ACCESSION: MSBNK-Antwerp_Univ-AN119811
RECORD_TITLE: Para-hydroxy triphenyl phosphate; LC-ESI-QTOF; MS2; CE: 55eV; R=7000; [M+H]+
DATE: 2021.08.11
AUTHORS: Belova L, Covaci A, University of Antwerp, Belgium; Caballero-Casero N, University of Cordoba, Spain.
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1198
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)
CH$NAME: Para-hydroxy triphenyl phosphate
CH$NAME: 4-Hydroxyphenyl diphenyl phosphate
CH$NAME: (4-hydroxyphenyl) diphenyl phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H15O5P
CH$EXACT_MASS: 342.0657
CH$SMILES: C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=C(C=C3)O
CH$IUPAC: InChI=1S/C18H15O5P/c19-15-11-13-18(14-12-15)23-24(20,21-16-7-3-1-4-8-16)22-17-9-5-2-6-10-17/h1-14,19H
CH$LINK: PUBCHEM
CID:57058026
CH$LINK: INCHIKEY
NOPNBQOZUKISRP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
58804773
AC$INSTRUMENT: Agilent 6560 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-325
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.147 min
MS$FOCUSED_ION: BASE_PEAK 343.0726
MS$FOCUSED_ION: PRECURSOR_M/Z 343.073
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 90102.34
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.1.1
PK$SPLASH: splash10-0gdi-7900000000-92881f058b303fdca65a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0233 C4H3+ 1 51.0229 7.47
53.0387 C4H5+ 1 53.0386 2.49
65.0386 C5H5+ 1 65.0386 0.08
77.0386 C6H5+ 1 77.0386 0.78
81.0335 C5H5O+ 1 81.0335 -0.09
89.0373 H10O3P+ 2 89.0362 12.64
91.0536 C7H7+ 2 91.0542 -6.48
93.0337 C6H5O+ 1 93.0335 2.35
94.0404 C6H6O+ 1 94.0413 -9.69
95.0486 C6H7O+ 1 95.0491 -5.41
109.0282 C6H5O2+ 1 109.0284 -2.16
110.0364 C6H6O2+ 1 110.0362 1.2
115.054 C9H7+ 2 115.0542 -2.22
116.0583 C2H13O3P+ 1 116.0597 -11.84
127.0533 C10H7+ 2 127.0542 -7.62
128.0609 C10H8+ 2 128.0621 -8.97
139.0538 C11H7+ 2 139.0542 -3.05
140.0617 C11H8+ 2 140.0621 -2.66
141.0691 C11H9+ 2 141.0699 -5.72
151.0533 C12H7+ 2 151.0542 -5.97
152.0617 C12H8+ 2 152.0621 -2.63
153.0682 C5H14O3P+ 2 153.0675 4.3
154.9862 C6H4O3P+ 1 154.9893 -19.47
155.9969 C6H5O3P+ 2 155.9971 -1.19
156.0557 C4H13O4P+ 2 156.0546 7.15
157.0628 C4H14O4P+ 2 157.0624 2.48
168.0568 C12H8O+ 2 168.057 -1.09
169.0633 C5H14O4P+ 2 169.0624 5.04
175.0167 C13H3O+ 2 175.0178 -6.33
184.0511 C12H8O2+ 2 184.0519 -4.32
202.0764 C9H15O3P+ 2 202.0753 5.26
203.0249 C11H8O2P+ 1 203.0256 -3.5
215.0251 C12H8O2P+ 1 215.0256 -2.32
215.0842 C10H16O3P+ 2 215.0832 4.97
226.0772 C18H10+ 2 226.0777 -2.1
231.0201 C12H8O3P+ 1 231.0206 -1.83
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
51.0233 4361.8 223
53.0387 329.6 16
65.0386 5412.1 277
77.0386 19468.5 999
81.0335 3877.3 198
89.0373 430.9 22
91.0536 202.2 10
93.0337 656 33
94.0404 589.1 30
95.0486 702.1 36
109.0282 4897.8 251
110.0364 1156.5 59
115.054 12666.1 649
116.0583 610 31
127.0533 655.1 33
128.0609 580.2 29
139.0538 897.8 46
140.0617 945.2 48
141.0691 2210.9 113
151.0533 1756.9 90
152.0617 11107.5 569
153.0682 917.1 47
154.9862 203.8 10
155.9969 365.4 18
156.0557 201.8 10
157.0628 204.4 10
168.0568 2555.2 131
169.0633 540.7 27
175.0167 289.1 14
184.0511 752.7 38
202.0764 614.7 31
203.0249 206.9 10
215.0251 486.6 24
215.0842 379.9 19
226.0772 892.9 45
231.0201 340 17
//
