ACCESSION: MSBNK-Eawag-EQ367006
RECORD_TITLE: Di-n-butyl phthalate; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-00xs-5900000000-02c97dee9727d0badc2e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.57
  53.0023 C3HO+ 1 53.0022 1.3
  53.9975 C2NO+ 1 53.9974 0.74
  55.0179 C3H3O+ 1 55.0178 1.25
  57.0699 C4H9+ 1 57.0699 1.11
  62.015 C5H2+ 1 62.0151 -2.12
  63.0229 C5H3+ 1 63.0229 -0.74
  65.0386 C5H5+ 1 65.0386 0.98
  67.9893 C3O2+ 1 67.9893 0.73
  68.9972 C3HO2+ 1 68.9971 1.08
  69.0336 C4H5O+ 1 69.0335 1.43
  79.0179 C5H3O+ 1 79.0178 0.87
  80.0257 C5H4O+ 1 80.0257 0.17
  83.0128 C4H3O2+ 1 83.0128 0.41
  93.0336 C6H5O+ 1 93.0335 1.49
  98.0364 C5H6O2+ 1 98.0362 1.32
  110.0363 C6H6O2+ 1 110.0362 0.36
  111.0442 C6H7O2+ 1 111.0441 1.03
  121.0286 C7H5O2+ 1 121.0284 1.27
  121.0397 C6H5N2O+ 1 121.0396 0.92
  122.0368 C7H6O2+ 1 122.0362 4.83
  149.0235 C8H5O3+ 1 149.0233 1.41
  167.0339 C8H7O4+ 1 167.0339 0.21
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  50.0151 490006.8 1
  53.0023 3464445.8 9
  53.9975 544035.2 1
  55.0179 4376919.5 12
  57.0699 16312755 46
  62.015 359052.3 1
  63.0229 384371.9 1
  65.0386 348640192 999
  67.9893 1414430.8 4
  68.9972 1080590.6 3
  69.0336 459595.1 1
  79.0179 556585.4 1
  80.0257 6195457.5 17
  83.0128 440918.4 1
  93.0336 70169376 201
  98.0364 3247882.5 9
  110.0363 491244.7 1
  111.0442 50828368 145
  121.0286 265884544 761
  121.0397 171197152 490
  122.0368 455634.8 1
  149.0235 265988064 762
  167.0339 473329.4 1
//