ACCESSION: MSBNK-Antwerp_Univ-METOX_N101118_2347
RECORD_TITLE: Bis(2-ethylhexyl)phthalate; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+Na]+
DATE: 2022.04.07
AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Standard compound
COMMENT: INTERNAL_ID 1011

CH$NAME: Bis(2-ethylhexyl)phthalate
CH$NAME: Bis(2-ethylhexyl) phthalate
CH$NAME: bis(2-ethylhexyl) benzene-1,2-dicarboxylate
CH$COMPOUND_CLASS: N/A; Metabolomics 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$LINK: CAS 117-81-7
CH$LINK: CHEBI 17747
CH$LINK: KEGG C03690
CH$LINK: PUBCHEM CID:8343
CH$LINK: INCHIKEY BJQHLKABXJIVAM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 21106505

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 73-157
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.183 min
AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid

MS$FOCUSED_ION: BASE_PEAK 149.0237
MS$FOCUSED_ION: PRECURSOR_M/Z 413.2662
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2534
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 3.5.2.1

PK$SPLASH: splash10-014i-0900000000-6bc09ca8cac63f913973
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  73.0656 C4H9O+ 1 73.0648 10.73
  119.0847 C9H11+ 2 119.0855 -6.78
  135.0823 C9H11O+ 1 135.0804 13.75
  145.0999 C9H14Na+ 2 145.0988 7.8
  156.0938 C12H12+ 2 156.0934 3.03
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  73.0656 42.2 96
  119.0847 438.7 999
  135.0823 45.9 104
  145.0999 88.2 200
  156.0938 167.1 380
//