ACCESSION: MSBNK-BGC_Munich-RP019903
RECORD_TITLE: Dibutylphthalate; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+
DATE: 2017.10.25
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 199

CH$NAME: Dibutylphthalate
CH$NAME: dibutyl phthalate
CH$NAME: dibutyl benzene-1,2-dicarboxylate
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₆H₂₂O₄
CH$EXACT_MASS: 278.15181
CH$SMILES: CCCCOC(=O)c1ccccc1C(=O)OCCCC
CH$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$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min
AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.087 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 149.024
MS$FOCUSED_ION: PRECURSOR_M/Z 279.1591
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0

PK$SPLASH: splash10-0002-0900000000-d8baa517a8d379e2cd72
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  80.025 9988 5
  93.0329 238304 133
  94.0365 11474 6
  111.0439 38362 21
  121.0285 701302 392
  121.0388 158688 88
  122.032 44420 24
  149.0236 1785866 999
  150.0271 149956 83
  151.0282 10780 6
  167.0336 2864 1
//