ACCESSION: MSBNK-Antwerp_Univ-AN112607
RECORD_TITLE: Diisodecyl phthalate ; LC-ESI-QTOF; MS2; CE: 35eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-1203
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.146 min

MS$FOCUSED_ION: BASE_PEAK 469.329
MS$FOCUSED_ION: PRECURSOR_M/Z 447.3469
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 25856.53
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$SPLASH: splash10-052b-9500000000-80f350297c72e18ea7d0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0702 C4H9+ 1 57.0699 6.52
  65.0382 C5H5+ 1 65.0386 -5.71
  71.0855 C5H11+ 1 71.0855 -0.85
  85.1008 C6H13+ 1 85.1012 -3.87
  93.0358 C6H5O+ 1 93.0335 24.7
  121.0261 C7H5O2+ 1 121.0284 -19.46
  149.0227 C8H5O3+ 1 149.0233 -4
  189.1127 C9H17O4+ 1 189.1121 2.85
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  57.0702 8484.3 994
  65.0382 524.8 61
  71.0855 4065.1 476
  85.1008 1475 172
  93.0358 416.2 48
  121.0261 285.8 33
  149.0227 8522.3 999
  189.1127 217.3 25
//