ACCESSION: MSBNK-Antwerp_Univ-AN111303
RECORD_TITLE: Tributyl acetylcitrate; LC-ESI-QTOF; MS2; CE: 15eV; R=7000; [M+H]+
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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-1266
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.110 min

MS$FOCUSED_ION: BASE_PEAK 425.2143
MS$FOCUSED_ION: PRECURSOR_M/Z 403.2326
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 102319.98
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$SPLASH: splash10-002r-0900000000-abaf443ed9e18f2fb6f5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0178 C3H3O+ 1 55.0178 -0.9
  57.0705 C4H9+ 1 57.0699 11.63
  61.0287 C2H5O2+ 1 61.0284 4.05
  68.9979 C3HO2+ 1 68.9971 11.24
  87.0077 C3H3O3+ 1 87.0077 0.37
  111.0072 C5H3O3+ 1 111.0077 -4.59
  113.0219 C5H5O3+ 1 113.0233 -12.81
  129.018 C5H5O4+ 1 129.0182 -1.79
  139.0021 C6H3O4+ 1 139.0026 -3.22
  157.0127 C6H5O5+ 1 157.0131 -3.16
  158.0168 C13H2+ 1 158.0151 11.03
  185.0806 C9H13O4+ 1 185.0808 -1.19
  217.0349 C8H9O7+ 1 217.0343 3.07
  259.1525 C13H23O5+ 2 259.154 -5.6
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  55.0178 341.9 9
  57.0705 1489.4 42
  61.0287 1894.4 54
  68.9979 1446.3 41
  87.0077 274.5 7
  111.0072 4994.1 142
  113.0219 221.1 6
  129.018 35037.1 999
  139.0021 18601.1 530
  157.0127 7041.9 200
  158.0168 473.3 13
  185.0806 17820 508
  217.0349 1147.3 32
  259.1525 2676.3 76
//