MassBank MassBank Search Contents Download

MassBank Record: MSBNK-Eawag-EQ367403

Diphenyl-phthalate; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Eawag-EQ367403
RECORD_TITLE: Diphenyl-phthalate; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-004i-4490000000-69c6f4d4a91165079ba3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.015 C4H2+ 1 50.0151 -1.23
  51.0229 C4H3+ 1 51.0229 -0.32
  53.0386 C4H5+ 1 53.0386 0.06
  55.0178 C3H3O+ 1 55.0178 -0.2
  77.0385 C6H5+ 1 77.0386 -1.51
  81.0335 C5H5O+ 1 81.0335 -0.51
  94.0413 C6H6O+ 1 94.0413 -0.17
  95.0491 C6H7O+ 1 95.0491 -0.33
  105.0335 C7H5O+ 1 105.0335 -0.2
  105.0447 C6H5N2+ 1 105.0447 -0.23
  106.0417 C7H6O+ 1 106.0413 3.24
  141.0698 C11H9+ 1 141.0699 -0.76
  152.062 C12H8+ 1 152.0621 -0.54
  153.0699 C12H9+ 1 153.0699 -0.17
  169.0647 C12H9O+ 1 169.0648 -0.48
  179.0488 C13H7O+ 1 179.0491 -1.91
  181.0647 C13H9O+ 1 181.0648 -0.56
  183.0441 C12H7O2+ 1 183.0441 0.02
  197.0597 C13H9O2+ 1 197.0597 -0.23
  207.0439 C14H7O2+ 1 207.0441 -0.61
  225.0546 C14H9O3+ 1 225.0546 -0.31
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  50.015 161203.6 2
  51.0229 647184.4 11
  53.0386 4553365.5 83
  55.0178 309466.5 5
  77.0385 9177007 168
  81.0335 502291.3 9
  94.0413 315440.3 5
  95.0491 13430963 246
  105.0335 1169846.6 21
  105.0447 9676188 177
  106.0417 78252.5 1
  141.0698 538522.9 9
  152.062 601702.9 11
  153.0699 7521740 137
  169.0647 1130103.8 20
  179.0488 81381.3 1
  181.0647 1138314.2 20
  183.0441 1084637.1 19
  197.0597 4010705.8 73
  207.0439 165289.8 3
  225.0546 54510332 999
//

system version 2.2
Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium
de.NBI logo
EAWAG logo
fnr logo
IPB logo
NORMAN logo
UFZ logo
LCSB logo
HBM4EU logo
nfdi4chem logo