ACCESSION: MSBNK-Antwerp_Univ-AN111317
RECORD_TITLE: Tributyl acetylcitrate; LC-ESI-QTOF; MS2; CE: 25eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 57-997
AC$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 72534.31
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$SPLASH: splash10-016r-0049500000-032cc61fec97c2017e95
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  95.0853 C7H11+ 2 95.0855 -2.55
  111.0076 C5H3O3+ 2 111.0077 -1.06
  129.0195 C5H5O4+ 1 129.0182 9.44
  139.0023 C6H3O4+ 2 139.0026 -1.81
  181.0835 C8H14NaO3+ 2 181.0835 -0.11
  207.0626 C9H12NaO4+ 2 207.0628 -0.91
  215.0872 C17H11+ 4 215.0855 7.74
  225.0733 C9H14NaO5+ 3 225.0733 -0.23
  281.1354 C13H22NaO5+ 3 281.1359 -2.1
  282.1397 C20H19Na+ 3 282.1379 6.23
  309.1311 C14H22NaO6+ 2 309.1309 0.78
  327.142 C14H24NaO7+ 2 327.1414 1.72
  328.1438 C14H25NaO7+ 2 328.1492 -16.62
  365.1933 C18H30NaO6+ 2 365.1935 -0.48
  366.1958 C18H31NaO6+ 2 366.2013 -14.97
  369.1512 C16H26NaO8+ 2 369.152 -2.12
  370.1546 C16H27NaO8+ 2 370.1598 -14.16
  383.2051 C18H32NaO7+ 2 383.204 2.89
  425.2143 C20H34NaO8+ 1 425.2146 -0.73
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  95.0853 233.9 11
  111.0076 236.7 11
  129.0195 241.8 11
  139.0023 1042 49
  181.0835 784 37
  207.0626 3981.7 190
  215.0872 401.3 19
  225.0733 494.6 23
  281.1354 9816 469
  282.1397 1097 52
  309.1311 3264.3 156
  327.142 1811.4 86
  328.1438 316.6 15
  365.1933 20890.5 999
  366.1958 2189 104
  369.1512 1230.8 58
  370.1546 234.9 11
  383.2051 773.7 36
  425.2143 17235.1 824
//