ACCESSION: MSBNK-LCSB-LU049105
RECORD_TITLE: Triphenyl phosphate; 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 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 9676
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9675
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 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 63226704.51562
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: splash10-0udj-6910000000-adb7b285e3c8d6014b4b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.015 C4H2+ 1 50.0151 -1.44
51.0229 C4H3+ 1 51.0229 -0.38
53.0386 C4H5+ 1 53.0386 0
55.0178 C3H3O+ 1 55.0178 -0.3
55.0541 C4H7+ 1 55.0542 -1.77
57.0698 C4H9+ 1 57.0699 -0.66
65.0021 C4HO+ 1 65.0022 -1.3
65.0385 C5H5+ 1 65.0386 -0.84
66.01 C4H2O+ 1 66.01 0.04
67.0541 C5H7+ 1 67.0542 -1.61
68.9971 C3HO2+ 1 68.9971 -0.75
71.0855 C5H11+ 1 71.0855 -1.01
74.015 C6H2+ 1 74.0151 -0.79
75.0229 C6H3+ 1 75.0229 0.01
77.0385 C6H5+ 1 77.0386 -1.12
79.0541 C6H7+ 1 79.0542 -1.08
81.0334 C5H5O+ 1 81.0335 -0.63
81.0698 C6H9+ 1 81.0699 -0.83
85.1009 C6H13+ 1 85.1012 -3.67
91.0542 C7H7+ 1 91.0542 -0.32
92.0256 C6H4O+ 1 92.0257 -0.95
93.0334 C6H5O+ 1 93.0335 -1.08
94.0413 C6H6O+ 1 94.0413 -0.07
95.0491 C6H7O+ 1 95.0491 -0.46
98.0361 C5H6O2+ 1 98.0362 -0.83
98.9841 H4O4P+ 1 98.9842 -0.78
101.015 C4H6OP+ 1 101.0151 -0.83
103.0542 C8H7+ 1 103.0542 -0.67
106.0416 C7H6O+ 1 106.0413 3.06
109.0647 C7H9O+ 1 109.0648 -0.7
111.044 C6H7O2+ 1 111.0441 -0.67
115.0542 C9H7+ 1 115.0542 -0.41
117.0699 C9H9+ 1 117.0699 0.32
119.0856 C9H11+ 1 119.0855 0.51
121.0283 C7H5O2+ 1 121.0284 -0.81
122.0919 C5H14O3+ 1 122.0937 -14.98
125.0597 C7H9O2+ 1 125.0597 -0.1
127.054 C10H7+ 1 127.0542 -1.4
128.0619 C10H8+ 1 128.0621 -0.89
129.0099 C5H6O2P+ 1 129.01 -0.55
131.0856 C10H11+ 1 131.0855 0.36
133.0201 C8H6P+ 1 133.0202 -0.71
134.0918 C6H14O3+ 1 134.0937 -14.73
138.9943 C6H4O2P+ 1 138.9943 -0.66
139.0543 C11H7+ 1 139.0542 0.27
140.0022 C6H5O2P+ 1 140.0022 -0.09
141.0698 C11H9+ 1 141.0699 -0.56
142.0776 C11H10+ 1 142.0777 -0.54
145.0648 C10H9O+ 1 145.0648 0.01
150.0463 C12H6+ 2 150.0464 -0.99
151.0541 C12H7+ 2 151.0542 -1.06
152.062 C12H8+ 1 152.0621 -0.53
153.0697 C12H9+ 2 153.0699 -0.91
154.0777 C12H10+ 1 154.0777 0.31
155.0488 C11H7O+ 2 155.0491 -1.88
155.0603 C8H12OP+ 1 155.062 -11.38
157.0048 C6H6O3P+ 1 157.0049 -0.98
159.0356 C10H8P+ 1 159.0358 -1.29
168.0569 C12H8O+ 2 168.057 -0.5
169.0647 C12H9O+ 2 169.0648 -0.66
170.0721 C12H10O+ 2 170.0726 -3.15
171.0803 C12H11O+ 2 171.0804 -0.98
175.0154 C6H8O4P+ 2 175.0155 -0.62
179.0602 C10H12OP+ 1 179.062 -9.98
183.0802 C13H11O+ 2 183.0804 -1.07
186.0234 C11H7OP+ 1 186.0229 2.48
187.0306 C11H8OP+ 1 187.0307 -0.45
200.0618 C16H8+ 2 200.0621 -1.29
202.0776 C16H10+ 2 202.0777 -0.39
213.0698 C17H9+ 2 213.0699 -0.38
215.0255 C12H8O2P+ 1 215.0256 -0.64
226.0777 C18H10+ 2 226.0777 -0.02
227.0854 C18H11+ 2 227.0855 -0.67
228.0933 C18H12+ 1 228.0934 -0.37
229.1004 C18H13+ 1 229.1012 -3.27
233.0361 C12H10O3P+ 1 233.0362 -0.56
244.088 C18H12O+ 1 244.0883 -1
247.0518 C13H12O3P+ 1 247.0519 -0.39
251.0465 C12H12O4P+ 1 251.0468 -0.93
273.0462 C18H10OP+ 1 273.0464 -0.49
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
50.015 38916.7 5
51.0229 64465.5 9
53.0386 1583175.9 233
55.0178 80283.9 11
55.0541 9982.4 1
57.0698 121055.1 17
65.0021 18450.6 2
65.0385 317730.4 46
66.01 9485.6 1
67.0541 46337.2 6
68.9971 15016.8 2
71.0855 7937.3 1
74.015 9685.5 1
75.0229 7818.3 1
77.0385 1382615.5 203
79.0541 27709.2 4
81.0334 173572.2 25
81.0698 22890.2 3
85.1009 6882.4 1
91.0542 1074927 158
92.0256 37160.9 5
93.0334 26738.1 3
94.0413 230583.5 34
95.0491 4767671 703
98.0361 7342.6 1
98.9841 22163.2 3
101.015 13229 1
103.0542 30207.2 4
106.0416 19043.4 2
109.0647 56763 8
111.044 41081.9 6
115.0542 64675.6 9
117.0699 9834.7 1
119.0856 16009.2 2
121.0283 26399.1 3
122.0919 264926.8 39
125.0597 11001.4 1
127.054 40194.7 5
128.0619 28121.8 4
129.0099 15637.1 2
131.0856 15158.3 2
133.0201 43352.5 6
134.0918 35265.7 5
138.9943 131862.6 19
139.0543 16936.8 2
140.0022 25984.7 3
141.0698 116223.5 17
142.0776 20770.9 3
145.0648 78120 11
150.0463 29624.9 4
151.0541 101641.3 14
152.062 6774701.5 999
153.0697 809883.5 119
154.0777 7321.8 1
155.0488 11646.4 1
155.0603 98553 14
157.0048 51311.6 7
159.0356 42821 6
168.0569 2638204 389
169.0647 752451.2 110
170.0721 42530.9 6
171.0803 15980.9 2
175.0154 287674.7 42
179.0602 214290.7 31
183.0802 24380.2 3
186.0234 13942.5 2
187.0306 292767.5 43
200.0618 7216.7 1
202.0776 164661.4 24
213.0698 9440.9 1
215.0255 380844.2 56
226.0777 157533.9 23
227.0854 314852.9 46
228.0933 423014.2 62
229.1004 8390.8 1
233.0361 535033.3 78
244.088 34835.8 5
247.0518 57074.9 8
251.0465 137072.3 20
273.0462 7244.8 1
//
