ACCESSION: MSBNK-UFZ-WANA021225AF82PH
RECORD_TITLE: Triphenylphosphate; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0ufr-5910000000-7609aec99ec05845d946
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0384 C5H5+ 1 65.0386 -2.68
77.0385 C6H5+ 1 77.0386 -0.91
92.0256 C6H4O+ 1 92.0257 -1.06
93.0335 C6H5O+ 1 93.0335 0.18
94.0413 C6H6O+ 1 94.0413 -0.65
95.0491 C6H7O+ 1 95.0491 -0.01
98.9841 H4O4P+ 1 98.9842 -0.56
106.0418 C7H6O+ 1 106.0413 4.82
109.0646 C7H9O+ 1 109.0648 -1.41
115.0541 C9H7+ 1 115.0542 -1.4
127.0541 C10H7+ 1 127.0542 -0.81
128.0618 C10H8+ 1 128.0621 -1.75
133.0201 C8H6P+ 1 133.0202 -0.26
138.9944 C6H4O2P+ 1 138.9943 0.31
140.0021 C6H5O2P+ 1 140.0022 -0.25
141.0698 C11H9+ 1 141.0699 -0.75
145.0648 C10H9O+ 1 145.0648 -0.27
151.0543 C12H7+ 1 151.0542 0.66
152.062 C12H8+ 1 152.0621 -0.05
157.005 C6H6O3P+ 1 157.0049 0.6
159.0359 C10H8P+ 1 159.0358 0.6
168.057 C12H8O+ 1 168.057 0.25
169.0643 C12H9O+ 1 169.0648 -2.9
170.0722 C12H10O+ 1 170.0726 -2.16
175.0155 C6H8O4P+ 1 175.0155 0.02
187.0307 C11H8OP+ 1 187.0307 0.06
202.0778 C16H10+ 1 202.0777 0.51
215.0256 C12H8O2P+ 1 215.0256 -0.24
226.0777 C18H10+ 1 226.0777 -0.06
227.0857 C18H11+ 1 227.0855 0.62
228.0937 C18H12+ 1 228.0934 1.69
233.0362 C12H10O3P+ 1 233.0362 0
244.0891 C18H12O+ 1 244.0883 3.51
251.0468 C12H12O4P+ 1 251.0468 0.1
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
65.0384 72146.4 26
77.0385 2211390.2 807
92.0256 7197.1 2
93.0335 19137.2 6
94.0413 56525.3 20
95.0491 565075 206
98.9841 17297.4 6
106.0418 9646.5 3
109.0646 6770.5 2
115.0541 22878.8 8
127.0541 27564 10
128.0618 11164.5 4
133.0201 21688.3 7
138.9944 67206.5 24
140.0021 9806.6 3
141.0698 56089.2 20
145.0648 9981 3
151.0543 207801.9 75
152.062 2736092.2 999
157.005 18426 6
159.0359 18073.4 6
168.057 905936.6 330
169.0643 118141.9 43
170.0722 19629 7
175.0155 119531.7 43
187.0307 87339.6 31
202.0778 68970.1 25
215.0256 165147 60
226.0777 82295.5 30
227.0857 112389 41
228.0937 119887.3 43
233.0362 87768.8 32
244.0891 12339.3 4
251.0468 22309 8
//
