ACCESSION: MSBNK-UFZ-WANA036725AF82PH
RECORD_TITLE: Diphenylphosphate; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)
CH$NAME: Diphenylphosphate
CH$NAME: Diphenyl phosphate
CH$NAME: diphenyl hydrogen phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H11O4P
CH$EXACT_MASS: 250.039495462
CH$SMILES: OP(=O)(OC1=CC=CC=C1)OC1=CC=CC=C1
CH$IUPAC: InChI=1S/C12H11O4P/c13-17(14,15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H,13,14)
CH$LINK: CAS
838-85-7
CH$LINK: CHEBI
166468
CH$LINK: PUBCHEM
CID:13282
CH$LINK: INCHIKEY
ASMQGLCHMVWBQR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
12722
CH$LINK: COMPTOX
DTXSID1048207
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.582 min
MS$FOCUSED_ION: BASE_PEAK 251.0477
MS$FOCUSED_ION: PRECURSOR_M/Z 251.0468
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4900022.5
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2
PK$SPLASH: splash10-004i-9400000000-9938898dbde36afacc7a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0228 C4H3+ 1 51.0229 -1.98
53.0384 C4H5+ 1 53.0386 -2.57
65.0385 C5H5+ 1 65.0386 -0.8
77.0387 C6H5+ 1 77.0386 1.97
93.0338 C6H5O+ 1 93.0335 3.29
94.0416 C6H6O+ 1 94.0413 2.92
95.0494 C6H7O+ 1 95.0491 2.72
98.9844 H4O4P+ 1 98.9842 2.6
101.0153 C4H6OP+ 1 101.0151 2.27
106.0417 C7H6O+ 1 106.0413 3.81
138.9945 C6H4O2P+ 1 138.9943 0.85
141.0704 C11H9+ 1 141.0699 3.79
151.0548 C12H7+ 1 151.0542 3.49
152.0624 C12H8+ 1 152.0621 2.46
153.0702 C12H9+ 1 153.0699 2.33
157.0052 C6H6O3P+ 1 157.0049 1.87
168.0574 C12H8O+ 1 168.057 2.62
169.0654 C12H9O+ 1 169.0648 3.42
175.016 C6H8O4P+ 1 175.0155 2.81
187.0313 C11H8OP+ 1 187.0307 3.08
215.0258 C12H8O2P+ 1 215.0256 0.61
233.0373 C12H10O3P+ 1 233.0362 4.78
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
51.0228 19494.7 42
53.0384 1768.6 3
65.0385 3186.5 6
77.0387 462618.6 999
93.0338 1124.9 2
94.0416 7984 17
95.0494 137302.8 296
98.9844 14672.5 31
101.0153 1870.9 4
106.0417 1529.2 3
138.9945 2432.9 5
141.0704 1952 4
151.0548 13949.3 30
152.0624 196316.4 423
153.0702 10446.6 22
157.0052 5843.1 12
168.0574 37462.9 80
169.0654 5106 11
175.016 28279.7 61
187.0313 3584.6 7
215.0258 7202 15
233.0373 2050.6 4
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