ACCESSION: MSBNK-Antwerp_Univ-AN112601
RECORD_TITLE: Diisodecyl 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 1126
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: Diisodecyl phthalate
CH$NAME: Diisodecyl phthalate
CH$NAME: bis(8-methylnonyl) benzene-1,2-dicarboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₈H₄₆O₄
CH$EXACT_MASS: 446.3396
CH$SMILES: CC(C)CCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC(C)C
CH$IUPAC: InChI=1S/C28H46O4/c1-23(2)17-11-7-5-9-15-21-31-27(29)25-19-13-14-20-26(25)28(30)32-22-16-10-6-8-12-18-24(3)4/h13-14,19-20,23-24H,5-12,15-18,21-22H2,1-4H3
CH$LINK: CAS 89-16-7
CH$LINK: CHEBI 34709
CH$LINK: KEGG C14578
CH$LINK: PUBCHEM CID:33599
CH$LINK: INCHIKEY ZVFDTKUVRCTHQE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 30996
CH$LINK: COMPTOX DTXSID50274032

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 57-1121
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.114 min

MS$FOCUSED_ION: BASE_PEAK 447.3472
MS$FOCUSED_ION: PRECURSOR_M/Z 447.3469
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 81216.89
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$SPLASH: splash10-059j-9100100000-1c337a27f913fb3c82b8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0702 C4H9+ 1 57.0699 6.45
  71.0855 C5H11+ 1 71.0855 0.3
  85.101 C6H13+ 1 85.1012 -2.26
  99.1165 C7H15+ 1 99.1168 -2.97
  141.1635 C10H21+ 1 141.1638 -2.03
  149.0229 C8H5O3+ 1 149.0233 -2.77
  167.0331 C8H7O4+ 1 167.0339 -4.85
  289.1803 C18H25O3+ 1 289.1798 1.79
  307.1901 C18H27O4+ 1 307.1904 -0.98
  447.3475 C28H47O4+ 1 447.3469 1.47
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  57.0702 15210.8 749
  71.0855 17058.1 840
  85.101 20275.3 999
  99.1165 2065.5 101
  141.1635 1912.9 94
  149.0229 6219.5 306
  167.0331 454.3 22
  289.1803 871.8 42
  307.1901 1857.5 91
  447.3475 7604.3 374
//