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MassBank Record: MSBNK-Antwerp_Univ-AN111507

Butyryl trihexyl citrate; LC-ESI-QTOF; MS2; CE: 35eV; R=7000; [M+H]+

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

ACCESSION: MSBNK-Antwerp_Univ-AN111507
RECORD_TITLE: Butyryl trihexyl citrate; LC-ESI-QTOF; MS2; CE: 35eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 57-1469
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.110 min

MS$FOCUSED_ION: BASE_PEAK 537.3395
MS$FOCUSED_ION: PRECURSOR_M/Z 515.3578
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 50102.29
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$SPLASH: splash10-004r-3900000000-3d0fc76d577a1f06c65b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0705 C4H9+ 1 57.0699 10.42
  68.9977 C3HO2+ 1 68.9971 9.22
  71.0492 C4H7O+ 1 71.0491 0.67
  85.0272 C4H5O2+ 1 85.0284 -14.06
  85.101 C6H13+ 1 85.1012 -2.25
  87.0081 C3H3O3+ 1 87.0077 4.63
  89.0593 C4H9O2+ 1 89.0597 -4.51
  111.0077 C5H3O3+ 1 111.0077 0.3
  129.0176 C5H5O4+ 1 129.0182 -5.04
  139.0021 C6H3O4+ 1 139.0026 -3.53
  140.0076 C6H4O4+ 1 140.0104 -19.92
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  57.0705 1881.5 111
  68.9977 2226.1 132
  71.0492 4604.1 273
  85.0272 243.1 14
  85.101 1753.7 104
  87.0081 628.6 37
  89.0593 2338.8 139
  111.0077 6025.5 358
  129.0176 16796.5 999
  139.0021 8548.4 508
  140.0076 341.8 20
//

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