ACCESSION: MSBNK-LCSB-LU052302
RECORD_TITLE: Acetyl tributyl citrate; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 523
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 10328
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10327
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Acetyl tributyl citrate
CH$NAME: tributyl 2-acetyloxypropane-1,2,3-tricarboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₀H₃₄O₈
CH$EXACT_MASS: 402.2254
CH$SMILES: CCCCOC(=O)CC(CC(=O)OCCCC)(OC(C)=O)C(=O)OCCCC
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$LINK: PUBCHEM CID:6505
CH$LINK: INCHIKEY QZCLKYGREBVARF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6259

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 19.698 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 403.2326
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 9210111.015625
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 2.99.2

PK$SPLASH: splash10-0570-0900000000-7c9683615ce42b8ff890
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0699 C4H9+ 1 57.0699 0.94
  61.0285 C2H5O2+ 1 61.0284 0.97
  129.0183 C5H5O4+ 1 129.0182 0.25
  139.0025 C6H3O4+ 1 139.0026 -0.35
  157.0134 C6H5O5+ 1 157.0131 1.33
  171.029 C7H7O5+ 1 171.0288 1.29
  185.081 C9H13O4+ 1 185.0808 0.95
  194.0964 C11H14O3+ 1 194.0937 13.54
  196.1123 C11H16O3+ 1 196.1094 14.69
  208.1123 C5H20O8+ 2 208.1153 -14.09
  217.0342 C8H9O7+ 1 217.0343 -0.46
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  57.0699 5249.9 47
  61.0285 5526.8 50
  129.0183 110172.9 999
  139.0025 17089.8 154
  157.0134 57715.6 523
  171.029 3649 33
  185.081 92134.3 835
  194.0964 2046.4 18
  196.1123 2844.7 25
  208.1123 5096.2 46
  217.0342 3300.2 29
//