ACCESSION: MSBNK-Antwerp_Univ-AN111318
RECORD_TITLE: Tributyl acetylcitrate; LC-ESI-QTOF; MS2; CE: 30eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 81-427
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.147 min

MS$FOCUSED_ION: BASE_PEAK 425.2174
MS$FOCUSED_ION: PRECURSOR_M/Z 425.2146
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 19774.53
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$SPLASH: splash10-067i-0179200000-765dffd80d3bcd6e6daa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  139.0027 C6H3O4+ 2 139.0026 0.76
  181.0823 C8H14NaO3+ 2 181.0835 -6.76
  207.0627 C9H12NaO4+ 2 207.0628 -0.32
  215.0884 C8H16NaO5+ 4 215.089 -2.71
  281.1349 C13H22NaO5+ 3 281.1359 -3.61
  282.1399 C20H19Na+ 3 282.1379 7.17
  309.1304 C14H22NaO6+ 2 309.1309 -1.55
  327.1405 C14H24NaO7+ 2 327.1414 -2.82
  328.1454 C14H25NaO7+ 2 328.1492 -11.71
  365.1931 C18H30NaO6+ 2 365.1935 -1
  366.196 C18H31NaO6+ 2 366.2013 -14.32
  369.1518 C16H26NaO8+ 2 369.152 -0.47
  383.1984 C18H32NaO7+ 2 383.204 -14.58
  425.2145 C20H34NaO8+ 1 425.2146 -0.16
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  139.0027 861.9 178
  181.0823 259.9 53
  207.0627 2386.9 495
  215.0884 216.7 44
  281.1349 3394 704
  282.1399 259.8 53
  309.1304 953.7 197
  327.1405 508.1 105
  328.1454 425.5 88
  365.1931 4815.2 999
  366.196 571.2 118
  369.1518 241.5 50
  383.1984 310.3 64
  425.2145 2064.4 428
//