ACCESSION: MSBNK-Eawag-EQ367402
RECORD_TITLE: Diphenyl-phthalate; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3674

CH$NAME: Diphenyl-phthalate
CH$NAME: Diphenyl phthalate
CH$NAME: Diphenyl benzene-1,2-dicarboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₀H₁₄O₄
CH$EXACT_MASS: 318.08921
CH$SMILES: C1=CC=C(C=C1)OC(=O)C2=CC=CC=C2C(=O)OC3=CC=CC=C3
CH$IUPAC: InChI=1S/C20H14O4/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16/h1-14H
CH$LINK: CAS 443-85-6
CH$LINK: CHEBI 60819
CH$LINK: PUBCHEM CID:6778
CH$LINK: INCHIKEY DWNAQMUDCDVSLT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6520
CH$LINK: COMPTOX DTXSID3021778

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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 225.054
MS$FOCUSED_ION: PRECURSOR_M/Z 319.0965
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 1.9.6

PK$SPLASH: splash10-004i-0090000000-807b5aa3cd6732cd3c27
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 -0.12
  95.0491 C6H7O+ 1 95.0491 -0.22
  105.0447 C6H5N2+ 1 105.0447 -0.23
  153.0698 C12H9+ 1 153.0699 -0.37
  181.0646 C13H9O+ 1 181.0648 -0.84
  183.0443 C12H7O2+ 1 183.0441 1.55
  197.0596 C13H9O2+ 1 197.0597 -0.39
  225.0546 C14H9O3+ 1 225.0546 -0.31
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  53.0386 437764.7 4
  77.0381 1786848.75 17
  95.0491 1244202.6 11
  105.0447 842385.6 8
  153.0698 1523332.9 14
  181.0646 273987.5 2
  183.0443 309775.4 2
  197.0596 724953.6 6
  225.0546 103893360 999
//