MassBank Record: EQ367008



 Di-n-butyl phthalate; LC-ESI-QFT; MS2; CE: 150; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ367008
RECORD_TITLE: Di-n-butyl phthalate; LC-ESI-QFT; MS2; CE: 150; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs MDepartment of Environmental Chemistry, Eawag and Thomaidis N, University of Athens, Schymanski EDepartment of Environmental Chemistry, Eawag and Thomaidis N, University of Athens, Singer HDepartment of Environmental Chemistry, Eawag and Thomaidis N, University of Athens, 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 3670

CH$NAME: Di-n-butyl phthalate CH$NAME: Dibutyl phthalate CH$NAME: dibutyl benzene-1,2-dicarboxylate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C16H22O4 CH$EXACT_MASS: 278.15181 CH$SMILES: CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC CH$IUPAC: InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 CH$LINK: CAS 84-74-2 CH$LINK: CHEBI 34687 CH$LINK: KEGG C14214 CH$LINK: PUBCHEM 3026 CH$LINK: INCHIKEY DOIRQSBPFJWKBE-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 13837319
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 14.2 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 279.1587 MS$FOCUSED_ION: PRECURSOR_M/Z 279.1591 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$SPLASH: splash10-014i-9000000000-5d4f80a8a661596a7cc8 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 50.0151 C4H2+ 1 50.0151 0.37 51.023 C4H3+ 1 51.0229 2.03 52.0183 C3H2N+ 1 52.0182 2.2 53.0023 C3HO+ 1 53.0022 1.49 53.9975 C2NO+ 1 53.9974 1.11 54.01 C3H2O+ 1 54.01 0.26 55.0179 C3H3O+ 1 55.0178 0.71 62.0151 C5H2+ 1 62.0151 0.3 63.023 C5H3+ 1 63.0229 0.69 65.0386 C5H5+ 1 65.0386 0.98 67.9893 C3O2+ 1 67.9893 0.58 68.9972 C3HO2+ 1 68.9971 0.64 74.0151 C6H2+ 1 74.0151 -0.56 75.023 C6H3+ 1 75.0229 0.71 92.0258 C6H4O+ 1 92.0257 1.89 93.0337 C6H5O+ 1 93.0335 2.35 111.0441 C6H7O2+ 1 111.0441 0.49 121.0286 C7H5O2+ 1 121.0284 1.27 121.0398 C6H5N2O+ 1 121.0396 1.41 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 50.0151 419624.2 1 51.023 1665264.9 6 52.0183 398399.5 1 53.0023 21470910 82 53.9975 4630461.5 17 54.01 764268.1 2 55.0179 859628.1 3 62.0151 297388.9 1 63.023 1479665.4 5 65.0386 261043984 999 67.9893 4412853 16 68.9972 352998.7 1 74.0151 412300.1 1 75.023 504910.5 1 92.0258 377469.6 1 93.0337 1496027.8 5 111.0441 2260024.2 8 121.0286 2196348.5 8 121.0398 5641928.5 21 //