ACCESSION: MSBNK-Eawag-EQ363807
RECORD_TITLE: Triphenyl phosphate (TPP); LC-ESI-QFT; MS2; CE: 120; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3638
CH$NAME: Triphenyl phosphate (TPP)
CH$NAME: Triphenyl phosphate
CH$NAME: Triphenoxyphosphine oxide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H15O4P
CH$EXACT_MASS: 326.07080
CH$SMILES: C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3
CH$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
CH$LINK: COMPTOX
DTXSID1021952
AC$INSTRUMENT: Q Exactive Plus 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 120 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 327.0775
MS$FOCUSED_ION: PRECURSOR_M/Z 327.0781
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-0udi-5900000000-d80733907bcb0006d2a6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 1.37
51.023 C4H3+ 1 51.0229 1.05
53.0386 C4H5+ 1 53.0386 1.01
55.0179 C3H3O+ 1 55.0178 1.07
56.9888 C2H2P+ 1 56.9889 -0.41
63.023 C5H3+ 1 63.0229 0.69
65.0022 C4HO+ 1 65.0022 0.45
65.0386 C5H5+ 1 65.0386 0.36
66.01 C4H2O+ 1 66.01 -0.24
66.0464 C5H6+ 1 66.0464 0.13
67.0543 C5H7+ 1 67.0542 0.65
68.9971 C3HO2+ 1 68.9971 0.06
74.0151 C6H2+ 1 74.0151 -0.56
75.0229 C6H3+ 1 75.0229 -0.75
76.0307 C6H4+ 1 76.0308 -0.15
77.0386 C6H5+ 1 77.0386 -0.35
78.0464 C6H6+ 1 78.0464 -0.28
81.0335 C5H5O+ 1 81.0335 0.6
89.0385 C7H5+ 1 89.0386 -0.75
90.0466 C7H6+ 1 90.0464 2.2
91.0543 C7H7+ 1 91.0542 0.7
92.0257 C6H4O+ 1 92.0257 0.8
94.0414 C6H6O+ 1 94.0413 0.78
95.0492 C6H7O+ 1 95.0491 0.51
98.9842 H4O4P+ 1 98.9842 0.29
99.023 C8H3+ 1 99.0229 0.34
101.0153 C4H6OP+ 1 101.0151 2.4
101.0387 C8H5+ 1 101.0386 1.02
102.0464 C8H6+ 1 102.0464 0.28
103.0542 C8H7+ 1 103.0542 -0.16
105.0448 C6H5N2+ 1 105.0447 0.81
106.0419 C3H9NOP+ 1 106.0416 2.39
107.0046 C6H4P+ 1 107.0045 0.44
109.065 C7H9O+ 1 109.0648 1.91
114.0465 C9H6+ 1 114.0464 1.04
115.0543 C9H7+ 1 115.0542 0.55
118.0413 C8H6O+ 1 118.0413 0.03
119.0493 C8H7O+ 1 119.0491 1.67
125.0386 C10H5+ 1 125.0386 0.51
126.0465 C10H6+ 1 126.0464 0.78
127.0543 C10H7+ 1 127.0542 0.58
128.0621 C10H8+ 1 128.0621 0.22
129.0448 C8H5N2+ 1 129.0447 0.43
133.0202 C8H6P+ 1 133.0202 0.43
138.9946 C6H4O2P+ 1 138.9943 1.64
139.0543 C11H7+ 1 139.0542 0.67
140.0621 C11H8+ 1 140.0621 0.49
141.0699 C11H9+ 1 141.0699 0.24
143.0494 C10H7O+ 1 143.0491 1.67
145.0648 C10H9O+ 1 145.0648 0.34
149.0387 C12H5+ 1 149.0386 1.03
150.0465 C12H6+ 1 150.0464 0.92
151.0543 C12H7+ 1 151.0542 0.55
152.0621 C12H8+ 1 152.0621 0.52
153.0701 C12H9+ 1 153.0699 1.46
155.0604 C10H7N2+ 1 155.0604 0.36
157.0054 C6H6O3P+ 1 157.0049 3.2
157.0203 C10H6P+ 1 157.0202 1
159.0359 C10H8P+ 1 159.0358 0.8
168.0571 C12H8O+ 1 168.057 0.74
169.0649 C12H9O+ 1 169.0648 0.64
175.0155 C6H8O4P+ 1 175.0155 0.1
179.0605 C12H7N2+ 1 179.0604 0.59
183.0805 C13H11O+ 1 183.0804 0.48
186.0232 C11H7OP+ 1 186.0229 1.44
187.0309 C11H8OP+ 1 187.0307 0.81
189.0699 C15H9+ 1 189.0699 0.02
200.0623 C16H8+ 1 200.0621 1.19
201.0698 C16H9+ 1 201.0699 -0.28
202.0778 C16H10+ 1 202.0777 0.68
205.0649 C15H9O+ 1 205.0648 0.53
213.0701 C17H9+ 1 213.0699 1.19
215.0858 C17H11+ 1 215.0855 1.08
219.0804 C16H11O+ 1 219.0804 -0.37
224.0622 C18H8+ 1 224.0621 0.62
225.0701 C18H9+ 1 225.0699 0.9
226.0779 C18H10+ 1 226.0777 0.74
227.086 C18H11+ 1 227.0855 2
228.0933 C18H12+ 1 228.0934 -0.36
243.0809 C18H11O+ 1 243.0804 1.93
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
50.0152 39101560 273
51.023 26898214 187
53.0386 18514112 129
55.0179 1160010.4 8
56.9888 631431.5 4
63.023 403312.1 2
65.0022 3530546.8 24
65.0386 7191285.5 50
66.01 683344.2 4
66.0464 529751 3
67.0543 541938.5 3
68.9971 170163.9 1
74.0151 693417.4 4
75.0229 1940910.8 13
76.0307 491095.2 3
77.0386 68331896 477
78.0464 2113405 14
81.0335 2170343.8 15
89.0385 154713.3 1
90.0466 154559 1
91.0543 526021.9 3
92.0257 3163328.8 22
94.0414 2186640 15
95.0492 57235268 399
98.9842 2227444.5 15
99.023 390493.6 2
101.0153 382214.5 2
101.0387 528327 3
102.0464 4055468.5 28
103.0542 643732.3 4
105.0448 39515704 275
106.0419 377840.8 2
107.0046 305005.2 2
109.065 166822.8 1
114.0465 516159 3
115.0543 7480035 52
118.0413 320427.6 2
119.0493 351408.2 2
125.0386 2232834 15
126.0465 11150435 77
127.0543 5358168.5 37
128.0621 1053118 7
129.0448 1248601 8
133.0202 3503166.8 24
138.9946 1291240.8 9
139.0543 24333254 169
140.0621 3813930.5 26
141.0699 2092461.2 14
143.0494 296713.5 2
145.0648 1984418 13
149.0387 370770.8 2
150.0465 16248925 113
151.0543 14150254 98
152.0621 143039808 999
153.0701 308183.8 2
155.0604 5278161.5 36
157.0054 153640.2 1
157.0203 822714.1 5
159.0359 364392.1 2
168.0571 29260996 204
169.0649 27248052 190
175.0155 314120.4 2
179.0605 11799121 82
183.0805 387685.4 2
186.0232 892773.1 6
187.0309 425219.7 2
189.0699 463215.1 3
200.0623 1209138 8
201.0698 1431337.6 9
202.0778 3717502 25
205.0649 328342 2
213.0701 762196.9 5
215.0858 577545.1 4
219.0804 361543.9 2
224.0622 394372.2 2
225.0701 665354.1 4
226.0779 17908766 125
227.086 677282.8 4
228.0933 150954.2 1
243.0809 386700 2
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