ACCESSION: MSBNK-UFZ-WANA0367213166PH
RECORD_TITLE: Diphenylphosphate; LC-ESI-ITFT; MS2; CE: 70%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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$SPLASH: splash10-0fb9-9600000000-cf423ec875b902d17272
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0383 C4H5+ 1 53.0386 -4.29
  77.0385 C6H5+ 1 77.0386 -0.41
  93.0334 C6H5O+ 1 93.0335 -1.14
  94.0414 C6H6O+ 1 94.0413 0.97
  95.0492 C6H7O+ 1 95.0491 0.48
  98.9842 H4O4P+ 1 98.9842 0.21
  106.0416 C7H6O+ 1 106.0413 2.88
  109.0648 C7H9O+ 1 109.0648 -0.15
  129.0098 C5H6O2P+ 1 129.01 -1.55
  138.9942 C6H4O2P+ 1 138.9943 -1.01
  141.0694 C11H9+ 1 141.0699 -3.13
  151.0543 C12H7+ 1 151.0542 0.46
  152.0621 C12H8+ 1 152.0621 0.45
  153.0699 C12H9+ 1 153.0699 0.24
  157.0048 C6H6O3P+ 1 157.0049 -0.37
  168.057 C12H8O+ 1 168.057 0.25
  169.065 C12H9O+ 1 169.0648 1.34
  171.0808 C12H11O+ 1 171.0804 1.87
  175.0156 C6H8O4P+ 1 175.0155 0.71
  187.0306 C11H8OP+ 1 187.0307 -0.43
  215.0258 C12H8O2P+ 1 215.0256 0.76
  233.0363 C12H10O3P+ 1 233.0362 0.45
  251.0468 C12H12O4P+ 1 251.0468 0.04
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  53.0383 3132 5
  77.0385 563664.9 999
  93.0334 1280.6 2
  94.0414 9953 17
  95.0492 221914.6 393
  98.9842 16413.3 29
  106.0416 2117.1 3
  109.0648 1422.6 2
  129.0098 2860.6 5
  138.9942 4615 8
  141.0694 1289.3 2
  151.0543 15483.6 27
  152.0621 249130 441
  153.0699 103012.7 182
  157.0048 13081.3 23
  168.057 35519.4 62
  169.065 7722.7 13
  171.0808 1489.4 2
  175.0156 122844.9 217
  187.0306 5102.1 9
  215.0258 33930.3 60
  233.0363 31754.4 56
  251.0468 11613.2 20
//