MassBank Record: EQ367055



 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: EQ367055
RECORD_TITLE: Di-n-butyl phthalate; LC-ESI-QFT; MS2; CE: 75; R=35000; [M-H]-
DATE: 2015.08.26
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 NEGATIVE 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 13.8 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 277.1444 MS$FOCUSED_ION: PRECURSOR_M/Z 277.1445 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$SPLASH: splash10-004i-6900000000-88c2bba04cf08d8a94e7 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 71.0504 C4H7O- 1 71.0502 2.41 75.0242 C6H3- 1 75.024 1.82 77.0399 C6H5- 1 77.0397 2.29 83.0503 C5H7O- 1 83.0502 0.98 93.0347 C6H5O- 1 93.0346 1.09 103.019 C7H3O- 1 103.0189 0.99 107.0504 C7H7O- 1 107.0502 1.51 109.0659 C7H9O- 1 109.0659 0.38 111.0819 C7H11O- 1 111.0815 2.8 119.0139 C7H3O2- 1 119.0139 0.73 121.0297 C7H5O2- 1 121.0295 1.38 125.0973 C8H13O- 1 125.0972 1.13 127.113 C8H15O- 1 127.1128 1.35 134.0376 C8H6O2- 1 134.0373 1.73 135.0451 C8H7O2- 1 135.0452 -0.1 147.009 C8H3O3- 1 147.0088 1.72 165.0194 C8H5O4- 1 165.0193 0.23 179.0354 C9H7O4- 1 179.035 2.28 190.9989 C9H3O5- 1 190.9986 1.69 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 71.0504 16990.3 17 75.0242 986940.2 999 77.0399 23372.6 23 83.0503 8938.9 9 93.0347 86859.6 87 103.019 100169.9 101 107.0504 4862.7 4 109.0659 4795.9 4 111.0819 30503.9 30 119.0139 91121 92 121.0297 549128.9 555 125.0973 55205 55 127.113 359716.4 364 134.0376 65398 66 135.0451 6897 6 147.009 179543.3 181 165.0194 4891.3 4 179.0354 4378.3 4 190.9989 4063.1 4 //