ACCESSION: MSBNK-UFZ-WANA0212155BE0PH
RECORD_TITLE: Triphenylphosphate; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)
CH$NAME: Triphenylphosphate
CH$NAME: triphenyl phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H15O4P
CH$EXACT_MASS: 326.07079559
CH$SMILES: O=P(OC1=CC=CC=C1)(OC1=CC=CC=C1)OC1=CC=CC=C1
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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
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 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.625 min
MS$FOCUSED_ION: BASE_PEAK 327.079
MS$FOCUSED_ION: PRECURSOR_M/Z 327.0781
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 35925056
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2
PK$SPLASH: splash10-0udi-4970000000-4bd434984c805d588114
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0384 C5H5+ 1 65.0386 -2.8
77.0385 C6H5+ 1 77.0386 -0.58
93.0336 C6H5O+ 1 93.0335 0.68
94.0413 C6H6O+ 1 94.0413 0.25
95.0492 C6H7O+ 1 95.0491 0.24
98.9842 H4O4P+ 1 98.9842 0.59
138.9943 C6H4O2P+ 1 138.9943 -0.06
143.0856 C11H11+ 1 143.0855 0.4
151.0544 C12H7+ 1 151.0542 1.15
152.0621 C12H8+ 1 152.0621 0.54
153.0698 C12H9+ 1 153.0699 -0.47
157.0049 C6H6O3P+ 1 157.0049 -0.18
168.057 C12H8O+ 1 168.057 0.36
169.0646 C12H9O+ 1 169.0648 -1.08
170.0723 C12H10O+ 1 170.0726 -2.06
171.0804 C12H11O+ 1 171.0804 -0.08
175.0155 C6H8O4P+ 1 175.0155 0.22
187.0309 C11H8OP+ 1 187.0307 0.73
202.0778 C16H10+ 1 202.0777 0.38
203.0861 C16H11+ 1 203.0855 2.87
205.0416 C11H10O2P+ 1 205.0413 1.49
215.0257 C12H8O2P+ 1 215.0256 0.4
226.0776 C18H10+ 1 226.0777 -0.65
227.0857 C18H11+ 1 227.0855 0.77
228.0935 C18H12+ 1 228.0934 0.84
233.0363 C12H10O3P+ 1 233.0362 0.35
247.0517 C13H12O3P+ 1 247.0519 -0.55
251.0469 C12H12O4P+ 1 251.0468 0.68
291.0566 C18H12O2P+ 1 291.0569 -1.06
309.0671 C18H14O3P+ 1 309.0675 -1.3
327.0781 C18H16O4P+ 1 327.0781 0.16
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
65.0384 33897.1 14
77.0385 1979220 856
93.0336 64911.1 28
94.0413 43948.6 19
95.0492 568815.2 246
98.9842 9599.5 4
138.9943 49869.4 21
143.0856 19845.8 8
151.0544 142376.6 61
152.0621 2307539 999
153.0698 2098393 908
157.0049 42427.4 18
168.057 516897.1 223
169.0646 139527.7 60
170.0723 40966.8 17
171.0804 108469.1 46
175.0155 162625.4 70
187.0309 91248.1 39
202.0778 58725.5 25
203.0861 14836.7 6
205.0416 16045.6 6
215.0257 1086496.6 470
226.0776 19078.5 8
227.0857 111854.2 48
228.0935 545831.4 236
233.0363 1310363.1 567
247.0517 27243.3 11
251.0469 1384757.8 599
291.0566 16851.4 7
309.0671 11099.6 4
327.0781 124796.2 54
//
