ACCESSION: MSBNK-Antwerp_Univ-AN119203
RECORD_TITLE: 3-Hydroxyphenyl diphenyl phosphate ; LC-ESI-QTOF; MS2; CE: 15eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-1496
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.114 min
MS$FOCUSED_ION: BASE_PEAK 343.0736
MS$FOCUSED_ION: PRECURSOR_M/Z 343.073
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 113910.33
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: splash10-0006-0129000000-1f615fc906f1ac205927
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0385 C5H5+ 1 65.0386 -0.43
77.039 C6H5+ 1 77.0386 5.08
93.0329 C6H5O+ 1 93.0335 -5.89
95.0502 C6H7O+ 1 95.0491 11.17
98.9839 H4O4P+ 1 98.9842 -2.96
115.052 C2H12O3P+ 2 115.0519 1.04
141.0696 C11H9+ 2 141.0699 -2.04
142.0737 C4H15O3P+ 1 142.0753 -11.63
152.062 C12H8+ 2 152.0621 -0.24
153.0702 C12H9+ 2 153.0699 2.41
167.0466 C5H12O4P+ 2 167.0468 -1.07
168.0553 C5H13O4P+ 2 168.0546 3.95
169.0652 C12H9O+ 2 169.0648 2.55
171.0792 C5H16O4P+ 2 171.0781 6.68
175.0156 C6H8O4P+ 2 175.0155 0.6
187.0742 C12H11O2+ 2 187.0754 -6.13
215.025 C12H8O2P+ 1 215.0256 -2.96
226.0772 C18H10+ 2 226.0777 -2.24
227.0866 C18H11+ 3 227.0855 4.68
231.0203 C12H8O3P+ 1 231.0206 -1.01
233.0364 C12H10O3P+ 1 233.0362 0.78
245.0959 C18H13O+ 1 245.0961 -0.94
249.031 C12H10O4P+ 1 249.0311 -0.56
250.0363 C12H11O4P+ 1 250.0389 -10.51
251.0461 C12H12O4P+ 1 251.0468 -2.65
267.0429 C12H12O5P+ 1 267.0417 4.57
307.0472 C18H12O3P+ 1 307.0519 -15.01
325.0584 C18H14O4P+ 1 325.0624 -12.35
343.0736 C18H16O5P+ 1 343.073 1.85
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
65.0385 3463 50
77.039 1096.7 16
93.0329 2104.1 30
95.0502 247.3 3
98.9839 252.5 3
115.052 691 10
141.0696 3043 44
142.0737 214.4 3
152.062 731.2 10
153.0702 749.8 11
167.0466 246.2 3
168.0553 245.1 3
169.0652 2485.8 36
171.0792 447 6
175.0156 988.6 14
187.0742 659.7 9
215.025 1428.5 21
226.0772 419.5 6
227.0866 865.1 12
231.0203 2391.9 35
233.0364 834.1 12
245.0959 1120.8 16
249.031 3818.4 56
250.0363 406.9 5
251.0461 5350.7 78
267.0429 793.7 11
307.0472 224.6 3
325.0584 258 3
343.0736 67902.1 999
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