ACCESSION: MSBNK-Antwerp_Univ-AN111313
RECORD_TITLE: Tributyl acetylcitrate; LC-ESI-QTOF; MS2; CE: 5eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 5 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 117-1076
AC$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 987977.36
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$SPLASH: splash10-004i-0000900000-48932cb52b2469f94a50
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  281.1368 C13H22NaO5+ 3 281.1359 2.97
  309.1299 C14H22NaO6+ 2 309.1309 -3.23
  365.1945 C18H30NaO6+ 2 365.1935 2.74
  366.1958 C18H31NaO6+ 2 366.2013 -14.93
  369.1506 C16H26NaO8+ 2 369.152 -3.87
  425.216 C20H34NaO8+ 1 425.2146 3.41
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  281.1368 4010 4
  309.1299 1390.4 1
  365.1945 22287.1 26
  366.1958 2064.9 2
  369.1506 1210.6 1
  425.216 846180.3 999
//