ACCESSION: MSBNK-Eawag-EQ363803
RECORD_TITLE: Triphenyl phosphate (TPP); LC-ESI-QFT; MS2; CE: 45; 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 45 (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: splash10-0ugi-2692000000-e2e7f41d1cc7764651a4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.17
51.0228 C4H3+ 1 51.0229 -1.5
53.0386 C4H5+ 1 53.0386 1.01
55.0178 C3H3O+ 1 55.0178 -0.2
65.0386 C5H5+ 1 65.0386 -0.1
77.0385 C6H5+ 1 77.0386 -0.73
81.0335 C5H5O+ 1 81.0335 0.48
93.0336 C6H5O+ 1 93.0335 0.95
94.0413 C6H6O+ 1 94.0413 -0.6
95.0492 C6H7O+ 1 95.0491 0.41
98.9842 H4O4P+ 1 98.9842 0.39
105.0448 C6H5N2+ 1 105.0447 0.72
111.0442 C6H7O2+ 1 111.0441 0.94
121.0284 C7H5O2+ 1 121.0284 0.28
128.062 C10H8+ 1 128.0621 -0.25
129.0101 C5H6O2P+ 1 129.01 0.6
138.9945 C6H4O2P+ 1 138.9943 0.85
140.0022 C6H5O2P+ 1 140.0022 -0.05
141.0701 C11H9+ 1 141.0699 1.65
143.0855 C11H11+ 1 143.0855 -0.12
151.0544 C12H7+ 1 151.0542 1.08
152.0622 C12H8+ 1 152.0621 0.71
153.0699 C12H9+ 1 153.0699 0.41
154.0776 C12H10+ 1 154.0777 -0.53
155.0605 C10H7N2+ 1 155.0604 0.94
157.0051 C6H6O3P+ 1 157.0049 1.16
168.0571 C12H8O+ 1 168.057 0.56
169.0649 C12H9O+ 1 169.0648 0.58
170.0727 C12H10O+ 1 170.0726 0.73
171.0805 C12H11O+ 1 171.0804 0.46
175.0156 C6H8O4P+ 1 175.0155 0.79
179.0605 C12H7N2+ 1 179.0604 0.59
181.076 C12H9N2+ 1 181.076 -0.08
187.0309 C11H8OP+ 1 187.0307 1.13
189.0464 C11H10OP+ 1 189.0464 0.12
202.0777 C16H10+ 1 202.0777 0.09
203.0855 C16H11+ 1 203.0855 -0.03
205.0413 C11H10O2P+ 1 205.0413 -0.16
214.0782 C17H10+ 1 214.0777 2.23
215.0258 C12H8O2P+ 1 215.0256 0.73
216.0336 C12H9O2P+ 1 216.0335 0.61
226.0775 C18H10+ 1 226.0777 -0.89
227.0857 C18H11+ 1 227.0855 0.72
228.0935 C18H12+ 1 228.0934 0.78
229.1014 C18H13+ 1 229.1012 0.93
233.0364 C12H10O3P+ 1 233.0362 0.74
244.0884 C18H12O+ 1 244.0883 0.63
247.0521 C13H12O3P+ 1 247.0519 0.94
250.0394 C12H11O4P+ 1 250.0389 1.77
251.0469 C12H12O4P+ 1 251.0468 0.63
291.0571 C18H12O2P+ 1 291.0569 0.51
309.0677 C18H14O3P+ 1 309.0675 0.49
327.0782 C18H16O4P+ 1 327.0781 0.48
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
50.0151 1547869.2 7
51.0228 1354927.5 6
53.0386 15486783 75
55.0178 1093445.6 5
65.0386 1054755 5
77.0385 39965744 194
81.0335 1525411.8 7
93.0336 3885444.8 18
94.0413 1299765 6
95.0492 51995868 253
98.9842 2730825.2 13
105.0448 29577100 144
111.0442 938964.3 4
121.0284 1739788.2 8
128.062 416989.6 2
129.0101 352525.6 1
138.9945 1405329.5 6
140.0022 790754.6 3
141.0701 753362.9 3
143.0855 1082730.8 5
151.0544 4665274 22
152.0622 106560304 518
153.0699 157402864 766
154.0776 493926.8 2
155.0605 367437.8 1
157.0051 2368051.2 11
168.0571 14371382 69
169.0649 8906687 43
170.0727 1527272.4 7
171.0805 18795380 91
175.0156 10621929 51
179.0605 4537754 22
181.076 2225424.8 10
187.0309 3484017.8 16
189.0464 726770.8 3
202.0777 5129014.5 24
203.0855 1361923.9 6
205.0413 1262663.9 6
214.0782 318885.2 1
215.0258 72553696 353
216.0336 1949531.5 9
226.0775 956663.2 4
227.0857 9764501 47
228.0935 54277360 264
229.1014 26960812 131
233.0364 205173920 999
244.0884 1123366 5
247.0521 2565115 12
250.0394 489314.9 2
251.0469 133525720 650
291.0571 4163852.5 20
309.0677 6148149 29
327.0782 123088560 599
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