ACCESSION: MSBNK-Antwerp_Univ-AN111504
RECORD_TITLE: Butyryl trihexyl citrate; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+H]+
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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 57-1430
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.108 min

MS$FOCUSED_ION: BASE_PEAK 537.3395
MS$FOCUSED_ION: PRECURSOR_M/Z 515.3578
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 101690.06
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$SPLASH: splash10-004r-4910000000-8916152c0bfaf494f356
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0703 C4H9+ 1 57.0699 7.81
  68.9977 C3HO2+ 1 68.9971 9.2
  71.0495 C4H7O+ 1 71.0491 5.45
  83.0856 C6H11+ 1 83.0855 0.69
  85.1011 C6H13+ 1 85.1012 -0.68
  87.0079 C3H3O3+ 1 87.0077 2.98
  89.0598 C4H9O2+ 1 89.0597 0.84
  111.0071 C5H3O3+ 1 111.0077 -4.97
  129.0186 C5H5O4+ 1 129.0182 2.76
  139.0026 C6H3O4+ 1 139.0026 -0.03
  147.0275 C5H7O5+ 1 147.0288 -8.83
  157.0131 C6H5O5+ 1 157.0131 -0.04
  158.0153 C13H2+ 1 158.0151 1.47
  213.1124 C11H17O4+ 1 213.1121 1.17
  214.1162 C11H18O4+ 1 214.12 -17.38
  231.1238 C11H19O5+ 1 231.1227 4.95
  245.0658 C10H13O7+ 2 245.0656 0.75
  315.2161 C17H31O5+ 2 315.2166 -1.6
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  57.0703 2139.2 69
  68.9977 516.3 16
  71.0495 13650.6 441
  83.0856 348 11
  85.1011 5403.2 174
  87.0079 327.7 10
  89.0598 4398.4 142
  111.0071 3643.1 117
  129.0186 30868.6 999
  139.0026 16107.7 521
  147.0275 884.3 28
  157.0131 3904.1 126
  158.0153 485.8 15
  213.1124 9871.5 319
  214.1162 508.5 16
  231.1238 305 9
  245.0658 771.9 24
  315.2161 1206.4 39
//