MassBank Record: EQ367005



 Di-n-butyl phthalate; LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ367005
RECORD_TITLE: Di-n-butyl phthalate; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal) AC$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$SPLASH: splash10-006t-1900000000-29635db4a2da5e62db7f PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0022 C3HO+ 1 53.0022 -0.21 55.0179 C3H3O+ 1 55.0178 0.16 57.0699 C4H9+ 1 57.0699 1.11 65.0386 C5H5+ 1 65.0386 0.82 80.0257 C5H4O+ 1 80.0257 0.67 93.0336 C6H5O+ 1 93.0335 1.38 98.0364 C5H6O2+ 1 98.0362 1.42 111.0442 C6H7O2+ 1 111.0441 1.03 121.0285 C7H5O2+ 1 121.0284 1.19 121.0397 C6H5N2O+ 1 121.0396 0.92 149.0235 C8H5O3+ 1 149.0233 1.2 163.0391 C9H7O3+ 1 163.039 0.49 167.0342 C8H7O4+ 1 167.0339 1.89 181.0497 C9H9O4+ 1 181.0495 1.19 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 53.0022 2269896.2 3 55.0179 1942547.8 2 57.0699 33268184 48 65.0386 117857384 171 80.0257 3780700.2 5 93.0336 51352000 74 98.0364 1684766.5 2 111.0442 25421238 36 121.0285 324297760 470 121.0397 113256280 164 149.0235 688119360 999 163.0391 1622947 2 167.0342 1202601 1 181.0497 1243464.8 1 //