ACCESSION: MSBNK-Antwerp_Univ-AN112707
RECORD_TITLE: Diisononyl hexahydrophthalate; 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 1127
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: Diisononyl hexahydrophthalate
CH$NAME: bis(7-methyloctyl) cyclohexane-1,2-dicarboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₆H₄₈O₄
CH$EXACT_MASS: 424.3553
CH$SMILES: CC(C)CCCCCCOC(=O)C1CCCCC1C(=O)OCCCCCCC(C)C
CH$IUPAC: InChI=1S/C26H48O4/c1-21(2)15-9-5-7-13-19-29-25(27)23-17-11-12-18-24(23)26(28)30-20-14-8-6-10-16-22(3)4/h21-24H,5-20H2,1-4H3
CH$LINK: CAS 166412-78-8
CH$LINK: PUBCHEM CID:11524680
CH$LINK: INCHIKEY HORIEOQXBKUKGQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 9699466
CH$LINK: COMPTOX DTXSID20274044

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-1348
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.114 min

MS$FOCUSED_ION: BASE_PEAK 447.3445
MS$FOCUSED_ION: PRECURSOR_M/Z 425.3625
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 36974.85
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$SPLASH: splash10-053r-9000000000-c495d157fa418420b1f5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0704 C4H9+ 1 57.0699 9.06
  71.0863 C5H11+ 1 71.0855 10.54
  79.055 C6H7+ 1 79.0542 9.66
  81.0697 C6H9+ 1 81.0699 -1.59
  85.1014 C6H13+ 1 85.1012 2.36
  109.0642 C7H9O+ 1 109.0648 -5.22
  127.0748 C7H11O2+ 1 127.0754 -4.05
  155.0685 C8H11O3+ 1 155.0703 -11.34
  215.0877 C17H11+ 1 215.0855 10.28
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  57.0704 7944.3 518
  71.0863 5228 341
  79.055 686.6 44
  81.0697 15306 999
  85.1014 896.1 58
  109.0642 1448.3 94
  127.0748 1433.4 93
  155.0685 394.5 25
  215.0877 210.9 13
//