ACCESSION: MSBNK-Eawag-EQ367208
RECORD_TITLE: Diethyl-phthalate; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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$SPLASH: splash10-014i-9000000000-06f59bdd387a43c56886
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 0.07
  53.0022 C3HO+ 1 53.0022 0.36
  53.9975 C2NO+ 1 53.9974 0.18
  54.01 C3H2O+ 1 54.01 0.44
  63.0229 C5H3+ 1 63.0229 -1.06
  65.0386 C5H5+ 1 65.0386 -0.25
  67.9893 C3O2+ 1 67.9893 -0.3
  68.9971 C3HO2+ 1 68.9971 -0.66
  75.0229 C6H3+ 1 75.0229 -0.89
  92.0258 C6H4O+ 1 92.0257 1.89
  93.0335 C6H5O+ 1 93.0335 0.42
  111.044 C6H7O2+ 1 111.0441 -0.14
  121.0284 C7H5O2+ 1 121.0284 -0.13
  121.0396 C6H5N2O+ 1 121.0396 -0.16
  149.0235 C8H5O3+ 1 149.0233 1.27
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  51.0229 237940.2 2
  53.0022 4402356 54
  53.9975 980806.2 12
  54.01 242204 2
  63.0229 293367.5 3
  65.0386 81351584 999
  67.9893 1096282.6 13
  68.9971 82985.2 1
  75.0229 264221 3
  92.0258 254465.7 3
  93.0335 717456 8
  111.044 1036380.6 12
  121.0284 670986.6 8
  121.0396 1903848.5 23
  149.0235 118212.8 1
//