MassBank Record: EQ367052



 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: EQ367052
RECORD_TITLE: Di-n-butyl phthalate; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal) AC$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 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$SPLASH: splash10-003r-0900000000-26a0280d411587ad0406 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 75.024 C6H3- 1 75.024 -0.32 77.0397 C6H5- 1 77.0397 -0.05 93.0347 C6H5O- 1 93.0346 0.99 105.0346 C7H5O- 1 105.0346 0.49 107.0504 C7H7O- 1 107.0502 1.14 119.0141 C7H3O2- 1 119.0139 2.24 121.0297 C7H5O2- 1 121.0295 1.63 125.0974 C8H13O- 1 125.0972 1.29 127.113 C8H15O- 1 127.1128 1.51 129.1287 C8H17O- 1 129.1285 1.4 134.0375 C8H6O2- 1 134.0373 1.28 135.0453 C8H7O2- 1 135.0452 1.09 147.009 C8H3O3- 1 147.0088 1.65 149.0246 C8H5O3- 1 149.0244 1.43 155.1079 C9H15O2- 1 155.1078 0.95 165.0192 C8H5O4- 1 165.0193 -0.62 173.1187 C9H17O3- 1 173.1183 2.15 179.0351 C9H7O4- 1 179.035 0.71 190.9989 C9H3O5- 1 190.9986 1.43 203.1444 C14H19O- 1 203.1441 1.09 205.16 C14H21O- 1 205.1598 1.08 231.1394 C15H19O2- 1 231.1391 1.41 233.155 C15H21O2- 1 233.1547 1.19 277.1448 C16H21O4- 1 277.1445 0.96 PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 75.024 22752.4 1 77.0397 128171.3 9 93.0347 44235.7 3 105.0346 61868.4 4 107.0504 894724.4 65 119.0141 21804.8 1 121.0297 3630686.2 265 125.0974 136150.1 9 127.113 6079253 445 129.1287 539729.1 39 134.0375 13641386 999 135.0453 534051.4 39 147.009 1861103.2 136 149.0246 48418.4 3 155.1079 38938.8 2 165.0192 76489.2 5 173.1187 59432.5 4 179.0351 55689.2 4 190.9989 90714.2 6 203.1444 58231.9 4 205.16 467999.8 34 231.1394 100443.8 7 233.155 555735.3 40 277.1448 1689538.4 123 //