ACCESSION: MSBNK-Antwerp_Univ-AN111520
RECORD_TITLE: Butyryl trihexyl citrate; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+Na]+
DATE: 2021.08.02
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 1115
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: Butyryl trihexyl citrate
CH$NAME: trihexyl 2-butanoyloxypropane-1,2,3-tricarboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₈H₅₀O₈
CH$EXACT_MASS: 514.3506
CH$SMILES: CCCCCCOC(=O)CC(CC(=O)OCCCCCC)(C(=O)OCCCCCC)OC(=O)CCC
CH$IUPAC: InChI=1S/C28H50O8/c1-5-9-12-15-19-33-25(30)22-28(36-24(29)18-8-4,27(32)35-21-17-14-11-7-3)23-26(31)34-20-16-13-10-6-2/h5-23H2,1-4H3
CH$LINK: CAS 82469-79-2
CH$LINK: PUBCHEM CID:133914
CH$LINK: INCHIKEY GWVUTNGDMGTPFE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 118086
CH$LINK: COMPTOX DTXSID0047535

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 57-802
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.147 min

MS$FOCUSED_ION: BASE_PEAK 537.3406
MS$FOCUSED_ION: PRECURSOR_M/Z 537.3398
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 13679.8
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$SPLASH: splash10-000i-0198410000-020fc29446d62cefe344
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  139.002 C6H3O4+ 2 139.0026 -3.98
  209.1154 C10H18NaO3+ 2 209.1148 2.89
  235.0937 C11H16NaO4+ 2 235.0941 -1.56
  281.0538 C18H10NaO2+ 2 281.0573 -12.61
  281.2878 C10H42NaO6+ 4 281.2874 1.45
  337.1971 C17H30NaO5+ 4 337.1985 -4.16
  365.1918 C18H30NaO6+ 4 365.1935 -4.5
  383.2045 C18H32NaO7+ 4 383.204 1.14
  449.2874 C24H42NaO6+ 2 449.2874 -0.02
  467.2942 C24H44NaO7+ 2 467.2979 -8
  537.3405 C28H50NaO8+ 1 537.3398 1.36
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  139.002 413.1 150
  209.1154 201 73
  235.0937 2743.6 999
  281.0538 343.1 124
  281.2878 243.3 88
  337.1971 1878.5 684
  365.1918 801.1 291
  383.2045 780.5 284
  449.2874 1511.6 550
  467.2942 337.6 122
  537.3405 529.1 192
//