ACCESSION: MSBNK-Antwerp_Univ-AN112108
RECORD_TITLE: Di(2-ethylhexyl) adipate; LC-ESI-QTOF; MS2; CE: 40eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 53-416
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.362 min

MS$FOCUSED_ION: BASE_PEAK 371.3171
MS$FOCUSED_ION: PRECURSOR_M/Z 371.3156
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 39473.17
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$SPLASH: splash10-0a4i-9300000000-652a08a3de1ccd1d36f1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0381 C4H5+ 1 53.0386 -8.49
  55.0544 C4H7+ 1 55.0542 3.07
  57.0702 C4H9+ 1 57.0699 6.14
  59.0495 C3H7O+ 1 59.0491 6.05
  71.0854 C5H11+ 1 71.0855 -2.17
  83.0495 C5H7O+ 1 83.0491 3.74
  101.0595 C5H9O2+ 1 101.0597 -2.32
  111.0435 C6H7O2+ 1 111.0441 -4.63
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  53.0381 334.7 27
  55.0544 12168.2 999
  57.0702 5941.4 487
  59.0495 1992.2 163
  71.0854 1160.3 95
  83.0495 4556.5 374
  101.0595 6713.9 551
  111.0435 3262.4 267
//