ACCESSION: MSBNK-Antwerp_Univ-METOX_N101108_FB57
RECORD_TITLE: Bis(2-ethylhexyl)phthalate; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+H]+
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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1409
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.211 min
AC$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$FOCUSED_ION: BASE_PEAK 149.0242
MS$FOCUSED_ION: PRECURSOR_M/Z 391.2843
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 219825
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$SPLASH: splash10-0002-0900000000-9c75fe19de0d4c340c22
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.0867 C5H11+ 1 71.0855 16.9
  81.0697 C6H9+ 1 81.0699 -2.59
  93.0347 C6H5O+ 1 93.0335 13.46
  105.0358 C7H5O+ 1 105.0335 22.12
  121.0294 C7H5O2+ 1 121.0284 8.02
  123.2513 C2H35O4+ 1 123.253 -13.92
  149.0239 C8H5O3+ 1 149.0233 4.1
  150.0274 C8H6O3+ 1 150.0311 -24.79
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  71.0867 2371.6 50
  81.0697 60.7 1
  93.0347 1802.7 38
  105.0358 48 1
  121.0294 6675.5 142
  123.2513 59.5 1
  149.0239 46957.7 999
  150.0274 2171.7 46
//