MassBank Record: SM881501



 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: SM881501
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 POSITIVE 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$CHROMATOGRAPHY: RETENTION_TIME 11.166 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 279.093 MS$FOCUSED_ION: PRECURSOR_M/Z 251.0468 MS$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: splash10-0udi-2390000000-607557e96ba39a755904 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 50.0153 C4H2+ 1 50.0151 4.47 53.0388 C4H5+ 1 53.0386 4.2 77.0386 C6H5+ 1 77.0386 0.22 81.0336 C5H5O+ 1 81.0335 0.76 94.0413 C6H6O+ 1 94.0413 -0.12 95.0492 C6H7O+ 1 95.0491 0.12 98.9842 H4O4P+ 1 98.9842 0.03 105.0447 C6H5N2+ 1 105.0447 0.17 109.0647 C7H9O+ 1 109.0648 -1.05 129.01 C5H6O2P+ 1 129.01 0.11 151.0539 C12H7+ 1 151.0542 -1.85 152.0621 C12H8+ 1 152.0621 0 153.0699 C12H9+ 1 153.0699 -0.07 157.0049 C6H6O3P+ 1 157.0049 -0.06 168.0569 C12H8O+ 1 168.057 -0.15 169.0648 C12H9O+ 1 169.0648 -0.13 171.0804 C12H11O+ 1 171.0804 -0.17 175.0155 C6H8O4P+ 1 175.0155 0.27 179.0603 C12H7N2+ 1 179.0604 -0.2 181.0758 C12H9N2+ 1 181.076 -1 215.0256 C12H8O2P+ 1 215.0256 -0.03 233.0363 C12H10O3P+ 1 233.0362 0.29 251.0468 C12H12O4P+ 1 251.0468 0.1 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 50.0153 93551.4 2 53.0388 1167803.1 36 77.0386 2136487.8 67 81.0336 138553.6 4 94.0413 365483.7 11 95.0492 6713321.5 212 98.9842 114303.3 3 105.0447 1426512.9 45 109.0647 65993.7 2 129.01 70208.5 2 151.0539 59386.7 1 152.0621 2877919 91 153.0699 4202043.5 133 157.0049 263347.2 8 168.0569 300612.1 9 169.0648 234161.7 7 171.0804 253115.4 8 175.0155 1990930.6 63 179.0603 68074.6 2 181.0758 69410.4 2 215.0256 410639 13 233.0363 2950708 93 251.0468 31530964 999 //