ACCESSION: MSBNK-Antwerp_Univ-AN111517
RECORD_TITLE: Butyryl trihexyl citrate; LC-ESI-QTOF; MS2; CE: 25eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 68-1469
AC$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 246846.75
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$SPLASH: splash10-000i-0002590000-4e1fdffc5254a22f3d3c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.9953 CH2NaO2+ 1 68.9947 8.21
  111.0056 C3H4NaO3+ 2 111.0053 3.09
  129.0183 C5H5O4+ 2 129.0182 0.83
  139.0007 C4H4NaO4+ 2 139.0002 3.82
  209.1135 C10H18NaO3+ 2 209.1148 -6.11
  235.0937 C11H16NaO4+ 2 235.0941 -1.46
  253.1056 C11H18NaO5+ 3 253.1046 3.84
  263.0904 C12H16NaO5+ 3 263.089 5.32
  281.0526 C18H10NaO2+ 1 281.0573 -16.88
  281.099 C12H18NaO6+ 4 281.0996 -1.9
  282.0531 C16H10O5+ 3 282.0523 2.8
  323.1844 C18H27O5+ 4 323.1853 -2.71
  337.1989 C17H30NaO5+ 4 337.1985 0.91
  338.201 C24H27Na+ 5 338.2005 1.38
  342.0159 C20H6O6+ 4 342.0159 0.14
  365.1925 C18H30NaO6+ 4 365.1935 -2.67
  366.1959 C25H27NaO+ 4 366.1954 1.37
  383.2039 C18H32NaO7+ 4 383.204 -0.26
  384.2074 C27H28O2+ 4 384.2084 -2.47
  416.0372 C26H8O6+ 3 416.0315 13.54
  449.2882 C24H42NaO6+ 2 449.2874 1.89
  450.2909 C24H43NaO6+ 2 450.2952 -9.46
  453.2485 C24H37O8+ 2 453.2483 0.54
  454.2505 C22H39NaO8+ 2 454.2537 -7.03
  467.2988 C24H44NaO7+ 2 467.2979 1.95
  468.3016 C24H45NaO7+ 2 468.3057 -8.97
  537.3409 C28H50NaO8+ 1 537.3398 2.05
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  68.9953 256.8 2
  111.0056 226.5 2
  129.0183 384.3 3
  139.0007 209.7 1
  209.1135 228.3 2
  235.0937 3803.3 34
  253.1056 318.4 2
  263.0904 688.1 6
  281.0526 313.7 2
  281.099 395.4 3
  282.0531 374.5 3
  323.1844 288.4 2
  337.1989 15408.2 137
  338.201 1547.4 13
  342.0159 263.5 2
  365.1925 6312.3 56
  366.1959 388.9 3
  383.2039 5419.3 48
  384.2074 352.2 3
  416.0372 255.4 2
  449.2882 54636.1 489
  450.2909 7394.2 66
  453.2485 3900.1 34
  454.2505 246.1 2
  467.2988 2917.4 26
  468.3016 534.2 4
  537.3409 111549.7 999
//