ACCESSION: MSBNK-Antwerp_Univ-AN111315
RECORD_TITLE: Tributyl acetylcitrate; LC-ESI-QTOF; MS2; CE: 15eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 64-446
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.148 min

MS$FOCUSED_ION: BASE_PEAK 425.219
MS$FOCUSED_ION: PRECURSOR_M/Z 425.2146
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 593660.18
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$SPLASH: splash10-004i-0002900000-41a7e82c9169b6d05798
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  139.0025 C6H3O4+ 2 139.0026 -0.31
  207.0633 C9H12NaO4+ 2 207.0628 2.48
  281.1367 C13H22NaO5+ 3 281.1359 2.74
  282.1394 C20H19Na+ 3 282.1379 5.5
  309.132 C14H22NaO6+ 2 309.1309 3.55
  327.1423 C14H24NaO7+ 2 327.1414 2.59
  365.1942 C18H30NaO6+ 2 365.1935 2.04
  366.1976 C18H31NaO6+ 2 366.2013 -9.93
  369.1521 C16H26NaO8+ 2 369.152 0.2
  370.1576 C16H27NaO8+ 2 370.1598 -5.89
  383.2061 C20H31O7+ 2 383.2064 -0.83
  384.2059 C18H33NaO7+ 2 384.2118 -15.49
  425.2159 C20H34NaO8+ 1 425.2146 2.98
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  139.0025 814.4 2
  207.0633 1979.3 4
  281.1367 16571.1 40
  282.1394 965.8 2
  309.132 4820.2 11
  327.1423 2413.4 5
  365.1942 85304.2 209
  366.1976 10316.5 25
  369.1521 3095.6 7
  370.1576 545 1
  383.2061 2327.3 5
  384.2059 538.4 1
  425.2159 406673.9 999
//