ACCESSION: MSBNK-Eawag-EQ01075106
RECORD_TITLE: Acetyl-Tributyl-Citrate; LC-ESI-QFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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: splash10-014i-9210000000-0c4d513cbdaf7ac2f2b8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0178 C3H3O+ 1 55.0178 -0.44
  57.0698 C4H9+ 1 57.0699 -0.69
  61.0283 C2H5O2+ 1 61.0284 -0.93
  68.9971 C3HO2+ 1 68.9971 -0.58
  87.0076 C3H3O3+ 1 87.0077 -0.41
  111.0076 C5H3O3+ 1 111.0077 -0.78
  125.0232 C6H5O3+ 1 125.0233 -1.12
  129.0182 C5H5O4+ 1 129.0182 -0.57
  139.0023 C6H3O4+ 1 139.0026 -2.12
  202.0775 C16H10+ 1 202.0777 -0.76
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  55.0178 989986.6 21
  57.0698 5019149 107
  61.0283 1090382.5 23
  68.9971 46447872 999
  87.0076 3756856.8 80
  111.0076 10462584 225
  125.0232 658365.8 14
  129.0182 5035568.5 108
  139.0023 2438545.2 52
  202.0775 8495343 182
//
