ACCESSION: MSBNK-CASMI_2016-SM881554
RECORD_TITLE: Diphenylphosphate; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]-
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8815

CH$NAME: Diphenylphosphate
CH$NAME: Diphenyl hydrogen phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₁O₄P
CH$EXACT_MASS: 250.03950
CH$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$LINK: PUBCHEM CID:13282
CH$LINK: INCHIKEY ASMQGLCHMVWBQR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 12722
CH$LINK: COMPTOX DTXSID1048207

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.084 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 249.0321
MS$FOCUSED_ION: PRECURSOR_M/Z 249.0322
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0002-0090000000-3ffc421b4890247964f8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  154.9904 C6H4O3P- 1 154.9904 0.16
  173.0009 C6H6O4P- 1 173.0009 -0.1
  249.0322 C12H10O4P- 1 249.0322 0.09
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  154.9904 4409939.5 48
  173.0009 332221.3 3
  249.0322 89943640 999
//