ACCESSION: MSBNK-Eawag-EQ363806
RECORD_TITLE: Triphenyl phosphate (TPP); LC-ESI-QFT; MS2; CE: 90; 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 90 (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-a976c412b42da3fe11ed
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.97
51.023 C4H3+ 1 51.0229 0.66
53.0386 C4H5+ 1 53.0386 0.82
55.0179 C3H3O+ 1 55.0178 0.34
56.9889 C2H2P+ 1 56.9889 0.12
65.0022 C4HO+ 1 65.0022 0.14
65.0386 C5H5+ 1 65.0386 0.36
67.0543 C5H7+ 1 67.0542 0.94
74.015 C6H2+ 1 74.0151 -1.78
75.0227 C6H3+ 1 75.0229 -2.62
77.0385 C6H5+ 1 77.0386 -0.6
81.0335 C5H5O+ 1 81.0335 0.11
91.0543 C7H7+ 1 91.0542 0.48
92.0257 C6H4O+ 1 92.0257 0.26
93.0335 C6H5O+ 1 93.0335 0.52
94.0413 C6H6O+ 1 94.0413 0.15
95.0492 C6H7O+ 1 95.0491 0.3
98.9842 H4O4P+ 1 98.9842 0.08
101.0151 C4H6OP+ 1 101.0151 0.12
103.0543 C8H7+ 1 103.0542 0.52
105.0448 C6H5N2+ 1 105.0447 0.53
106.0419 C3H9NOP+ 1 106.0416 2.29
109.0649 C7H9O+ 1 109.0648 0.81
111.0443 C6H7O2+ 1 111.0441 1.93
115.0542 C9H7+ 1 115.0542 0.2
121.0285 C7H5O2+ 1 121.0284 0.53
125.0385 C10H5+ 1 125.0386 -0.85
126.0465 C10H6+ 1 126.0464 0.94
127.0543 C10H7+ 1 127.0542 0.34
128.0621 C10H8+ 1 128.0621 0.69
133.0202 C8H6P+ 1 133.0202 0.2
138.9944 C6H4O2P+ 1 138.9943 0.2
139.0543 C11H7+ 1 139.0542 0.46
140.0023 C6H5O2P+ 1 140.0022 1.16
140.0622 C11H8+ 1 140.0621 0.84
141.0699 C11H9+ 1 141.0699 0.31
142.0779 C11H10+ 1 142.0777 1.68
145.0648 C10H9O+ 1 145.0648 0.2
150.0465 C12H6+ 1 150.0464 0.72
151.0543 C12H7+ 1 151.0542 0.55
152.0621 C12H8+ 1 152.0621 0.32
153.0699 C12H9+ 1 153.0699 0.22
155.0604 C10H7N2+ 1 155.0604 0.16
157.005 C6H6O3P+ 1 157.0049 0.46
157.0202 C10H6P+ 1 157.0202 0.04
159.0358 C10H8P+ 1 159.0358 0.17
168.057 C12H8O+ 1 168.057 0.44
169.0648 C12H9O+ 1 169.0648 0.29
170.0725 C12H10O+ 1 170.0726 -0.57
175.0155 C6H8O4P+ 1 175.0155 0.45
179.0604 C12H7N2+ 1 179.0604 0.36
186.0232 C11H7OP+ 1 186.0229 1.49
187.0308 C11H8OP+ 1 187.0307 0.39
200.0622 C16H8+ 1 200.0621 0.89
202.0778 C16H10+ 1 202.0777 0.39
213.0697 C17H9+ 1 213.0699 -0.88
215.0257 C12H8O2P+ 1 215.0256 0.5
215.0857 C17H11+ 1 215.0855 0.67
226.0778 C18H10+ 1 226.0777 0.52
227.0856 C18H11+ 1 227.0855 0.37
228.0934 C18H12+ 1 228.0934 0.26
233.0364 C12H10O3P+ 1 233.0362 0.66
244.0885 C18H12O+ 1 244.0883 1
251.0463 C12H12O4P+ 1 251.0468 -1.68
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
50.0151 16775880 68
51.023 9826577 40
53.0386 33415112 136
55.0179 1923782.4 7
56.9889 404924 1
65.0022 1685380 6
65.0386 9021966 36
67.0543 900920.6 3
74.015 506157.6 2
75.0227 698738.8 2
77.0385 99834008 408
81.0335 4000216 16
91.0543 441814.7 1
92.0257 2305836.5 9
93.0335 959847.1 3
94.0413 3080286.2 12
95.0492 106229192 434
98.9842 2075824.1 8
101.0151 496139 2
103.0543 724848.6 2
105.0448 73106400 299
106.0419 377950.4 1
109.0649 521113.2 2
111.0443 330639.9 1
115.0542 4490935 18
121.0285 689013.2 2
125.0385 334592.9 1
126.0465 969265.7 3
127.0543 3881540.2 15
128.0621 1107132.4 4
133.0202 4079312.5 16
138.9944 3660196.2 14
139.0543 2915878 11
140.0023 506700.8 2
140.0622 1482006.6 6
141.0699 4408475.5 18
142.0779 655099.9 2
145.0648 2666206.5 10
150.0465 4229454 17
151.0543 11819014 48
152.0621 244006480 999
153.0699 7518800 30
155.0604 6574003.5 26
157.005 1417416.1 5
157.0202 366399.2 1
159.0358 2006253.9 8
168.057 86604832 354
169.0648 18724102 76
170.0725 723471 2
175.0155 5426094.5 22
179.0604 8818495 36
186.0232 1293523.4 5
187.0308 7120405 29
200.0622 318183.6 1
202.0778 7851133.5 32
213.0697 657164.1 2
215.0257 6788775 27
215.0857 578372 2
226.0778 15742941 64
227.0856 9189565 37
228.0934 6864281 28
233.0364 3417821.8 13
244.0885 876504.6 3
251.0463 326454.9 1
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