ACCESSION: MSBNK-Athens_Univ-AU500104
RECORD_TITLE: Tri-n-butyl acetyl citrate; GC-APCI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 21.171 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 403.2335
MS$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$SPLASH: splash10-004i-0900000000-80b3a75c21d36bf7e61d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0704 C4H9+ 1 57.0699 8.9
  111.0064 C5H3O3+ 1 111.0077 -11.47
  129.0177 C5H5O4+ 1 129.0182 -4.45
  130.0396 C9H6O+ 1 130.0413 -13.31
  139.0042 C6H3O4+ 1 139.0026 11.8
  140.0083 C6H4O4+ 1 140.0104 -15.01
  147.0323 C5H7O5+ 1 147.0288 24.06
  157.0156 C6H5O5+ 1 157.0131 15.3
  158.0248 C6H6O5+ 1 158.021 24.28
  185.0839 C9H13O4+ 1 185.0808 16.7
  186.0873 C9H14O4+ 1 186.0887 -7.44
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  57.0704 100 5
  111.0064 236 12
  129.0177 18264 999
  130.0396 100 5
  139.0042 6124 334
  140.0083 432 23
  147.0323 196 10
  157.0156 3768 206
  158.0248 188 10
  185.0839 1344 73
  186.0873 172 9
//