MassBank Record: SM835301



 Diethyl phthalate; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: SM835301
RECORD_TITLE: Diethyl phthalate; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8353

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 D03804 CH$LINK: PUBCHEM CID:6781 CH$LINK: INCHIKEY FLKPEMZONWLCSK-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 13837303
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 10.441 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 223.0962 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$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0002-0900000000-adbdc25fa7d0fdb4f868 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0385 C5H5+ 1 65.0386 -0.78 93.0335 C6H5O+ 1 93.0335 0.38 121.0284 C7H5O2+ 1 121.0284 0.05 149.0233 C8H5O3+ 1 149.0233 -0.01 163.039 C9H7O3+ 1 163.039 -0.06 167.0339 C8H7O4+ 1 167.0339 0.26 177.0546 C10H9O3+ 1 177.0546 -0.21 181.0495 C9H9O4+ 1 181.0495 -0.41 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 65.0385 206295.8 3 93.0335 112277.2 1 121.0284 1262506.9 19 149.0233 66349924 999 163.039 872088.1 13 167.0339 98555.1 1 177.0546 19318612 290 181.0495 810419.8 12 //