MassBank Record: EQ367006



 Di-n-butyl phthalate; LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ367006
RECORD_TITLE: Di-n-butyl phthalate; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal) AC$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$SPLASH: splash10-00xs-5900000000-02c97dee9727d0badc2e PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 50.0151 C4H2+ 1 50.0151 0.57 53.0023 C3HO+ 1 53.0022 1.3 53.9975 C2NO+ 1 53.9974 0.74 55.0179 C3H3O+ 1 55.0178 1.25 57.0699 C4H9+ 1 57.0699 1.11 62.015 C5H2+ 1 62.0151 -2.12 63.0229 C5H3+ 1 63.0229 -0.74 65.0386 C5H5+ 1 65.0386 0.98 67.9893 C3O2+ 1 67.9893 0.73 68.9972 C3HO2+ 1 68.9971 1.08 69.0336 C4H5O+ 1 69.0335 1.43 79.0179 C5H3O+ 1 79.0178 0.87 80.0257 C5H4O+ 1 80.0257 0.17 83.0128 C4H3O2+ 1 83.0128 0.41 93.0336 C6H5O+ 1 93.0335 1.49 98.0364 C5H6O2+ 1 98.0362 1.32 110.0363 C6H6O2+ 1 110.0362 0.36 111.0442 C6H7O2+ 1 111.0441 1.03 121.0286 C7H5O2+ 1 121.0284 1.27 121.0397 C6H5N2O+ 1 121.0396 0.92 122.0368 C7H6O2+ 1 122.0362 4.83 149.0235 C8H5O3+ 1 149.0233 1.41 167.0339 C8H7O4+ 1 167.0339 0.21 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 50.0151 490006.8 1 53.0023 3464445.8 9 53.9975 544035.2 1 55.0179 4376919.5 12 57.0699 16312755 46 62.015 359052.3 1 63.0229 384371.9 1 65.0386 348640192 999 67.9893 1414430.8 4 68.9972 1080590.6 3 69.0336 459595.1 1 79.0179 556585.4 1 80.0257 6195457.5 17 83.0128 440918.4 1 93.0336 70169376 201 98.0364 3247882.5 9 110.0363 491244.7 1 111.0442 50828368 145 121.0286 265884544 761 121.0397 171197152 490 122.0368 455634.8 1 149.0235 265988064 762 167.0339 473329.4 1 //