ACCESSION: MSBNK-Athens_Univ-AU500105
RECORD_TITLE: Tri-n-butyl acetyl citrate; 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 5001

CH$NAME: Tri-n-butyl acetyl citrate
CH$COMPOUND_CLASS: N/A; Food Contact Material
CH$FORMULA: C₂₀H₃₄O₈
CH$EXACT_MASS: 402.2254
CH$SMILES: CCCCOC(=O)CC(CC(=O)OCCCC)(C(=O)OCCCC)OC(=O)C
CH$IUPAC: InChI=1S/C20H34O8/c1-5-8-11-25-17(22)14-20(28-16(4)21,19(24)27-13-10-7-3)15-18(23)26-12-9-6-2/h5-15H2,1-4H3
CH$LINK: CAS 77-90-7
CH$LINK: PUBCHEM CID:6505
CH$LINK: INCHIKEY QZCLKYGREBVARF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6259

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 21.163 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 403.2324
MS$FOCUSED_ION: PRECURSOR_M/Z 403.2326
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$SPLASH: splash10-004i-0900000000-e2fc240e9b69907b167a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.9977 C3HO2+ 1 68.9971 8.76
  111.0092 C5H3O3+ 1 111.0077 13.88
  129.0177 C5H5O4+ 1 129.0182 -3.97
  139.0036 C6H3O4+ 1 139.0026 7.25
  140.009 C6H4O4+ 1 140.0104 -10.04
  157.0156 C6H5O5+ 1 157.0131 15.6
  158.0203 C6H6O5+ 1 158.021 -4.33
  185.079 C9H13O4+ 1 185.0808 -9.87
  185.0937 C13H13O+ 1 185.0961 -12.84
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  68.9977 248 16
  111.0092 484 31
  129.0177 15208 999
  139.0036 4916 322
  140.009 540 35
  157.0156 1672 109
  158.0203 208 13
  185.079 136 8
  185.0937 144 9
//