ACCESSION: MSBNK-Antwerp_Univ-METOX_N101118_CC60
RECORD_TITLE: Bis(2-ethylhexyl)phthalate; LC-ESI-QTOF; MS2; CE: 20eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 91-415
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.182 min
AC$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$FOCUSED_ION: BASE_PEAK 149.0238
MS$FOCUSED_ION: PRECURSOR_M/Z 413.2662
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 25325
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$SPLASH: splash10-0ik9-0206900000-08a1bd541a697ba4ed0a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0537 C7H7+ 2 91.0542 -6.12
  102.0887 C2H14O4+ 2 102.0887 0.1
  119.0879 C9H11+ 1 119.0855 19.89
  133.0636 C9H9O+ 2 133.0648 -8.99
  171.006 C8H4NaO3+ 2 171.0053 4.02
  189.0152 C8H6NaO4+ 2 189.0158 -3.07
  301.1418 C16H22NaO4+ 2 301.141 2.56
  302.1429 C16H23NaO4+ 1 302.1489 -19.63
  413.2679 C24H38NaO4+ 1 413.2662 4.1
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  91.0537 256.5 76
  102.0887 97.7 29
  119.0879 95.7 28
  133.0636 52 15
  171.006 83.6 24
  189.0152 423.6 126
  301.1418 2138.3 636
  302.1429 288.7 85
  413.2679 3353.9 999
//