ACCESSION: MSBNK-Athens_Univ-AU500102
RECORD_TITLE: Tri-n-butyl acetyl citrate; GC-APCI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 21.178 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 403.2319
MS$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$SPLASH: splash10-052r-0930000000-4f7404d1132a241e7199
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.0291 C2H5O2+ 1 61.0284 10.61
  129.0178 C5H5O4+ 1 129.0182 -3.71
  139.0042 C6H3O4+ 1 139.0026 11.52
  140.0098 C6H4O4+ 1 140.0104 -4.62
  157.0154 C6H5O5+ 1 157.0131 14.23
  158.0184 C6H6O5+ 2 158.021 -16.47
  159.0209 C13H3+ 1 159.0229 -12.74
  175.0272 C6H7O6+ 1 175.0237 19.87
  185.0826 C9H13O4+ 1 185.0808 9.66
  186.0861 C9H14O4+ 1 186.0887 -13.75
  203.096 C9H15O5+ 1 203.0914 22.67
  213.0763 C10H13O5+ 1 213.0757 2.66
  214.0802 C17H10+ 2 214.0777 11.51
  217.0354 C8H9O7+ 1 217.0343 5.09
  218.0363 C15H6O2+ 1 218.0362 0.55
  231.0883 C10H15O6+ 1 231.0863 8.57
  241.1445 C13H21O4+ 1 241.1434 4.37
  259.153 C13H23O5+ 2 259.154 -3.88
  260.1552 C20H20+ 1 260.156 -2.78
  269.1377 C14H21O5+ 1 269.1384 -2.35
  273.0956 C12H17O7+ 2 273.0969 -4.7
  274.1106 C12H18O7+ 1 274.1047 21.5
  329.1657 C16H25O7+ 1 329.1595 19.02
  361.2168 C18H33O7+ 1 361.2221 -14.55
  361.2307 C18H33O7+ 1 361.2221 23.88
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  61.0291 104 5
  129.0178 6784 344
  139.0042 1876 95
  140.0098 100 5
  157.0154 9308 472
  158.0184 764 38
  159.0209 144 7
  175.0272 416 21
  185.0826 19664 999
  186.0861 2888 146
  203.096 308 15
  213.0763 2248 114
  214.0802 120 6
  217.0354 3544 180
  218.0363 368 18
  231.0883 184 9
  241.1445 124 6
  259.153 5084 258
  260.1552 1132 57
  269.1377 164 8
  273.0956 712 36
  274.1106 108 5
  329.1657 136 6
  361.2168 100 5
  361.2307 160 8
//