ACCESSION: MSBNK-Athens_Univ-AU505302
RECORD_TITLE: Dioctyl Adipate; GC-APCI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 22.755 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 371.3148
MS$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$SPLASH: splash10-002b-0900000000-a082d40a4f844da9d6a0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0539 C4H7+ 1 55.0542 -5.54
  57.0704 C4H9+ 1 57.0699 9.08
  69.0703 C5H9+ 1 69.0699 5.72
  71.0856 C5H11+ 1 71.0855 1.21
  101.0594 C5H9O2+ 1 101.0597 -3.38
  111.0432 C6H7O2+ 1 111.0441 -7.37
  129.0541 C6H9O3+ 1 129.0546 -4.16
  143.0697 C7H11O3+ 1 143.0703 -3.99
  145.0494 C6H9O4+ 1 145.0495 -1.04
  147.0632 C6H11O4+ 1 147.0652 -13.44
  161.0784 C7H13O4+ 1 161.0808 -15.19
  241.1823 C14H25O3+ 1 241.1798 10.3
  259.1929 C14H27O4+ 1 259.1904 9.84
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  55.0539 536 10
  57.0704 3716 76
  69.0703 740 15
  71.0856 4080 83
  101.0594 1672 34
  111.0432 2704 55
  129.0541 39260 804
  143.0697 396 8
  145.0494 300 6
  147.0632 48764 999
  161.0784 248 5
  241.1823 1312 26
  259.1929 568 11
//