ACCESSION: MSBNK-Eawag-EQ367255
RECORD_TITLE: Diethyl-phthalate; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-00di-9200000000-19d7f94c7af5b78aca58
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0346 C4H5O- 1 69.0346 0.89
  71.0503 C4H7O- 1 71.0502 1.29
  75.0241 C6H3- 1 75.024 0.75
  93.0346 C6H5O- 1 93.0346 0.13
  103.0189 C7H3O- 1 103.0189 -0.66
  119.0141 C7H3O2- 1 119.0139 2.24
  121.0296 C7H5O2- 1 121.0295 0.47
  134.0372 C8H6O2- 1 134.0373 -0.66
  147.0088 C8H3O3- 1 147.0088 0.42
  147.0816 C10H11O- 1 147.0815 0.69
  149.0562 C4H9N2O4- 1 149.0568 -4.09
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  69.0346 15505.3 544
  71.0503 28424.8 999
  75.0241 12072.9 424
  93.0346 2224 78
  103.0189 620.8 21
  119.0141 572.4 20
  121.0296 14549.7 511
  134.0372 542.9 19
  147.0088 596.5 20
  147.0816 1556.4 54
  149.0562 438.9 15
//