ACCESSION: MSBNK-CASMI_2016-SM818501
RECORD_TITLE: Di(2-ethylhexyl)phthalate (DEHP); LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8185

CH$NAME: Di(2-ethylhexyl)phthalate (DEHP)
CH$NAME: DEHP
CH$NAME: Bis(2-ethylhexyl) benzene-1,2-dicarboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₄H₃₈O₄
CH$EXACT_MASS: 390.27701
CH$SMILES: CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC
CH$IUPAC: InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3
CH$LINK: CAS 117-81-7
CH$LINK: CHEBI 17747
CH$LINK: KEGG C03690
CH$LINK: PUBCHEM CID:8343
CH$LINK: INCHIKEY BJQHLKABXJIVAM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 21106505
CH$LINK: COMPTOX DTXSID5020607

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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.685 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 391.2841
MS$FOCUSED_ION: PRECURSOR_M/Z 391.2843
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 2.3.1

PK$SPLASH: splash10-0002-1900000000-646335cd8356c4ac757b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0701 C4H9+ 1 57.0699 4.08
  65.0386 C5H5+ 1 65.0386 0.86
  71.0857 C5H11+ 1 71.0855 1.83
  93.0335 C6H5O+ 1 93.0335 0.46
  113.1326 C8H17+ 1 113.1325 1.03
  121.0286 C7H5O2+ 1 121.0284 1.31
  121.0397 C6H5N2O+ 1 121.0396 0.09
  149.0235 C8H5O3+ 1 149.0233 1.22
  163.0391 C9H7O3+ 1 163.039 0.97
  167.0341 C8H7O4+ 1 167.0339 1.09
  181.0496 C9H9O4+ 1 181.0495 0.6
  279.1595 C16H23O4+ 1 279.1591 1.6
  391.2849 C24H39O4+ 1 391.2843 1.68
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  57.0701 10143480 82
  65.0386 511509.1 4
  71.0857 16105630 130
  93.0335 413773.9 3
  113.1326 1283183.1 10
  121.0286 2821603.2 22
  121.0397 363531.1 2
  149.0235 123207080 999
  163.0391 3117786.8 25
  167.0341 15592827 126
  181.0496 2586962.8 20
  279.1595 2500050.8 20
  391.2849 281438.8 2
//