ACCESSION: MSBNK-UFZ-WANA021213D9F1PH
RECORD_TITLE: Triphenylphosphate; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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$SPLASH: splash10-0ufr-2791000000-5373c8e5a262dbb095f6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0387 C5H5+ 1 65.0386 2
77.0385 C6H5+ 1 77.0386 -0.68
93.0334 C6H5O+ 1 93.0335 -0.55
94.0415 C6H6O+ 1 94.0413 1.47
95.0492 C6H7O+ 1 95.0491 0.48
98.9842 H4O4P+ 1 98.9842 0.43
138.9946 C6H4O2P+ 1 138.9943 2.03
143.0857 C11H11+ 1 143.0855 1.15
151.0542 C12H7+ 1 151.0542 -0.46
152.0621 C12H8+ 1 152.0621 0.54
153.0699 C12H9+ 1 153.0699 0.23
157.0044 C6H6O3P+ 1 157.0049 -3.39
168.0571 C12H8O+ 1 168.057 0.54
169.0648 C12H9O+ 1 169.0648 0.09
170.0728 C12H10O+ 1 170.0726 0.9
171.0805 C12H11O+ 1 171.0804 0.19
175.0154 C6H8O4P+ 1 175.0155 -0.13
187.0306 C11H8OP+ 1 187.0307 -0.66
202.0776 C16H10+ 1 202.0777 -0.45
203.0849 C16H11+ 1 203.0855 -2.92
205.0415 C11H10O2P+ 1 205.0413 1.2
215.0257 C12H8O2P+ 1 215.0256 0.33
227.0855 C18H11+ 1 227.0855 0.03
228.0935 C18H12+ 1 228.0934 0.64
229.1013 C18H13+ 1 229.1012 0.51
233.0363 C12H10O3P+ 1 233.0362 0.48
247.052 C13H12O3P+ 1 247.0519 0.74
251.0469 C12H12O4P+ 1 251.0468 0.61
291.0572 C18H12O2P+ 1 291.0569 0.73
309.0673 C18H14O3P+ 1 309.0675 -0.61
327.0781 C18H16O4P+ 1 327.0781 -0.03
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
65.0387 29303.6 7
77.0385 1566715.8 426
93.0334 57162 15
94.0415 32540.3 8
95.0492 451166 122
98.9842 27472.4 7
138.9946 36536.7 9
143.0857 23985.5 6
151.0542 101007.2 27
152.0621 1858136.9 506
153.0699 3666290.8 999
157.0044 38836.7 10
168.0571 187277.6 51
169.0648 112998.3 30
170.0728 37055.9 10
171.0805 396489.7 108
175.0154 192203 52
187.0306 50970 13
202.0776 67795.1 18
203.0849 20068.6 5
205.0415 21468.2 5
215.0257 1535026.2 418
227.0855 115688 31
228.0935 818574.8 223
229.1013 534631.9 145
233.0363 2884775.2 786
247.052 46698.4 12
251.0469 2489775 678
291.0572 51274.5 13
309.0673 69355.4 18
327.0781 1599461.9 435
//
