MassBank Record: EQ367053



 Di-n-butyl phthalate; LC-ESI-QFT; MS2; CE: 45; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ367053
RECORD_TITLE: Di-n-butyl phthalate; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal) AC$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$SPLASH: splash10-003r-0900000000-01dec35be5d4cb24d183 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 69.0346 C4H5O- 1 69.0346 0.75 75.0241 C6H3- 1 75.024 0.88 77.0397 C6H5- 1 77.0397 0.86 93.0347 C6H5O- 1 93.0346 0.88 103.019 C7H3O- 1 103.0189 0.99 105.0346 C7H5O- 1 105.0346 0.49 107.0504 C7H7O- 1 107.0502 1.32 108.0218 C6H4O2- 1 108.0217 1.32 109.066 C7H9O- 1 109.0659 0.93 111.0817 C7H11O- 1 111.0815 1.72 119.014 C7H3O2- 1 119.0139 1.57 121.0297 C7H5O2- 1 121.0295 1.63 125.0974 C8H13O- 1 125.0972 1.61 127.113 C8H15O- 1 127.1128 1.35 129.1287 C8H17O- 1 129.1285 1.48 134.0375 C8H6O2- 1 134.0373 1.58 135.0453 C8H7O2- 1 135.0452 1.31 147.009 C8H3O3- 1 147.0088 1.51 149.0246 C8H5O3- 1 149.0244 1.02 155.1081 C9H15O2- 1 155.1078 2.04 165.0194 C8H5O4- 1 165.0193 0.65 173.1186 C9H17O3- 1 173.1183 1.46 179.0354 C9H7O4- 1 179.035 2.61 190.9989 C9H3O5- 1 190.9986 1.69 203.1443 C14H19O- 1 203.1441 0.74 205.1602 C14H21O- 1 205.1598 2.05 231.1391 C15H19O2- 1 231.1391 0.11 233.1549 C15H21O2- 1 233.1547 0.97 277.1445 C16H21O4- 1 277.1445 -0.12 PK$NUM_PEAK: 29 PK$PEAK: m/z int. rel.int. 69.0346 5564.3 1 75.0241 111030.4 22 77.0397 80875.5 16 93.0347 114439.7 22 103.019 42078.8 8 105.0346 25919.2 5 107.0504 279145.5 55 108.0218 6251.4 1 109.066 5996.9 1 111.0817 22731.6 4 119.014 129684.6 25 121.0297 2330383.8 465 125.0974 99013 19 127.113 3736312 746 129.1287 78904.3 15 134.0375 5002370 999 135.0453 314543.5 62 147.009 1352102.9 270 149.0246 21863.9 4 155.1081 8312.9 1 165.0194 51516.6 10 173.1186 9155.1 1 179.0354 41111.6 8 190.9989 67829.7 13 203.1443 68401.3 13 205.1602 8805.6 1 231.1391 20806 4 233.1549 6193.7 1 277.1445 7177.9 1 //