MassBank Record: SM881554



 Diphenylphosphate; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
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$LINK: CHEMSPIDER 12722
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE 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 //