ACCESSION: MSBNK-Antwerp_Univ-AN112101
RECORD_TITLE: Di(2-ethylhexyl) adipate; 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 1121
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: Di(2-ethylhexyl) adipate
CH$NAME: Bis(2-ethylhexyl) adipate
CH$NAME: bis(2-ethylhexyl) hexanedioate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₂H₄₂O₄
CH$EXACT_MASS: 370.3083
CH$SMILES: CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC
CH$IUPAC: InChI=1S/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3
CH$LINK: CAS 103-23-1
CH$LINK: CHEBI 34675
CH$LINK: KEGG C14240
CH$LINK: PUBCHEM CID:7641
CH$LINK: INCHIKEY SAOKZLXYCUGLFA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 7358
CH$LINK: COMPTOX DTXSID0020606

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-373
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.305 min

MS$FOCUSED_ION: BASE_PEAK 393.299
MS$FOCUSED_ION: PRECURSOR_M/Z 371.3156
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 72283.12
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$SPLASH: splash10-01t9-1900000000-ba8560767a689259490e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0548 C4H7+ 1 55.0542 10.64
  57.0703 C4H9+ 1 57.0699 6.78
  59.0495 C3H7O+ 1 59.0491 5.6
  71.0855 C5H11+ 1 71.0855 -0.9
  83.05 C5H7O+ 1 83.0491 9.78
  101.0601 C5H9O2+ 1 101.0597 4.01
  111.0441 C6H7O2+ 1 111.0441 0.47
  129.0546 C6H9O3+ 1 129.0546 0.1
  147.0654 C6H11O4+ 1 147.0652 1.56
  209.2301 C15H29+ 1 209.2264 17.99
  241.1801 C14H25O3+ 1 241.1798 1
  259.1903 C14H27O4+ 1 259.1904 -0.19
  371.3156 C22H43O4+ 1 371.3156 -0.08
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  55.0548 1237.5 57
  57.0703 2498.6 115
  59.0495 267.1 12
  71.0855 2949.3 136
  83.05 1415 65
  101.0601 5117.4 236
  111.0441 19022.1 880
  129.0546 21586.4 999
  147.0654 3286.2 152
  209.2301 248 11
  241.1801 778.1 36
  259.1903 2580.4 119
  371.3156 2999.9 138
//