ACCESSION: MSBNK-Antwerp_Univ-AN112701
RECORD_TITLE: Diisononyl hexahydrophthalate; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 5 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 57-1260
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.113 min

MS$FOCUSED_ION: BASE_PEAK 447.3446
MS$FOCUSED_ION: PRECURSOR_M/Z 425.3625
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 72783.82
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$SPLASH: splash10-0ab9-9510000000-bcb8eb07813b5d114a1c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0701 C4H9+ 1 57.0699 4.45
  71.0858 C5H11+ 1 71.0855 4.3
  81.0696 C6H9+ 1 81.0699 -2.98
  85.1009 C6H13+ 1 85.1012 -2.84
  109.064 C7H9O+ 1 109.0648 -7.7
  127.075 C7H11O2+ 1 127.0754 -3.01
  127.1475 C9H19+ 1 127.1481 -4.95
  155.0698 C8H11O3+ 1 155.0703 -3.01
  281.2115 C17H29O3+ 1 281.2111 1.48
  282.2147 C17H30O3+ 1 282.2189 -15.02
  425.3632 C26H49O4+ 1 425.3625 1.67
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  57.0701 7108.7 420
  71.0858 14388.7 850
  81.0696 1679.1 99
  85.1009 10514 621
  109.064 1240 73
  127.075 1432.2 84
  127.1475 1525 90
  155.0698 16894.2 999
  281.2115 3723.8 220
  282.2147 527.1 31
  425.3632 2430.9 143
//