MassBank Record: EQ367051



 Di-n-butyl phthalate; LC-ESI-QFT; MS2; CE: 15; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ367051
RECORD_TITLE: Di-n-butyl phthalate; LC-ESI-QFT; MS2; CE: 15; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal) AC$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$SPLASH: splash10-004i-0590000000-d7fd13586fba8d9bcbb8 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 77.0397 C6H5- 1 77.0397 0.99 105.0346 C7H5O- 1 105.0346 0.49 107.0504 C7H7O- 1 107.0502 1.14 121.0297 C7H5O2- 1 121.0295 1.21 125.0974 C8H13O- 1 125.0972 1.37 127.113 C8H15O- 1 127.1128 1.19 129.1286 C8H17O- 1 129.1285 1.25 134.0375 C8H6O2- 1 134.0373 1.36 135.0453 C8H7O2- 1 135.0452 1.31 147.009 C8H3O3- 1 147.0088 1.45 149.0244 C8H5O3- 1 149.0244 -0.25 165.0196 C8H5O4- 1 165.0193 1.8 173.1184 C9H17O3- 1 173.1183 0.3 179.0352 C9H7O4- 1 179.035 1.38 190.9988 C9H3O5- 1 190.9986 1.12 203.1442 C14H19O- 1 203.1441 0.25 205.16 C14H21O- 1 205.1598 0.93 231.1388 C15H19O2- 1 231.1391 -1.01 233.155 C15H21O2- 1 233.1547 1.36 249.1499 C15H21O3- 1 249.1496 1.29 277.1448 C16H21O4- 1 277.1445 1.11 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 77.0397 153362.2 6 105.0346 70630.9 3 107.0504 725908.1 31 121.0297 2501382.5 109 125.0974 78647.1 3 127.113 3257161.5 142 129.1286 355153.8 15 134.0375 8201884.5 357 135.0453 367145.2 16 147.009 904275.4 39 149.0244 51266.4 2 165.0196 53356.6 2 173.1184 33101.5 1 179.0352 31108.2 1 190.9988 44772.3 1 203.1442 28984.3 1 205.16 1120433.5 48 231.1388 24376.3 1 233.155 2893003.5 126 249.1499 37044.9 1 277.1448 22897106 999 //