MassBank Record: EQ367054



 Di-n-butyl phthalate; LC-ESI-QFT; MS2; CE: 60; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ367054
RECORD_TITLE: Di-n-butyl phthalate; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal) AC$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$SPLASH: splash10-00b9-1900000000-0a9f876d83f5cdff62be PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 69.0348 C4H5O- 1 69.0346 2.78 71.0504 C4H7O- 1 71.0502 2.13 75.0242 C6H3- 1 75.024 1.82 77.0398 C6H5- 1 77.0397 2.03 83.0503 C5H7O- 1 83.0502 1.22 93.0347 C6H5O- 1 93.0346 1.09 103.0191 C7H3O- 1 103.0189 1.28 105.0347 C7H5O- 1 105.0346 0.97 107.0503 C7H7O- 1 107.0502 1.04 111.0817 C7H11O- 1 111.0815 1.18 119.014 C7H3O2- 1 119.0139 1.4 121.0297 C7H5O2- 1 121.0295 1.63 125.0973 C8H13O- 1 125.0972 1.13 127.113 C8H15O- 1 127.1128 1.35 129.1288 C8H17O- 1 129.1285 2.1 134.0375 C8H6O2- 1 134.0373 1.51 135.0454 C8H7O2- 1 135.0452 1.53 147.009 C8H3O3- 1 147.0088 1.85 165.0195 C8H5O4- 1 165.0193 1.2 179.0353 C9H7O4- 1 179.035 1.72 190.9988 C9H3O5- 1 190.9986 0.96 203.144 C14H19O- 1 203.1441 -0.54 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 69.0348 5800.3 3 71.0504 20641 13 75.0242 480436.5 321 77.0398 38196.2 25 83.0503 36749.8 24 93.0347 131691.7 88 103.0191 110813.1 74 105.0347 22055.1 14 107.0503 51080.2 34 111.0817 32274.8 21 119.014 165678 110 121.0297 1320025.4 883 125.0973 94010.8 62 127.113 1492944.9 999 129.1288 7672.7 5 134.0375 844431.9 565 135.0454 94193.4 63 147.009 571768.6 382 165.0195 18687.8 12 179.0353 8380 5 190.9988 29215.8 19 203.144 17156.3 11 //