ACCESSION: MSBNK-Athens_Univ-AU500103
RECORD_TITLE: Tri-n-butyl acetyl citrate; GC-APCI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2021.04.19
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 21.180 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 403.2322
MS$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$SPLASH: splash10-004r-0900000000-41d1ae9d2a7e5a7989e0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  129.0179 C5H5O4+ 1 129.0182 -2.47
  139.0041 C6H3O4+ 1 139.0026 10.8
  140.0091 C6H4O4+ 1 140.0104 -9.18
  147.0305 C5H7O5+ 1 147.0288 11.65
  157.0157 C6H5O5+ 1 157.0131 16.26
  158.0205 C6H6O5+ 1 158.021 -3.2
  159.0203 C13H3+ 1 159.0229 -16.52
  185.0831 C9H13O4+ 1 185.0808 12.27
  186.0868 C9H14O4+ 1 186.0887 -10.15
  213.0799 C10H13O5+ 1 213.0757 19.27
  214.0833 C10H14O5+ 1 214.0836 -1.49
  217.036 C8H9O7+ 1 217.0343 7.85
  259.1568 C13H23O5+ 1 259.154 10.86
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  129.0179 17964 999
  139.0041 4276 237
  140.0091 372 20
  147.0305 260 14
  157.0157 8040 447
  158.0205 496 27
  159.0203 124 6
  185.0831 9516 529
  186.0868 1152 64
  213.0799 116 6
  214.0833 128 7
  217.036 420 23
  259.1568 144 8
//