ACCESSION: MSBNK-Eawag-EQ363804
RECORD_TITLE: Triphenyl phosphate (TPP); LC-ESI-QFT; MS2; CE: 60; 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 60 (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-4940000000-c15fafcd801fedd79d4a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.57
51.0229 C4H3+ 1 51.0229 -0.13
53.0386 C4H5+ 1 53.0386 1.01
55.0179 C3H3O+ 1 55.0178 0.71
65.0022 C4HO+ 1 65.0022 0.45
65.0386 C5H5+ 1 65.0386 0.36
68.9971 C3HO2+ 1 68.9971 -0.81
77.0385 C6H5+ 1 77.0386 -0.47
81.0335 C5H5O+ 1 81.0335 0.23
92.0256 C6H4O+ 1 92.0257 -0.28
93.0336 C6H5O+ 1 93.0335 0.85
94.0413 C6H6O+ 1 94.0413 0.36
95.0492 C6H7O+ 1 95.0491 0.41
98.9842 H4O4P+ 1 98.9842 0.08
103.0543 C8H7+ 1 103.0542 0.61
105.0448 C6H5N2+ 1 105.0447 0.62
106.0418 C7H6O+ 1 106.0413 4.37
109.0649 C7H9O+ 1 109.0648 0.72
111.0441 C6H7O2+ 1 111.0441 0.22
115.0542 C9H7+ 1 115.0542 0.12
121.0285 C7H5O2+ 1 121.0284 0.45
127.0544 C10H7+ 1 127.0542 1.52
128.0622 C10H8+ 1 128.0621 0.85
129.0102 C5H6O2P+ 1 129.01 1.3
138.9944 C6H4O2P+ 1 138.9943 0.63
140.0024 C6H5O2P+ 1 140.0022 1.38
141.07 C11H9+ 1 141.0699 0.66
142.0778 C11H10+ 1 142.0777 0.34
143.0857 C11H11+ 1 143.0855 1.35
145.0648 C10H9O+ 1 145.0648 -0.01
151.0543 C12H7+ 1 151.0542 0.75
152.0621 C12H8+ 1 152.0621 0.52
153.0699 C12H9+ 1 153.0699 0.41
154.0777 C12H10+ 1 154.0777 -0.21
155.0497 C11H7O+ 1 155.0491 3.6
155.0605 C10H7N2+ 1 155.0604 0.94
157.005 C6H6O3P+ 1 157.0049 0.85
159.0357 C10H8P+ 1 159.0358 -0.84
168.0571 C12H8O+ 1 168.057 0.56
169.0649 C12H9O+ 1 169.0648 0.58
170.0727 C12H10O+ 1 170.0726 0.37
171.0805 C12H11O+ 1 171.0804 0.46
175.0156 C6H8O4P+ 1 175.0155 0.62
179.0605 C12H7N2+ 1 179.0604 0.59
181.0757 C12H9N2+ 1 181.076 -1.96
187.0308 C11H8OP+ 1 187.0307 0.55
202.0778 C16H10+ 1 202.0777 0.34
203.0855 C16H11+ 1 203.0855 -0.18
205.0418 C11H10O2P+ 1 205.0413 2.23
214.0782 C17H10+ 1 214.0777 2.51
215.0258 C12H8O2P+ 1 215.0256 0.78
216.0335 C12H9O2P+ 1 216.0335 0.38
226.0778 C18H10+ 1 226.0777 0.26
227.0857 C18H11+ 1 227.0855 0.63
228.0935 C18H12+ 1 228.0934 0.65
229.1013 C18H13+ 1 229.1012 0.67
233.0364 C12H10O3P+ 1 233.0362 0.87
244.0886 C18H12O+ 1 244.0883 1.24
247.0521 C13H12O3P+ 1 247.0519 0.82
250.0391 C12H11O4P+ 1 250.0389 0.69
251.047 C12H12O4P+ 1 251.0468 0.71
273.0463 C18H10OP+ 1 273.0464 -0.14
291.0569 C18H12O2P+ 1 291.0569 -0.22
309.0679 C18H14O3P+ 1 309.0675 1.17
327.0784 C18H16O4P+ 1 327.0781 1.03
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
50.0151 5057215 25
51.0229 3362897.8 16
53.0386 27474854 136
55.0179 1795615 8
65.0022 331854.6 1
65.0386 3871018.8 19
68.9971 370585.5 1
77.0385 76349960 380
81.0335 3390496 16
92.0256 330476.2 1
93.0336 4126172.8 20
94.0413 2471256.8 12
95.0492 95114928 474
98.9842 2316550.8 11
103.0543 359440.2 1
105.0448 60094940 299
106.0418 408686.7 2
109.0649 545728.2 2
111.0441 1186419.8 5
115.0542 465843.2 2
121.0285 1699595.5 8
127.0544 347025.6 1
128.0622 1028189.1 5
129.0102 511656.1 2
138.9944 3990900.2 19
140.0024 1198275.1 5
141.07 2800753.8 13
142.0778 525343.8 2
143.0857 530511.2 2
145.0648 721976.7 3
151.0543 8269954 41
152.0621 200360880 999
153.0699 86555840 431
154.0777 442533.2 2
155.0497 289088.5 1
155.0605 1528937.8 7
157.005 3381395.2 16
159.0357 426445.1 2
168.0571 68336128 340
169.0649 15523547 77
170.0727 2593202.8 12
171.0805 3467320.8 17
175.0156 11444984 57
179.0605 8281275 41
181.0757 734621.8 3
187.0308 11334062 56
202.0778 5660397.5 28
203.0855 983065.3 4
205.0418 624839 3
214.0782 320445.6 1
215.0258 51414276 256
216.0335 1201663.8 5
226.0778 2288649.2 11
227.0857 10709397 53
228.0935 39530632 197
229.1013 2774046.8 13
233.0364 84588936 421
244.0886 2252634.2 11
247.0521 1917835.4 9
250.0391 386781.8 1
251.047 57396680 286
273.0463 525900.1 2
291.0569 1329396.2 6
309.0679 560189 2
327.0784 2235466 11
//