ACCESSION: MSBNK-BGC_Munich-RP019803
RECORD_TITLE: Dioctylphthalate; 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 198

CH$NAME: Dioctylphthalate
CH$NAME: Dioctyl phthalate
CH$NAME: dioctyl benzene-1,2-dicarboxylate
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₂₄H₃₈O₄
CH$EXACT_MASS: 390.27701
CH$SMILES: CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC
CH$IUPAC: InChI=1S/C24H38O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3
CH$LINK: CAS 117-81-7
CH$LINK: CHEBI 34679
CH$LINK: KEGG C14227
CH$LINK: PUBCHEM CID:8346
CH$LINK: INCHIKEY MQIUGAXCHLFZKX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8043
CH$LINK: COMPTOX DTXSID1021956

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$CHROMATOGRAPHY: RETENTION_TIME 7.638 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 391.2846
MS$FOCUSED_ION: PRECURSOR_M/Z 391.2843
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$SPLASH: splash10-0002-1900000000-cb0a8de1bc8eafa7b28a
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  58.005 42 5
  71.0851 1200 170
  80.0584 68 9
  84.2664 42 5
  93.0337 64 9
  99.0806 44 6
  107.1639 36 5
  116.0828 56 7
  118.1108 38 5
  121.0254 42 5
  149.0229 7050 999
  150.0263 504 71
  151.0274 62 8
  167.0332 132 18
  167.09 52 7
  191.069 72 10
  209.079 96 13
//