ACCESSION: MSBNK-UFZ-WANA036713D9F1PH
RECORD_TITLE: Diphenylphosphate; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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$SPLASH: splash10-0ufr-8980000000-1e4ebfc9ea0fd2b7a383
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 1 53.0386 -0.98
  77.0387 C6H5+ 1 77.0386 1.8
  94.0415 C6H6O+ 1 94.0413 2.04
  95.0494 C6H7O+ 1 95.0491 2.56
  98.9844 H4O4P+ 1 98.9842 2.51
  129.0104 C5H6O2P+ 1 129.01 2.81
  151.0547 C12H7+ 1 151.0542 3.38
  152.0625 C12H8+ 1 152.0621 2.64
  153.0702 C12H9+ 1 153.0699 2.42
  157.0052 C6H6O3P+ 1 157.0049 2.15
  168.0575 C12H8O+ 1 168.057 3.17
  169.0654 C12H9O+ 1 169.0648 3.43
  171.0809 C12H11O+ 1 171.0804 2.6
  175.0159 C6H8O4P+ 1 175.0155 2.58
  215.0261 C12H8O2P+ 1 215.0256 2.17
  233.0368 C12H10O3P+ 1 233.0362 2.44
  251.0474 C12H12O4P+ 1 251.0468 2.44
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  53.0385 1220.3 4
  77.0387 260898.3 871
  94.0415 2787.6 9
  95.0494 171283.6 571
  98.9844 13293.7 44
  129.0104 2670.6 8
  151.0547 5290.3 17
  152.0625 90813.5 303
  153.0702 269599 900
  157.0052 20752.6 69
  168.0575 1632.6 5
  169.0654 3257.7 10
  171.0809 6373.9 21
  175.0159 102452.2 342
  215.0261 41001.5 136
  233.0368 108447.4 362
  251.0474 299211.9 999
//