ACCESSION: MSBNK-Antwerp_Univ-AN111304
RECORD_TITLE: Tributyl acetylcitrate; LC-ESI-QTOF; MS2; CE: 20eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 57-1255
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.110 min

MS$FOCUSED_ION: BASE_PEAK 425.2153
MS$FOCUSED_ION: PRECURSOR_M/Z 403.2326
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 116370.18
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$SPLASH: splash10-004r-0900000000-19aa45f64e6604e07db8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0702 C4H9+ 1 57.0699 6.36
  61.029 C2H5O2+ 1 61.0284 10.29
  68.9977 C3HO2+ 1 68.9971 8.3
  87.0061 C3H3O3+ 1 87.0077 -17.64
  111.0078 C5H3O3+ 1 111.0077 1.19
  113.0246 C5H5O3+ 1 113.0233 10.89
  129.0182 C5H5O4+ 1 129.0182 -0.25
  139.0022 C6H3O4+ 1 139.0026 -2.65
  157.0127 C6H5O5+ 1 157.0131 -2.75
  158.0146 C13H2+ 1 158.0151 -3.39
  185.0806 C9H13O4+ 1 185.0808 -1.47
  213.0743 C10H13O5+ 2 213.0757 -6.86
  217.0344 C8H9O7+ 1 217.0343 0.56
  259.1526 C13H23O5+ 2 259.154 -5.38
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  57.0702 4141.5 89
  61.029 2410 51
  68.9977 2777.6 59
  87.0061 460 9
  111.0078 7701.9 165
  113.0246 350 7
  129.0182 46415.6 999
  139.0022 22064.8 474
  157.0127 4627.7 99
  158.0146 368 7
  185.0806 15896 342
  213.0743 205.9 4
  217.0344 472.2 10
  259.1526 219.2 4
//