ACCESSION: MSBNK-Athens_Univ-AU505303
RECORD_TITLE: Dioctyl Adipate; GC-APCI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2021.04.20
AUTHORS: Chrysoula Kanakaki, Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2021 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 5053

CH$NAME: Dioctyl Adipate
CH$COMPOUND_CLASS: N/A; Food Contact Material
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

AC$INSTRUMENT: Bruker 450 GC coupled to maXis Impact
AC$INSTRUMENT_TYPE: GC-APCI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION APCI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Rxi-5Sil MS column, 30m, 0.25mm i.d., 0.25µm film thickness, Restek
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE_GRADIENT 55oC at 0 min, 55oC at 3 min, 180oC at 11.33 min with 15oC/min, 280oC at 26.72 min with 6.5oC/min, 280oC at 31.72 min, 300oC at 33.72 min with 10oC/min, 300oC at 39 min
AC$CHROMATOGRAPHY: FLOW_RATE 1.5 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 22.756 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 371.3152
MS$FOCUSED_ION: PRECURSOR_M/Z 371.3156
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.16.0

PK$SPLASH: splash10-004j-1900000000-adf1c110abd0ecc6d719
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0555 C4H7+ 1 55.0542 23.88
  57.0705 C4H9+ 1 57.0699 11.5
  59.0491 C3H7O+ 1 59.0491 -0.63
  69.0705 C5H9+ 1 69.0699 9.36
  71.0856 C5H11+ 1 71.0855 0.67
  83.0491 C5H7O+ 1 83.0491 -0.51
  101.059 C5H9O2+ 1 101.0597 -7.44
  111.0434 C6H7O2+ 1 111.0441 -5.66
  129.054 C6H9O3+ 1 129.0546 -4.47
  143.0717 C7H11O3+ 1 143.0703 10.04
  145.0531 C6H9O4+ 1 145.0495 24.65
  147.066 C6H11O4+ 1 147.0652 5.22
  148.0695 C6H12O4+ 1 148.073 -23.65
  161.0831 C7H13O4+ 1 161.0808 13.8
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  55.0555 1148 41
  57.0705 6040 216
  59.0491 144 5
  69.0705 768 27
  71.0856 3828 136
  83.0491 616 22
  101.059 3912 139
  111.0434 4236 151
  129.054 27916 999
  143.0717 256 9
  145.0531 168 6
  147.066 25400 908
  148.0695 1520 54
  161.0831 160 5
//