1 327.0781 -0.25
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
50.015 9278.9 1
51.0229 26684.7 4
53.0386 775117.6 140
55.0178 33742.9 6
57.0699 115182.1 20
65.0385 45737.1 8
68.997 9756.8 1
71.0855 49981 9
77.0385 353115.5 63
81.0334 73964.4 13
81.07 9705.4 1
85.101 29528.8 5
91.0542 635486.2 114
93.0334 49603.8 8
94.0413 93912.3 16
95.0491 2269783.5 410
98.9841 35782.9 6
109.0646 28422.6 5
111.0441 66381 11
121.0283 55580.7 10
122.0864 11148.2 2
123.0998 13378.2 2
125.0598 8260.5 1
128.062 14082.6 2
129.01 7716.5 1
138.9943 44938.7 8
140.0022 16966.8 3
141.0697 31821.9 5
143.0857 41800.4 7
151.0541 43776.2 7
152.062 3361249 607
153.0698 4472602.5 808
154.0775 18596.2 3
155.0613 6838.9 1
157.0048 73115.8 13
168.0569 483501.2 87
169.0647 413343.8 74
170.0724 54530.7 9
171.0804 507388.3 91
175.0154 280088.5 50
179.0603 112855 20
181.0758 53579.6 9
187.0308 126699.2 22
189.0462 19496.4 3
202.0777 123749.6 22
203.0852 38992.5 7
205.0414 26973.3 4
214.0782 7974.8 1
215.0256 875749.2 158
216.0331 47525.6 8
226.0772 32668.7 5
227.0854 226040.6 40
228.0933 1337406.5 241
229.1012 594583.4 107
233.0361 5527320.5 999
244.0883 28060 5
247.0518 206960.8 37
251.0466 3189645.2 576
265.0629 18514.5 3
291.0566 59712.4 10
309.0676 163529.8 29
327.078 2322378 419
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