ACCESSION: MSBNK-Athens_Univ-AU505305
RECORD_TITLE: Dioctyl Adipate; GC-APCI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 22.735 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$SPLASH: splash10-0a4i-9600000000-cdebe3d903a664d15f99
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0549 C4H7+ 1 55.0542 12.22
  57.0705 C4H9+ 1 57.0699 10.83
  59.0497 C3H7O+ 1 59.0491 8.7
  69.0703 C5H9+ 1 69.0699 6.37
  71.0855 C5H11+ 1 71.0855 -0.3
  83.0493 C5H7O+ 1 83.0491 1.72
  83.3318 C2H43O+ 1 83.3308 11.51
  101.0592 C5H9O2+ 1 101.0597 -4.62
  111.0436 C6H7O2+ 1 111.0441 -3.81
  129.0544 C6H9O3+ 1 129.0546 -1.78
  147.0682 C6H11O4+ 1 147.0652 20.76
  148.0714 C6H12O4+ 1 148.073 -11.05
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  55.0549 5508 999
  57.0705 4480 812
  59.0497 1300 235
  69.0703 284 51
  71.0855 1444 261
  83.0493 1500 272
  83.3318 240 43
  101.0592 4240 769
  111.0436 832 150
  129.0544 3536 641
  147.0682 2184 396
  148.0714 168 30
//