ACCESSION: MSBNK-Eawag-EQ367254
RECORD_TITLE: Diethyl-phthalate; LC-ESI-QFT; MS2; CE: 60; R=35000; [M-H]-
DATE: 2015.08.26
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 112.9857
MS$FOCUSED_ION: PRECURSOR_M/Z 221.0819
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$SPLASH: splash10-00di-9400000000-2a69601f610fdcd4f477
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0346 C4H5O- 1 69.0346 0.75
  71.0503 C4H7O- 1 71.0502 1.15
  75.024 C6H3- 1 75.024 0.22
  93.0346 C6H5O- 1 93.0346 -0.2
  99.0453 C5H7O2- 1 99.0452 1.18
  103.0191 C7H3O- 1 103.0189 1.47
  107.0502 C7H7O- 1 107.0502 -0.45
  108.0219 C6H4O2- 1 108.0217 1.78
  108.9887 HN2O5- 1 108.9891 -3.44
  119.0139 C7H3O2- 1 119.0139 0.48
  121.0296 C7H5O2- 1 121.0295 0.39
  134.0375 C8H6O2- 1 134.0373 1.28
  147.009 C8H3O3- 1 147.0088 1.31
  147.0816 C10H11O- 1 147.0815 0.69
  149.0564 C4H9N2O4- 1 149.0568 -2.35
  165.0192 C8H5O4- 1 165.0193 -0.8
  179.0357 C9H7O4- 1 179.035 3.79
  190.9986 C9H3O5- 1 190.9986 0.07
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  69.0346 27638.7 436
  71.0503 63325.7 999
  75.024 6931.5 109
  93.0346 5478.9 86
  99.0453 520 8
  103.0191 1107.4 17
  107.0502 1469.6 23
  108.0219 402.6 6
  108.9887 522.6 8
  119.0139 658.9 10
  121.0296 31865.6 502
  134.0375 3696.4 58
  147.009 3919.5 61
  147.0816 4383.4 69
  149.0564 312.9 4
  165.0192 635.8 10
  179.0357 288.4 4
  190.9986 1444.2 22
//