ACCESSION: MSBNK-LCSB-LU049106
RECORD_TITLE: Triphenyl phosphate; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 491
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9628
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9627
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Triphenyl phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H15O4P
CH$EXACT_MASS: 326.0708
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
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 18.547 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 327.0781
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 63706797.92187
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-0udj-7900000000-6593527ac3dca03db70d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.3
51.0229 C4H3+ 1 51.0229 0.15
53.0386 C4H5+ 1 53.0386 0.43
55.0178 C3H3O+ 1 55.0178 -0.1
55.0542 C4H7+ 1 55.0542 -0.73
57.0699 C4H9+ 1 57.0699 0.14
65.0021 C4HO+ 1 65.0022 -1.18
65.0386 C5H5+ 1 65.0386 -0.37
66.01 C4H2O+ 1 66.01 -0.19
67.0542 C5H7+ 1 67.0542 -0.59
68.997 C3HO2+ 1 68.9971 -0.97
74.0151 C6H2+ 1 74.0151 -0.27
75.023 C6H3+ 1 75.0229 1.02
77.0385 C6H5+ 1 77.0386 -0.43
78.0464 C6H6+ 1 78.0464 -0.66
79.0542 C6H7+ 1 79.0542 0.28
81.0335 C5H5O+ 1 81.0335 0.03
81.0699 C6H9+ 1 81.0699 -0.17
91.0543 C7H7+ 1 91.0542 0.35
92.0257 C6H4O+ 1 92.0257 0.05
93.0335 C6H5O+ 1 93.0335 0.56
94.0413 C6H6O+ 1 94.0413 0.33
95.0492 C6H7O+ 1 95.0491 0.1
98.9842 H4O4P+ 1 98.9842 -0.09
101.0151 C4H6OP+ 1 101.0151 0.3
103.0543 C8H7+ 1 103.0542 0.36
106.0418 C7H6O+ 1 106.0413 4.79
109.0649 C7H9O+ 1 109.0648 0.77
111.044 C6H7O2+ 1 111.0441 -0.61
115.0542 C9H7+ 1 115.0542 -0.01
117.0699 C9H9+ 1 117.0699 0.58
121.0283 C7H5O2+ 1 121.0284 -0.49
122.0919 C5H14O3+ 1 122.0937 -14.98
127.0542 C10H7+ 1 127.0542 -0.5
128.0618 C10H8+ 1 128.0621 -1.84
129.0099 C5H6O2P+ 1 129.01 -0.44
133.0202 C8H6P+ 1 133.0202 -0.02
134.092 C6H14O3+ 1 134.0937 -13.03
138.9943 C6H4O2P+ 1 138.9943 -0.22
139.0542 C11H7+ 1 139.0542 0.05
140.0021 C6H5O2P+ 1 140.0022 -0.2
141.0698 C11H9+ 1 141.0699 -0.56
142.0778 C11H10+ 1 142.0777 0.96
145.0648 C10H9O+ 1 145.0648 -0.1
150.0465 C12H6+ 1 150.0464 0.74
151.0542 C12H7+ 1 151.0542 -0.15
152.0621 C12H8+ 1 152.0621 0.07
153.0698 C12H9+ 2 153.0699 -0.51
155.0489 C11H7O+ 2 155.0491 -1.58
155.0604 C8H12OP+ 1 155.062 -10.79
157.0049 C6H6O3P+ 1 157.0049 -0.2
159.0358 C10H8P+ 1 159.0358 0.15
168.057 C12H8O+ 2 168.057 0.13
169.0648 C12H9O+ 2 169.0648 0.06
170.0724 C12H10O+ 2 170.0726 -1.27
175.0155 C6H8O4P+ 2 175.0155 0.08
179.0603 C10H12OP+ 1 179.062 -9.47
183.0804 C13H11O+ 2 183.0804 -0.4
186.0229 C11H7OP+ 1 186.0229 0.1
187.0307 C11H8OP+ 1 187.0307 -0.21
189.0697 C15H9+ 2 189.0699 -1.05
200.0625 C16H8+ 2 200.0621 2.07
202.0777 C16H10+ 2 202.0777 0.14
213.0697 C17H9+ 2 213.0699 -1.02
215.0256 C12H8O2P+ 1 215.0256 -0.14
226.0777 C18H10+ 2 226.0777 0.04
227.0855 C18H11+ 2 227.0855 0.07
228.0933 C18H12+ 1 228.0934 -0.04
233.0361 C12H10O3P+ 1 233.0362 -0.56
244.0883 C18H12O+ 1 244.0883 0.25
247.0521 C13H12O3P+ 1 247.0519 0.96
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
50.0151 63551.5 8
51.0229 133581.3 17
53.0386 1609888.4 216
55.0178 85251.3 11
55.0542 10247.8 1
57.0699 124218.9 16
65.0021 39988.1 5
65.0386 432208.1 58
66.01 8645.4 1
67.0542 70478.3 9
68.997 16402.1 2
74.0151 7764.8 1
75.023 17214.5 2
77.0385 1905880.9 256
78.0464 11111.3 1
79.0542 77133.5 10
81.0335 155117.8 20
81.0699 26119 3
91.0543 873866.1 117
92.0257 86481.8 11
93.0335 16064.7 2
94.0413 257266.5 34
95.0492 4812561.5 646
98.9842 27925 3
101.0151 21975.4 2
103.0543 54102.1 7
106.0418 11529 1
109.0649 43394.9 5
111.044 25823.5 3
115.0542 180772.2 24
117.0699 9093.8 1
121.0283 15944.5 2
122.0919 107949.8 14
127.0542 106800.3 14
128.0618 35817.2 4
129.0099 12294.7 1
133.0202 128709.8 17
134.092 40539.3 5
138.9943 121313.4 16
139.0542 82619.7 11
140.0021 18236.4 2
141.0698 134477.8 18
142.0778 17275.1 2
145.0648 124845.8 16
150.0465 144606.2 19
151.0542 135662.1 18
152.0621 7435049.5 999
153.0698 233242.3 31
155.0489 12928.7 1
155.0604 163346 21
157.0049 39655.4 5
159.0358 64015.2 8
168.057 2609770.2 350
169.0648 852159 114
170.0724 27356 3
175.0155 172176.4 23
179.0603 200957.2 27
183.0804 22865.2 3
186.0229 23929.6 3
187.0307 171412.3 23
189.0697 9315.7 1
200.0625 11506.6 1
202.0777 193788.1 26
213.0697 15740.9 2
215.0256 120260.1 16
226.0777 406312.7 54
227.0855 236999.1 31
228.0933 172668 23
233.0361 98221.7 13
244.0883 14193.3 1
247.0521 21642.3 2
//
