ACCESSION: MSBNK-Antwerp_Univ-AN119202
RECORD_TITLE: 3-Hydroxyphenyl diphenyl phosphate ; LC-ESI-QTOF; MS2; CE: 10eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 65-1315
AC$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 146964.07
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: splash10-0006-0009000000-34fa616293a24990b9c9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0388 C5H5+ 1 65.0386 2.86
77.0387 C6H5+ 1 77.0386 1.84
93.0331 C6H5O+ 1 93.0335 -4.65
95.0505 C6H7O+ 1 95.0491 14.61
111.0458 C6H7O2+ 1 111.0441 15.83
115.0528 C2H12O3P+ 2 115.0519 8.45
141.0695 C11H9+ 2 141.0699 -2.66
152.0624 C12H8+ 2 152.0621 2.61
153.0699 C12H9+ 2 153.0699 0.19
168.0562 C12H8O+ 2 168.057 -4.83
169.0636 C12H9O+ 2 169.0648 -6.85
184.0501 C5H13O5P+ 2 184.0495 2.93
215.025 C12H8O2P+ 1 215.0256 -3.05
226.0785 C18H10+ 3 226.0777 3.49
227.0823 C11H16O3P+ 2 227.0832 -3.92
231.021 C12H8O3P+ 1 231.0206 2.07
233.0365 C12H10O3P+ 1 233.0362 1.06
249.0316 C12H10O4P+ 1 249.0311 2.03
251.0469 C12H12O4P+ 1 251.0468 0.58
267.0437 C12H12O5P+ 1 267.0417 7.37
307.0522 C18H12O3P+ 1 307.0519 1.25
325.0633 C18H14O4P+ 1 325.0624 2.79
343.0737 C18H16O5P+ 1 343.073 2.2
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
65.0388 1202.7 10
77.0387 1050 8
93.0331 866.1 7
95.0505 350.3 2
111.0458 269.9 2
115.0528 229.1 1
141.0695 1813.4 15
152.0624 230.6 1
153.0699 920.4 7
168.0562 309 2
169.0636 738 6
184.0501 212.9 1
215.025 502.3 4
226.0785 222.3 1
227.0823 435.2 3
231.021 1787.2 15
233.0365 591.4 5
249.0316 1211.7 10
251.0469 1258.2 10
267.0437 466.5 3
307.0522 215.9 1
325.0633 377 3
343.0737 117456.9 999
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