ACCESSION: MSBNK-Eawag-EQ367008
RECORD_TITLE: Di-n-butyl phthalate; LC-ESI-QFT; MS2; CE: 150; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, 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 CID:3026
CH$LINK: INCHIKEY DOIRQSBPFJWKBE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 13837319
CH$LINK: COMPTOX DTXSID2021781

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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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 14.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 279.1587
MS$FOCUSED_ION: PRECURSOR_M/Z 279.1591
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$SPLASH: splash10-014i-9000000000-5d4f80a8a661596a7cc8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.37
  51.023 C4H3+ 1 51.0229 2.03
  52.0183 C3H2N+ 1 52.0182 2.2
  53.0023 C3HO+ 1 53.0022 1.49
  53.9975 C2NO+ 1 53.9974 1.11
  54.01 C3H2O+ 1 54.01 0.26
  55.0179 C3H3O+ 1 55.0178 0.71
  62.0151 C5H2+ 1 62.0151 0.3
  63.023 C5H3+ 1 63.0229 0.69
  65.0386 C5H5+ 1 65.0386 0.98
  67.9893 C3O2+ 1 67.9893 0.58
  68.9972 C3HO2+ 1 68.9971 0.64
  74.0151 C6H2+ 1 74.0151 -0.56
  75.023 C6H3+ 1 75.0229 0.71
  92.0258 C6H4O+ 1 92.0257 1.89
  93.0337 C6H5O+ 1 93.0335 2.35
  111.0441 C6H7O2+ 1 111.0441 0.49
  121.0286 C7H5O2+ 1 121.0284 1.27
  121.0398 C6H5N2O+ 1 121.0396 1.41
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  50.0151 419624.2 1
  51.023 1665264.9 6
  52.0183 398399.5 1
  53.0023 21470910 82
  53.9975 4630461.5 17
  54.01 764268.1 2
  55.0179 859628.1 3
  62.0151 297388.9 1
  63.023 1479665.4 5
  65.0386 261043984 999
  67.9893 4412853 16
  68.9972 352998.7 1
  74.0151 412300.1 1
  75.023 504910.5 1
  92.0258 377469.6 1
  93.0337 1496027.8 5
  111.0441 2260024.2 8
  121.0286 2196348.5 8
  121.0398 5641928.5 21
//