ACCESSION: MSBNK-Athens_Univ-AU505301
RECORD_TITLE: Dioctyl Adipate; GC-APCI-QTOF; MS2; CE: 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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$FOCUSED_ION: BASE_PEAK 371.315
MS$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$SPLASH: splash10-052b-0951000000-1e762a66a4c1cb1255e7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0703 C4H9+ 1 57.0699 8.12
  71.0856 C5H11+ 1 71.0855 0.9
  111.0446 C6H7O2+ 1 111.0441 4.62
  129.0545 C6H9O3+ 1 129.0546 -1.22
  147.0661 C6H11O4+ 1 147.0652 5.95
  148.07 C6H12O4+ 1 148.073 -20.07
  241.1785 C14H25O3+ 1 241.1798 -5.41
  242.1833 C14H26O3+ 1 242.1876 -18.05
  257.1744 C14H25O4+ 1 257.1747 -1.36
  259.1889 C14H27O4+ 1 259.1904 -5.79
  369.3009 C22H41O4+ 1 369.2999 2.59
  370.3086 C22H42O4+ 1 370.3078 2.23
  371.3158 C22H43O4+ 1 371.3156 0.67
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  57.0703 264 5
  71.0856 448 9
  111.0446 712 14
  129.0545 24344 494
  147.0661 49208 999
  148.07 2988 60
  241.1785 19464 395
  242.1833 2260 45
  257.1744 256 5
  259.1889 25456 516
  369.3009 1224 24
  370.3086 488 9
  371.3158 9872 200
//