ACCESSION: MSBNK-Eawag-EQ01075105
RECORD_TITLE: Acetyl-Tributyl-Citrate; LC-ESI-QFT; MS2; CE: 40%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$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: splash10-016r-8910000000-9cd90ff55a252744c3f0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0699 C4H9+ 1 57.0699 -0.09
  59.0492 C3H7O+ 1 59.0491 1.76
  61.0285 C2H5O2+ 1 61.0284 2.01
  68.9971 C3HO2+ 1 68.9971 -0.58
  87.0077 C3H3O3+ 1 87.0077 0.11
  101.0234 C4H5O3+ 1 101.0233 0.61
  111.0076 C5H3O3+ 1 111.0077 -0.78
  125.0236 C6H5O3+ 1 125.0233 2.29
  129.0181 C5H5O4+ 1 129.0182 -0.93
  139.0026 C6H3O4+ 1 139.0026 -0.25
  202.0777 C16H10+ 1 202.0777 -0.01
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  57.0699 7684604 254
  59.0492 582140.2 19
  61.0285 1678044.4 55
  68.9971 30187620 999
  87.0077 4011128 132
  101.0234 840455.2 27
  111.0076 13948731 461
  125.0236 1220279.5 40
  129.0181 23197180 767
  139.0026 10412739 344
  202.0777 9423966 311
//
