ACCESSION: MSBNK-Antwerp_Univ-AN111316
RECORD_TITLE: Tributyl acetylcitrate; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+Na]+
DATE: 2021.08.01
AUTHORS: Belova L, Covaci A, University of Antwerp, Belgium; Caballero-Casero N, University of Cordoba, Spain.
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1113
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: Tributyl acetylcitrate
CH$NAME: Acetyl tributyl citrate
CH$NAME: tributyl 2-acetyloxypropane-1,2,3-tricarboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
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: CHEBI 168067
CH$LINK: PUBCHEM CID:6505
CH$LINK: INCHIKEY QZCLKYGREBVARF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6259
CH$LINK: COMPTOX DTXSID2026446

AC$INSTRUMENT: Agilent 6560 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 57-1378
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.147 min

MS$FOCUSED_ION: BASE_PEAK 425.2174
MS$FOCUSED_ION: PRECURSOR_M/Z 425.2146
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 235601.35
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.1.1

PK$SPLASH: splash10-00or-0016900000-6e471bf2e03624f2a487
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  85.0291 C4H5O2+ 1 85.0284 8.08
  139.0023 C6H3O4+ 2 139.0026 -2.37
  207.0625 C9H12NaO4+ 2 207.0628 -1.35
  235.0556 C19H7+ 4 235.0542 5.96
  267.1198 C12H20NaO5+ 3 267.1203 -1.9
  271.0841 C12H15O7+ 2 271.0812 10.46
  281.1358 C13H22NaO5+ 3 281.1359 -0.45
  282.1383 C20H19Na+ 2 282.1379 1.34
  295.0784 C12H16NaO7+ 3 295.0788 -1.43
  309.1307 C14H22NaO6+ 2 309.1309 -0.61
  310.1343 C14H23NaO6+ 2 310.1387 -14.04
  327.1406 C14H24NaO7+ 2 327.1414 -2.43
  328.1419 C14H25NaO7+ 1 328.1492 -22.5
  365.1937 C18H30NaO6+ 2 365.1935 0.71
  366.1964 C18H31NaO6+ 2 366.2013 -13.35
  369.151 C16H26NaO8+ 2 369.152 -2.71
  370.1543 C16H27NaO8+ 2 370.1598 -15.01
  383.2034 C18H32NaO7+ 2 383.204 -1.62
  425.2147 C20H34NaO8+ 1 425.2146 0.34
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  85.0291 269.4 2
  139.0023 664.5 6
  207.0625 3015.8 27
  235.0556 272.9 2
  267.1198 699.3 6
  271.0841 242.2 2
  281.1358 16440 149
  282.1383 1060.5 9
  295.0784 310.9 2
  309.1307 5614.9 50
  310.1343 502.2 4
  327.1406 3098.1 28
  328.1419 257.6 2
  365.1937 60374.2 547
  366.1964 6761.5 61
  369.151 1930.1 17
  370.1543 560.3 5
  383.2034 1890.2 17
  425.2147 110140.9 999
//