MassBank Record: EQ367007



 Di-n-butyl phthalate; LC-ESI-QFT; MS2; CE: 120; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ367007
RECORD_TITLE: Di-n-butyl phthalate; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal) AC$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$SPLASH: splash10-014i-9200000000-2b0820b30884f0f997a5 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0023 C3HO+ 1 53.0022 1.49 53.9975 C2NO+ 1 53.9974 1.67 55.0179 C3H3O+ 1 55.0178 1.25 57.0699 C4H9+ 1 57.0699 1.28 65.0386 C5H5+ 1 65.0386 0.98 67.9893 C3O2+ 1 67.9893 0.43 68.9972 C3HO2+ 1 68.9971 1.66 80.0257 C5H4O+ 1 80.0257 0.92 93.0336 C6H5O+ 1 93.0335 1.6 98.0363 C5H6O2+ 1 98.0362 0.81 111.0442 C6H7O2+ 1 111.0441 1.21 121.0285 C7H5O2+ 1 121.0284 1.19 121.0398 C6H5N2O+ 1 121.0396 1.16 149.0235 C8H5O3+ 1 149.0233 1.2 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 53.0023 9539655 19 53.9975 2019690.9 4 55.0179 1881377.1 3 57.0699 2175015.5 4 65.0386 478011712 999 67.9893 1891247 3 68.9972 505031.9 1 80.0257 997352.1 2 93.0336 17283244 36 98.0363 522525.1 1 111.0442 20556984 42 121.0285 33695400 70 121.0398 52191532 109 149.0235 10939265 22 //