ACCESSION: MSBNK-Athens_Univ-AU500101
RECORD_TITLE: Tri-n-butyl acetyl citrate; GC-APCI-QTOF; MS2; CE: 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 21.182 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 403.2325
MS$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$SPLASH: splash10-07mi-0295000000-96b597d95ac36e35dd30
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  129.0169 C5H5O4+ 1 129.0182 -10.35
  139.0033 C6H3O4+ 1 139.0026 4.86
  157.0153 C6H5O5+ 1 157.0131 13.99
  158.0217 C6H6O5+ 1 158.021 4.73
  185.0839 C9H13O4+ 1 185.0808 16.41
  186.0864 C9H14O4+ 1 186.0887 -12.38
  203.0935 C9H15O5+ 1 203.0914 10.28
  213.0759 C10H13O5+ 1 213.0757 0.7
  214.0831 C10H14O5+ 1 214.0836 -2.1
  215.0893 C10H15O5+ 2 215.0914 -9.55
  217.0349 C8H9O7+ 1 217.0343 2.7
  218.0396 C8H10O7+ 2 218.0421 -11.59
  219.04 C15H7O2+ 1 219.0441 -18.72
  259.1527 C13H23O5+ 2 259.154 -4.86
  260.1558 C20H20+ 2 260.156 -0.48
  261.164 C20H21+ 2 261.1638 0.73
  269.1387 C14H21O5+ 1 269.1384 1.37
  270.1453 C14H22O5+ 1 270.1462 -3.15
  273.0957 C12H17O7+ 2 273.0969 -4.24
  274.0984 C19H14O2+ 2 274.0988 -1.45
  287.1492 C14H23O6+ 1 287.1489 0.86
  329.159 C16H25O7+ 1 329.1595 -1.59
  330.1637 C16H26O7+ 1 330.1673 -10.85
  331.174 C16H27O7+ 1 331.1751 -3.52
  341.1947 C18H29O6+ 1 341.1959 -3.43
  341.2225 C15H33O8+ 1 341.217 16.15
  361.2239 C18H33O7+ 1 361.2221 5.14
  362.2251 C18H34O7+ 1 362.2299 -13.23
  363.2429 C18H35O7+ 1 363.2377 14.25
  403.2317 C20H35O8+ 1 403.2326 -2.44
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  129.0169 404 66
  139.0033 300 49
  157.0153 1564 258
  158.0217 152 25
  185.0839 1892 312
  186.0864 284 46
  203.0935 128 21
  213.0759 3148 519
  214.0831 288 47
  215.0893 140 23
  217.0349 3028 500
  218.0396 212 35
  219.04 108 17
  259.1527 4408 728
  260.1558 472 77
  261.164 104 17
  269.1387 1460 241
  270.1453 292 48
  273.0957 4592 758
  274.0984 724 119
  287.1492 352 58
  329.159 6048 999
  330.1637 1128 186
  331.174 136 22
  341.1947 128 21
  341.2225 116 19
  361.2239 2540 419
  362.2251 764 126
  363.2429 100 16
  403.2317 908 149
//