ACCESSION: MSBNK-Eawag-EQ367206
RECORD_TITLE: Diethyl-phthalate; LC-ESI-QFT; MS2; CE: 90; 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 3672

CH$NAME: Diethyl-phthalate
CH$NAME: Diethyl phthalate
CH$NAME: Diethyl benzene-1,2-dicarboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₄O₄
CH$EXACT_MASS: 222.08921
CH$SMILES: CCOC(=O)C1=CC=CC=C1C(=O)OCC
CH$IUPAC: InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3
CH$LINK: CAS 84-66-2
CH$LINK: CHEBI 34698
CH$LINK: KEGG C14175
CH$LINK: PUBCHEM CID:6781
CH$LINK: INCHIKEY FLKPEMZONWLCSK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 13837303
CH$LINK: COMPTOX DTXSID7021780

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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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 8.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 223.0959
MS$FOCUSED_ION: PRECURSOR_M/Z 223.0965
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$SPLASH: splash10-00xs-4900000000-ac8b2ce4bcb6a6724cf3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0227 C4H3+ 1 51.0229 -3.66
  53.0021 C3HO+ 1 53.0022 -1.91
  53.9974 C2NO+ 1 53.9974 0
  55.0179 C3H3O+ 1 55.0178 0.16
  63.0227 C5H3+ 1 63.0229 -3.12
  65.0385 C5H5+ 1 65.0386 -0.56
  67.9893 C3O2+ 1 67.9893 0.14
  68.997 C3HO2+ 1 68.9971 -2.11
  79.0178 C5H3O+ 1 79.0178 -0.77
  80.0256 C5H4O+ 1 80.0257 -0.95
  93.0335 C6H5O+ 1 93.0335 -0.01
  98.0361 C5H6O2+ 1 98.0362 -1.03
  111.044 C6H7O2+ 1 111.0441 -0.32
  121.0284 C7H5O2+ 1 121.0284 -0.21
  121.0396 C6H5N2O+ 1 121.0396 -0.57
  122.0366 C7H6O2+ 1 122.0362 2.94
  149.0233 C8H5O3+ 1 149.0233 0
  167.0337 C8H7O4+ 1 167.0339 -0.87
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  51.0227 100995.1 1
  53.0021 443704.2 4
  53.9974 133214.4 1
  55.0179 721891.4 7
  63.0227 243313.5 2
  65.0385 92559712 999
  67.9893 129190.7 1
  68.997 428409.2 4
  79.0178 276485.8 2
  80.0256 1504043.1 16
  93.0335 20874446 225
  98.0361 765063.6 8
  111.044 14457872 156
  121.0284 82430496 889
  121.0396 49192952 530
  122.0366 314611.3 3
  149.0233 87531952 944
  167.0337 233168.8 2
//