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MassBank Record: MSBNK-UFZ-UP000505

Triacetin; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+Na]+

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

ACCESSION: MSBNK-UFZ-UP000505
RECORD_TITLE: Triacetin; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+Na]+
DATE: 2019.07.31
AUTHORS: Liza-Marie Beckers, Werner Brack, Janek-Paul Dann, Martin Krauss, Erik Mueller, Tobias Schulze, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2019
PUBLICATION: Beckers L-M, Brack W, Dann JP, Krauss M, Mueller E, Schulze T, 2020. Unraveling longitudinal pollution patterns of organic micropollutants in a river by non-target screening and cluster analysis. Science of The Total Environment, https://doi.org/10.1016/j.scitotenv.2020.138388
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 4

CH$NAME: Triacetin
CH$NAME: 2,3-diacetyloxypropyl acetate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C9H14O6
CH$EXACT_MASS: 218.0790
CH$SMILES: CC(=O)OCC(COC(C)=O)OC(C)=O
CH$IUPAC: InChI=1S/C9H14O6/c1-6(10)13-4-9(15-8(3)12)5-14-7(2)11/h9H,4-5H2,1-3H3
CH$LINK: CAS 103-27-5
CH$LINK: CHEBI 9661
CH$LINK: KEGG D00384
CH$LINK: LIPIDMAPS LMGL03012615
CH$LINK: PUBCHEM CID:5541
CH$LINK: INCHIKEY URAYPUMNDPQOKB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 13835706

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5/0 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.769 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 241.0678
MS$FOCUSED_ION: PRECURSOR_M/Z 241.0683
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.12.0

PK$SPLASH: splash10-001i-0900000000-2b3b45e211071b28034a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  159.0652 C7H11O4+ 1 159.0652 0.13
  181.047 C7H10NaO4+ 1 181.0471 -0.53
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  159.0652 94299.9 49
  181.047 1893861 999
//

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