ACCESSION: MSBNK-UFZ-WANA0212237762PH
RECORD_TITLE: Triphenylphosphate; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+
DATE: 2023.08.13
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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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$CHROMATOGRAPHY: RETENTION_TIME 12.632 min
MS$FOCUSED_ION: BASE_PEAK 327.0793
MS$FOCUSED_ION: PRECURSOR_M/Z 327.0781
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 32609668
MS$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$SPLASH: splash10-0ufr-6920000000-39232cf9cc244da46418
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0384 C5H5+ 1 65.0386 -2.56
77.0385 C6H5+ 1 77.0386 -1.2
92.0255 C6H4O+ 1 92.0257 -2.14
93.0334 C6H5O+ 1 93.0335 -0.48
94.0412 C6H6O+ 1 94.0413 -0.89
95.0491 C6H7O+ 1 95.0491 -0.33
98.9841 H4O4P+ 1 98.9842 -0.48
106.0415 C7H6O+ 1 106.0413 1.94
109.0648 C7H9O+ 1 109.0648 0.06
115.054 C9H7+ 1 115.0542 -2.39
127.0542 C10H7+ 1 127.0542 -0.21
128.0618 C10H8+ 1 128.0621 -1.99
133.0202 C8H6P+ 1 133.0202 0.31
138.9944 C6H4O2P+ 1 138.9943 0.09
140.0017 C6H5O2P+ 1 140.0022 -3.3
141.0698 C11H9+ 1 141.0699 -0.32
145.0651 C10H9O+ 1 145.0648 2.15
151.0543 C12H7+ 1 151.0542 0.46
152.062 C12H8+ 1 152.0621 -0.25
157.0048 C6H6O3P+ 1 157.0049 -0.66
159.0355 C10H8P+ 1 159.0358 -2.08
168.0569 C12H8O+ 1 168.057 -0.2
169.064 C12H9O+ 1 169.0648 -4.89
170.0722 C12H10O+ 1 170.0726 -2.52
175.0154 C6H8O4P+ 1 175.0155 -0.16
187.0307 C11H8OP+ 1 187.0307 -0.27
202.0777 C16H10+ 1 202.0777 -0.24
215.0255 C12H8O2P+ 1 215.0256 -0.45
226.0779 C18H10+ 1 226.0777 0.82
227.0856 C18H11+ 1 227.0855 0.28
228.0936 C18H12+ 1 228.0934 0.89
233.0362 C12H10O3P+ 1 233.0362 -0.2
244.0883 C18H12O+ 1 244.0883 0.32
247.0523 C13H12O3P+ 1 247.0519 1.6
251.0468 C12H12O4P+ 1 251.0468 0.16
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
65.0384 68113.3 21
77.0385 2681657.5 855
92.0255 9571.7 3
93.0334 37437.7 11
94.0412 66477.4 21
95.0491 734088.1 234
98.9841 13446.3 4
106.0415 14586.9 4
109.0648 7386.5 2
115.054 13879.9 4
127.0542 12530.4 3
128.0618 10020.9 3
133.0202 8028.3 2
138.9944 69428.1 22
140.0017 12427.1 3
141.0698 50199.3 16
145.0651 11965.9 3
151.0543 231933.2 73
152.062 3132028 999
157.0048 41907.4 13
159.0355 12543.6 4
168.0569 1036496.2 330
169.064 149268.7 47
170.0722 31515.6 10
175.0154 193412.2 61
187.0307 146406.5 46
202.0777 67710.8 21
215.0255 394315 125
226.0779 48264.6 15
227.0856 133426 42
228.0936 285114.6 90
233.0362 269487.3 85
244.0883 15512.2 4
247.0523 10807.1 3
251.0468 147621.3 47
//
