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MassBank Record: MSBNK-Antwerp_Univ-AN111510

Butyryl trihexyl citrate; LC-ESI-QTOF; MS2; CE: 50eV; R=7000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Antwerp_Univ-AN111510
RECORD_TITLE: Butyryl trihexyl citrate; LC-ESI-QTOF; MS2; CE: 50eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 57-1380
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.110 min

MS$FOCUSED_ION: BASE_PEAK 537.3393
MS$FOCUSED_ION: PRECURSOR_M/Z 515.3578
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 23378.79
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$SPLASH: splash10-014i-9500000000-2da548ace55927323e67
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.07 C4H9+ 1 57.0699 1.71
  68.9975 C3HO2+ 1 68.9971 5.85
  71.0494 C4H7O+ 1 71.0491 3.91
  85.0273 C4H5O2+ 1 85.0284 -12.69
  85.1019 C6H13+ 1 85.1012 8.41
  87.0074 C3H3O3+ 1 87.0077 -2.94
  89.0597 C4H9O2+ 1 89.0597 -0.55
  111.0074 C5H3O3+ 1 111.0077 -2.03
  129.0185 C5H5O4+ 1 129.0182 2.06
  139.0024 C6H3O4+ 1 139.0026 -1.31
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  57.07 922 93
  68.9975 9888.1 999
  71.0494 1231.1 124
  85.0273 324.7 32
  85.1019 260 26
  87.0074 587.5 59
  89.0597 241.6 24
  111.0074 4495.9 454
  129.0185 594.7 60
  139.0024 2480.1 250
//

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