ACCESSION: MSBNK-Eawag-EQ01075104
RECORD_TITLE: Acetyl-Tributyl-Citrate; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: B. Beck [dtc], C. Meyer [dtc], Q. Fu [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 10751
CH$NAME: Acetyl-Tributyl-Citrate
CH$NAME: tributyl 2-acetyloxypropane-1,2,3-tricarboxylate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C20H34O8
CH$EXACT_MASS: 402.225368
CH$SMILES: CCCCOC(=O)CC(CC(=O)OCCCC)(C(=O)OCCCC)OC(=O)C
CH$IUPAC: InChI=1S/C20H34O8/c1-5-8-11-25-17(22)14-20(28-16(4)21,19(24)27-13-10-7-3)15-18(23)26-12-9-6-2/h5-15H2,1-4H3
CH$LINK: CAS 77-90-7
CH$LINK: CHEBI 168067
CH$LINK: PUBCHEM CID:6505
CH$LINK: INCHIKEY QZCLKYGREBVARF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6259
AC$INSTRUMENT: Exploris 240 Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-432
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.909 min
MS$FOCUSED_ION: BASE_PEAK 403.2323
MS$FOCUSED_ION: PRECURSOR_M/Z 403.2326
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-004i-1910000000-6f077fbc23095bdc1a9a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0698 C4H9+ 1 57.0699 -0.89
  61.0283 C2H5O2+ 1 61.0284 -0.99
  68.9971 C3HO2+ 1 68.9971 -0.69
  87.0078 C3H3O3+ 1 87.0077 1.78
  101.0234 C4H5O3+ 1 101.0233 0.76
  111.0076 C5H3O3+ 1 111.0077 -0.92
  125.0229 C6H5O3+ 1 125.0233 -3.14
  129.0181 C5H5O4+ 1 129.0182 -1.28
  139.0024 C6H3O4+ 1 139.0026 -1.24
  157.0128 C6H5O5+ 1 157.0131 -2.41
  202.0777 C16H10+ 1 202.0777 -0.16
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  57.0698 8142121.5 147
  61.0283 2313537.8 42
  68.9971 8169903.5 148
  87.0078 1537537.2 27
  101.0234 1620162.8 29
  111.0076 10539718 191
  125.0229 680775.1 12
  129.0181 54971668 999
  139.0024 21286624 386
  157.0128 2491343.2 45
  202.0777 10572971 192
//
