ACCESSION: MSBNK-Athens_Univ-AU505307
RECORD_TITLE: Dioctyl Adipate; GC-APCI-QTOF; MS2; CE: 20 eV; R=35000; [M]+
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 22.576 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 283.2645
MS$FOCUSED_ION: PRECURSOR_M/Z 370.3078
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.16.0

PK$SPLASH: splash10-01ot-0930000000-1df7a7637f845ffbf4d6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  123.116 C9H15+ 1 123.1168 -7.1
  129.0355 C9H5O+ 1 129.0335 15.34
  137.1354 C10H17+ 1 137.1325 21.08
  147.1152 C11H15+ 1 147.1168 -10.8
  149.132 C11H17+ 1 149.1325 -3.07
  153.1284 C10H17O+ 1 153.1274 6.71
  161.1296 C12H17+ 1 161.1325 -18.05
  163.1479 C12H19+ 1 163.1481 -1.28
  164.1544 C12H20+ 1 164.156 -9.19
  167.1413 C11H19O+ 1 167.143 -10.24
  171.101 C9H15O3+ 1 171.1016 -3.42
  185.1209 C10H17O3+ 1 185.1172 19.88
  213.1642 C16H21+ 1 213.1638 2.04
  247.2458 C18H31+ 1 247.242 15.4
  267.2731 C18H35O+ 1 267.2682 18.17
  296.2639 C19H36O2+ 1 296.271 -23.84
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  123.116 288 999
  129.0355 104 360
  137.1354 120 416
  147.1152 228 790
  149.132 168 582
  153.1284 104 360
  161.1296 132 457
  163.1479 156 541
  164.1544 128 444
  167.1413 112 388
  171.101 116 402
  185.1209 160 555
  213.1642 124 430
  247.2458 176 610
  267.2731 156 541
  296.2639 220 763
//