ACCESSION: MSBNK-Antwerp_Univ-AN111519
RECORD_TITLE: Butyryl trihexyl citrate; LC-ESI-QTOF; MS2; CE: 35eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 57-961
AC$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 39834.82
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$SPLASH: splash10-000j-0049830000-0338733149c66f8673b9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  129.0179 C5H5O4+ 2 129.0182 -2.49
  139.0001 C4H4NaO4+ 2 139.0002 -0.39
  235.0931 C11H16NaO4+ 2 235.0941 -4.38
  236.0938 C9H16O7+ 1 236.0891 20.21
  263.0873 C12H16NaO5+ 4 263.089 -6.49
  281.0487 C16H9O5+ 2 281.0444 15.29
  281.1 C12H18NaO6+ 4 281.0996 1.48
  282.0518 C16H10O5+ 3 282.0523 -1.86
  299.1111 C12H20NaO7+ 4 299.1101 3.35
  323.1784 C25H23+ 4 323.1794 -3.17
  337.1972 C17H30NaO5+ 4 337.1985 -4.09
  338.2013 C24H27Na+ 5 338.2005 2.47
  365.1918 C18H30NaO6+ 4 365.1935 -4.47
  383.2036 C18H32NaO7+ 4 383.204 -1.2
  384.2056 C25H29NaO2+ 4 384.206 -0.92
  449.2862 C24H42NaO6+ 2 449.2874 -2.58
  450.2912 C24H43NaO6+ 2 450.2952 -8.82
  453.2416 C22H38NaO8+ 2 453.2459 -9.52
  467.296 C24H44NaO7+ 2 467.2979 -4.03
  537.3392 C28H50NaO8+ 1 537.3398 -1.14
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  129.0179 309.2 34
  139.0001 301.8 34
  235.0931 4410 498
  236.0938 273.7 30
  263.0873 225 25
  281.0487 309.9 35
  281.1 748.1 84
  282.0518 262.4 29
  299.1111 629.9 71
  323.1784 373.7 42
  337.1972 4949.3 559
  338.2013 990.8 112
  365.1918 2625.2 296
  383.2036 3199 361
  384.2056 367.1 41
  449.2862 8830.4 999
  450.2912 1303.1 147
  453.2416 347.3 39
  467.296 773.4 87
  537.3392 4270.9 483
//