ACCESSION: MSBNK-Antwerp_Univ-AN112501
RECORD_TITLE: Diisononyl 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 1125
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: Diisononyl phthalate
CH$NAME: bis(7-methyloctyl) benzene-1,2-dicarboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₆H₄₂O₄
CH$EXACT_MASS: 418.3083
CH$SMILES: CC(C)CCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCC(C)C
CH$IUPAC: InChI=1S/C26H42O4/c1-21(2)15-9-5-7-13-19-29-25(27)23-17-11-12-18-24(23)26(28)30-20-14-8-6-10-16-22(3)4/h11-12,17-18,21-22H,5-10,13-16,19-20H2,1-4H3
CH$LINK: CAS 28553-12-0
CH$LINK: CHEBI 35459
CH$LINK: KEGG C15221
CH$LINK: PUBCHEM CID:590836
CH$LINK: INCHIKEY HBGGXOJOCNVPFY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 513622
CH$LINK: COMPTOX DTXSID60860420

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 56-1129
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.111 min

MS$FOCUSED_ION: BASE_PEAK 419.3161
MS$FOCUSED_ION: PRECURSOR_M/Z 419.3156
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 72819.01
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$SPLASH: splash10-00dr-9100000000-1b91b9b5d4db1f66b570
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0703 C4H9+ 1 57.0699 6.95
  69.0697 C5H9+ 1 69.0699 -2.68
  71.0857 C5H11+ 1 71.0855 2.63
  85.1015 C6H13+ 1 85.1012 3.76
  127.1487 C9H19+ 1 127.1481 4.32
  149.0229 C8H5O3+ 1 149.0233 -2.85
  167.0325 C8H7O4+ 1 167.0339 -8.1
  275.1638 C17H23O3+ 1 275.1642 -1.52
  293.174 C17H25O4+ 1 293.1747 -2.47
  294.1763 C17H26O4+ 1 294.1826 -21.3
  419.3148 C26H43O4+ 1 419.3156 -1.82
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  57.0703 10623.4 486
  69.0697 257 11
  71.0857 21817.6 999
  85.1015 15966.9 731
  127.1487 2257.2 103
  149.0229 7539.4 345
  167.0325 652.6 29
  275.1638 265.4 12
  293.174 1472.6 67
  294.1763 406.3 18
  419.3148 4394.5 201
//