ACCESSION: MSBNK-Eawag-EQ363805
RECORD_TITLE: Triphenyl phosphate (TPP); LC-ESI-QFT; MS2; CE: 75; 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 75 (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-5910000000-1ce17dda269ab8a37099
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 0.85
53.0386 C4H5+ 1 53.0386 1.01
55.0179 C3H3O+ 1 55.0178 0.16
65.0022 C4HO+ 1 65.0022 0.75
65.0386 C5H5+ 1 65.0386 0.36
67.0542 C5H7+ 1 67.0542 -0.4
68.9971 C3HO2+ 1 68.9971 0.06
77.0386 C6H5+ 1 77.0386 -0.35
81.0335 C5H5O+ 1 81.0335 0.23
92.0256 C6H4O+ 1 92.0257 -0.39
93.0336 C6H5O+ 1 93.0335 0.74
94.0414 C6H6O+ 1 94.0413 0.68
95.0492 C6H7O+ 1 95.0491 0.3
98.9842 H4O4P+ 1 98.9842 0.19
101.0152 C4H6OP+ 1 101.0151 1.21
103.0543 C8H7+ 1 103.0542 0.42
105.0448 C6H5N2+ 1 105.0447 0.62
106.0418 C7H6O+ 1 106.0413 4.66
109.065 C7H9O+ 1 109.0648 1.91
111.044 C6H7O2+ 1 111.0441 -0.32
115.0542 C9H7+ 1 115.0542 0.12
121.0285 C7H5O2+ 1 121.0284 0.94
126.0464 C10H6+ 1 126.0464 0.07
127.0544 C10H7+ 1 127.0542 1.44
128.0622 C10H8+ 1 128.0621 1.39
129.01 C5H6O2P+ 1 129.01 0.21
133.02 C8H6P+ 1 133.0202 -1.08
138.9944 C6H4O2P+ 1 138.9943 0.34
139.054 C11H7+ 1 139.0542 -1.27
140.0023 C6H5O2P+ 1 140.0022 0.59
141.0699 C11H9+ 1 141.0699 0.24
142.0778 C11H10+ 1 142.0777 0.9
145.0648 C10H9O+ 1 145.0648 0.34
150.0467 C12H6+ 1 150.0464 1.99
151.0543 C12H7+ 1 151.0542 0.55
152.0621 C12H8+ 1 152.0621 0.52
153.0699 C12H9+ 1 153.0699 0.41
154.0778 C12H10+ 1 154.0777 0.77
155.0604 C10H7N2+ 1 155.0604 0.23
157.005 C6H6O3P+ 1 157.0049 0.66
159.036 C10H8P+ 1 159.0358 0.86
168.0571 C12H8O+ 1 168.057 0.56
169.0649 C12H9O+ 1 169.0648 0.47
170.0727 C12H10O+ 1 170.0726 0.73
171.0806 C12H11O+ 1 171.0804 1.1
175.0156 C6H8O4P+ 1 175.0155 0.68
179.0605 C12H7N2+ 1 179.0604 0.42
186.0229 C11H7OP+ 1 186.0229 -0.07
187.0308 C11H8OP+ 1 187.0307 0.49
202.0778 C16H10+ 1 202.0777 0.54
215.0258 C12H8O2P+ 1 215.0256 0.64
226.0779 C18H10+ 1 226.0777 0.66
227.0856 C18H11+ 1 227.0855 0.5
228.0935 C18H12+ 1 228.0934 0.47
229.1013 C18H13+ 1 229.1012 0.36
233.0364 C12H10O3P+ 1 233.0362 0.78
244.0882 C18H12O+ 1 244.0883 -0.19
247.0519 C13H12O3P+ 1 247.0519 0.33
251.0469 C12H12O4P+ 1 251.0468 0.51
273.0466 C18H10OP+ 1 273.0464 0.96
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
50.0151 10267492 47
51.023 5828849 27
53.0386 33474584 155
55.0179 2173794.8 10
65.0022 468650.2 2
65.0386 8068473 37
67.0542 630809.6 2
68.9971 344693.6 1
77.0386 88182088 409
81.0335 3587353.5 16
92.0256 884083.4 4
93.0336 1920767 8
94.0414 2879631.8 13
95.0492 108250832 502
98.9842 2182403.2 10
101.0152 407437.4 1
103.0543 416517.1 1
105.0448 69293384 321
106.0418 379975.6 1
109.065 624431.7 2
111.044 594220.2 2
115.0542 1662179.8 7
121.0285 869417.5 4
126.0464 357543 1
127.0544 1233926.1 5
128.0622 824662.8 3
129.01 669836.9 3
133.02 854925.4 3
138.9944 4462955.5 20
139.054 436588.7 2
140.0023 857549.8 3
141.0699 3944801.5 18
142.0778 822407.4 3
145.0648 1575376.4 7
150.0467 873327.6 4
151.0543 9535400 44
152.0621 215049792 999
153.0699 27891620 129
154.0778 394051.3 1
155.0604 3532727.8 16
157.005 2260164.8 10
159.036 1447390.2 6
168.0571 83195360 386
169.0649 18203486 84
170.0727 1589439.8 7
171.0806 357905.5 1
175.0156 8890082 41
179.0605 8553556 39
186.0229 376702.8 1
187.0308 10791065 50
202.0778 6422218.5 29
215.0258 21788896 101
226.0779 5742010 26
227.0856 11455921 53
228.0935 16693468 77
229.1013 342617.5 1
233.0364 19744838 91
244.0882 1810131.8 8
247.0519 509827.3 2
251.0469 6085082.5 28
273.0466 311894 1
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