ACCESSION: MSBNK-Antwerp_Univ-AN111302
RECORD_TITLE: Tributyl acetylcitrate; LC-ESI-QTOF; MS2; CE: 10eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 57-1404
AC$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 134101.1
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$SPLASH: splash10-0550-0920000000-38f7cff96a6dc9d44f58
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0701 C4H9+ 1 57.0699 4.67
  61.0286 C2H5O2+ 1 61.0284 3.74
  68.9966 C3HO2+ 1 68.9971 -7.61
  87.0078 C3H3O3+ 1 87.0077 1.57
  111.0074 C5H3O3+ 1 111.0077 -2.27
  129.0181 C5H5O4+ 1 129.0182 -0.7
  139.0022 C6H3O4+ 1 139.0026 -2.93
  157.013 C6H5O5+ 1 157.0131 -0.92
  158.0149 C13H2+ 1 158.0151 -1.42
  185.0806 C9H13O4+ 1 185.0808 -1.44
  213.0755 C10H13O5+ 1 213.0757 -1.19
  214.0776 C17H10+ 1 214.0777 -0.28
  217.034 C8H9O7+ 1 217.0343 -1.14
  218.038 C15H6O2+ 2 218.0362 8.27
  259.1535 C13H23O5+ 2 259.154 -2.06
  260.1568 C20H20+ 2 260.156 3.16
  273.0969 C12H17O7+ 2 273.0969 0.21
  305.1571 C14H25O7+ 1 305.1595 -7.79
  329.1593 C16H25O7+ 1 329.1595 -0.45
  361.22 C18H33O7+ 1 361.2221 -5.65
  362.2227 C18H34O7+ 1 362.2299 -19.84
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  57.0701 1047.8 34
  61.0286 3348.9 109
  68.9966 729.1 23
  87.0078 225.4 7
  111.0074 3977 130
  129.0181 30524.5 999
  139.0022 17404.1 569
  157.013 14579.5 477
  158.0149 791.1 25
  185.0806 26567.2 869
  213.0755 3026.9 99
  214.0776 558.9 18
  217.034 7021.3 229
  218.038 204.9 6
  259.1535 8640.6 282
  260.1568 1477.8 48
  273.0969 1781.9 58
  305.1571 221.8 7
  329.1593 892.5 29
  361.22 1041.5 34
  362.2227 209.3 6
//