ACCESSION: MSBNK-Antwerp_Univ-AN112901
RECORD_TITLE: Di(2-ethylhexyl) phthalate; LC-ESI-QTOF; MS2; CE: 5eV; R=7000; [M+H]+
DATE: 2021.08.02
AUTHORS: Belova L, Covaci A, University of Antwerp, Belgium; Caballero-Casero N, University of Cordoba, Spain.
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1129
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: Di(2-ethylhexyl) phthalate
CH$NAME: Bis(2-ethylhexyl) phthalate
CH$NAME: bis(2-ethylhexyl) benzene-1,2-dicarboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₄H₃₈O₄
CH$EXACT_MASS: 390.2770
CH$SMILES: CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC
CH$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$LINK: CAS 82208-43-3
CH$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$INSTRUMENT: Agilent 6560 QTOF
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 5 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 57-1354
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.113 min

MS$FOCUSED_ION: BASE_PEAK 149.023
MS$FOCUSED_ION: PRECURSOR_M/Z 391.2843
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 112043.39
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 3.1.1

PK$SPLASH: splash10-0002-3900000000-55ab57324f6482f1268e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0702 C4H9+ 1 57.0699 5.5
  71.0858 C5H11+ 1 71.0855 3.62
  113.1317 C8H17+ 1 113.1325 -6.58
  149.0232 C8H5O3+ 1 149.0233 -0.73
  167.0335 C8H7O4+ 1 167.0339 -2.29
  279.1592 C16H23O4+ 1 279.1591 0.27
  391.284 C24H39O4+ 1 391.2843 -0.77
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  57.0702 9787.1 161
  71.0858 16376.2 270
  113.1317 883.5 14
  149.0232 60483.9 999
  167.0335 10204.7 168
  279.1592 3297 54
  391.284 2884.3 47
//