ACCESSION: MSBNK-Antwerp_Univ-AN119204
RECORD_TITLE: 3-Hydroxyphenyl diphenyl phosphate ; LC-ESI-QTOF; MS2; CE: 20eV; 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 1192
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)
CH$NAME: 3-Hydroxyphenyl diphenyl phosphate
CH$NAME: 3-(Diphenoxyphosphinyloxy)phenol
CH$NAME: (3-hydroxyphenyl) diphenyl phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H15O5P
CH$EXACT_MASS: 342.0657
CH$SMILES: C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC(=C3)O
CH$IUPAC: InChI=1S/C18H15O5P/c19-15-8-7-13-18(14-15)23-24(20,21-16-9-3-1-4-10-16)22-17-11-5-2-6-12-17/h1-14,19H
CH$LINK: CAS
105937-68-6
CH$LINK: PUBCHEM
CID:10925911
CH$LINK: INCHIKEY
AWYVETCHVQGXMB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
9101156
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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-1185
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.115 min
MS$FOCUSED_ION: BASE_PEAK 343.0731
MS$FOCUSED_ION: PRECURSOR_M/Z 343.073
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 102629.87
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: splash10-0006-3698000000-14c6abdb70b3a3af1ac2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0385 C5H5+ 1 65.0386 -0.7
77.0387 C6H5+ 1 77.0386 1.01
93.0334 C6H5O+ 1 93.0335 -1.01
111.0444 C6H7O2+ 1 111.0441 2.81
115.0514 C2H12O3P+ 2 115.0519 -3.91
121.0279 C7H5O2+ 2 121.0284 -3.82
127.0516 C3H12O3P+ 2 127.0519 -2.38
141.0695 C11H9+ 2 141.0699 -2.95
151.0526 C5H12O3P+ 2 151.0519 4.66
152.0623 C12H8+ 2 152.0621 1.39
153.0698 C12H9+ 2 153.0699 -0.24
154.076 C5H15O3P+ 2 154.0753 4.28
157.0634 C4H14O4P+ 2 157.0624 6.43
168.0546 C5H13O4P+ 2 168.0546 0.31
169.0644 C12H9O+ 2 169.0648 -2.59
171.0786 C5H16O4P+ 2 171.0781 3.29
175.0164 C6H8O4P+ 2 175.0155 5.57
184.051 C12H8O2+ 2 184.0519 -4.65
185.0579 C5H14O5P+ 2 185.0573 2.84
187.074 C5H16O5P+ 2 187.073 5.26
202.0764 C9H15O3P+ 2 202.0753 5.26
203.0249 C11H8O2P+ 1 203.0256 -3.49
215.0251 C12H8O2P+ 1 215.0256 -2.52
215.0863 C17H11+ 3 215.0855 3.47
216.0925 C17H12+ 1 216.0934 -3.73
217.0992 C17H13+ 1 217.1012 -9.01
226.0761 C11H15O3P+ 2 226.0753 3.6
227.0854 C18H11+ 2 227.0855 -0.38
231.0202 C12H8O3P+ 1 231.0206 -1.36
232.0248 C12H9O3P+ 1 232.0284 -15.49
233.0362 C12H10O3P+ 1 233.0362 -0.22
245.0964 C18H13O+ 1 245.0961 1.24
249.0315 C12H10O4P+ 1 249.0311 1.69
250.0375 C12H11O4P+ 1 250.0389 -5.79
251.0467 C12H12O4P+ 1 251.0468 -0.47
252.0488 C12H13O4P+ 1 252.0546 -22.81
267.0417 C12H12O5P+ 1 267.0417 -0.12
307.0533 C18H12O3P+ 2 307.0519 4.63
343.0733 C18H16O5P+ 1 343.073 0.82
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
65.0385 5109.4 184
77.0387 3221.4 116
93.0334 3559.2 128
111.0444 399.4 14
115.0514 395.1 14
121.0279 329 11
127.0516 223.2 8
141.0695 7173.5 258
151.0526 635.7 22
152.0623 1828.4 65
153.0698 2869.9 103
154.076 472.1 17
157.0634 200.8 7
168.0546 324.7 11
169.0644 3423.8 123
171.0786 304.2 10
175.0164 1500.2 54
184.051 394.9 14
185.0579 271.4 9
187.074 871.8 31
202.0764 1315 47
203.0249 408.1 14
215.0251 2528.8 91
215.0863 523.1 18
216.0925 290.5 10
217.0992 303.5 10
226.0761 729.8 26
227.0854 979 35
231.0202 6087.1 219
232.0248 377 13
233.0362 2194.2 79
245.0964 424.2 15
249.0315 4167.2 150
250.0375 381.6 13
251.0467 7359.7 265
252.0488 465.4 16
267.0417 2422.2 87
307.0533 514.6 18
343.0733 27717.9 999
//
