ACCESSION: MSBNK-UFZ-WANA0367155BE0PH
RECORD_TITLE: Diphenylphosphate; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2023.08.12
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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 11.598 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 4320617
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$SPLASH: splash10-0fb9-9720000000-8fb07220eb86d28194b9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 1 53.0386 -2.35
  77.0387 C6H5+ 1 77.0386 2.1
  94.0414 C6H6O+ 1 94.0413 1.23
  95.0494 C6H7O+ 1 95.0491 2.88
  98.9844 H4O4P+ 1 98.9842 2.74
  129.0101 C5H6O2P+ 1 129.01 1.15
  151.0547 C12H7+ 1 151.0542 3.07
  152.0625 C12H8+ 1 152.0621 2.74
  153.0703 C12H9+ 1 153.0699 2.62
  157.0053 C6H6O3P+ 1 157.0049 2.44
  168.0574 C12H8O+ 1 168.057 2.63
  169.0653 C12H9O+ 1 169.0648 2.89
  171.0806 C12H11O+ 1 171.0804 0.99
  175.016 C6H8O4P+ 1 175.0155 2.75
  215.0262 C12H8O2P+ 1 215.0256 2.38
  233.0367 C12H10O3P+ 1 233.0362 2.25
  251.0474 C12H12O4P+ 1 251.0468 2.5
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  53.0385 1537.8 4
  77.0387 336615.4 999
  94.0414 5535.3 16
  95.0494 174740.6 518
  98.9844 13016.3 38
  129.0101 3889.3 11
  151.0547 6691.4 19
  152.0625 148682.2 441
  153.0703 148065.8 439
  157.0053 12840.2 38
  168.0574 13271.3 39
  169.0653 4829.7 14
  171.0806 2284.9 6
  175.016 99475.8 295
  215.0262 34177.4 101
  233.0367 60679.9 180
  251.0474 55385.6 164
//