MassBank Record: EQ367002



 Di-n-butyl phthalate; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ367002
RECORD_TITLE: Di-n-butyl phthalate; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal) AC$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$SPLASH: splash10-0002-0900000000-78eaf490a7fb4d87b419 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 57.0699 C4H9+ 1 57.0699 0.93 65.0385 C5H5+ 1 65.0386 -0.87 149.0234 C8H5O3+ 1 149.0233 0.87 163.0391 C9H7O3+ 1 163.039 0.92 167.0344 C8H7O4+ 1 167.0339 3.2 181.0499 C9H9O4+ 1 181.0495 1.79 205.086 C12H13O3+ 1 205.0859 0.53 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 57.0699 63941992 36 65.0385 3904547.8 2 149.0234 1762206464 999 163.0391 3104457.2 1 167.0344 3210736.8 1 181.0499 4379533 2 205.086 4861354.5 2 //