ACCESSION: MSBNK-Eawag-EQ367005
RECORD_TITLE: Di-n-butyl phthalate; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-006t-1900000000-29635db4a2da5e62db7f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 -0.21
  55.0179 C3H3O+ 1 55.0178 0.16
  57.0699 C4H9+ 1 57.0699 1.11
  65.0386 C5H5+ 1 65.0386 0.82
  80.0257 C5H4O+ 1 80.0257 0.67
  93.0336 C6H5O+ 1 93.0335 1.38
  98.0364 C5H6O2+ 1 98.0362 1.42
  111.0442 C6H7O2+ 1 111.0441 1.03
  121.0285 C7H5O2+ 1 121.0284 1.19
  121.0397 C6H5N2O+ 1 121.0396 0.92
  149.0235 C8H5O3+ 1 149.0233 1.2
  163.0391 C9H7O3+ 1 163.039 0.49
  167.0342 C8H7O4+ 1 167.0339 1.89
  181.0497 C9H9O4+ 1 181.0495 1.19
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  53.0022 2269896.2 3
  55.0179 1942547.8 2
  57.0699 33268184 48
  65.0386 117857384 171
  80.0257 3780700.2 5
  93.0336 51352000 74
  98.0364 1684766.5 2
  111.0442 25421238 36
  121.0285 324297760 470
  121.0397 113256280 164
  149.0235 688119360 999
  163.0391 1622947 2
  167.0342 1202601 1
  181.0497 1243464.8 1
//