ACCESSION: MSBNK-Antwerp_Univ-AN111516
RECORD_TITLE: Butyryl trihexyl citrate; LC-ESI-QTOF; MS2; CE: 20eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 73-1368
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.146 min

MS$FOCUSED_ION: BASE_PEAK 537.3425
MS$FOCUSED_ION: PRECURSOR_M/Z 537.3398
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 397662.91
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$SPLASH: splash10-000i-0000290000-7ee49f8ab2689019cbc4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  235.0932 C11H16NaO4+ 2 235.0941 -3.68
  236.0935 C9H16O7+ 1 236.0891 18.76
  323.1851 C18H27O5+ 4 323.1853 -0.71
  337.1989 C17H30NaO5+ 4 337.1985 0.92
  338.2027 C26H26+ 4 338.2029 -0.6
  365.1936 C18H30NaO6+ 4 365.1935 0.47
  366.1968 C27H26O+ 4 366.1978 -2.89
  383.204 C18H32NaO7+ 4 383.204 -0.03
  384.209 C27H28O2+ 4 384.2084 1.58
  449.2881 C24H42NaO6+ 2 449.2874 1.6
  450.2919 C24H43NaO6+ 2 450.2952 -7.35
  453.2454 C22H38NaO8+ 2 453.2459 -1.08
  454.25 C22H39NaO8+ 2 454.2537 -8.24
  467.2973 C24H44NaO7+ 2 467.2979 -1.28
  468.3042 C24H45NaO7+ 2 468.3057 -3.24
  537.3405 C28H50NaO8+ 1 537.3398 1.36
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  235.0932 1958 7
  236.0935 341 1
  323.1851 670.8 2
  337.1989 11948.8 46
  338.2027 1206.6 4
  365.1936 3489.6 13
  366.1968 610.2 2
  383.204 3964.1 15
  384.209 478 1
  449.2881 49364.8 190
  450.2919 7007.6 27
  453.2454 3073.5 11
  454.25 390.1 1
  467.2973 1595.9 6
  468.3042 464.1 1
  537.3405 258456.6 999
//