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MassBank Record: MSBNK-BAFG-CSL23111018967

Trinexapac-ethyl; LC-ESI-QTOF; MS2; 50 V

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

ACCESSION: MSBNK-BAFG-CSL23111018967
RECORD_TITLE: Trinexapac-ethyl; LC-ESI-QTOF; MS2; 50 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Trinexapac-ethyl
CH$COMPOUND_CLASS: Pesticide
CH$FORMULA: C13H16O5
CH$EXACT_MASS: 252.0998
CH$SMILES: CCOC(=O)C1CC(=O)C(=C(C2CC2)O)C(=O)C1
CH$IUPAC: InChI=1S/C13H16O5/c1-2-18-13(17)8-5-9(14)11(10(15)6-8)12(16)7-3-4-7/h7-8,16H,2-6H2,1H3
CH$LINK: CAS 95266-40-3
CH$LINK: INCHIKEY RVKCCVTVZORVGD-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.11 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 251.0925
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0a4i-5900000000-714c1a56e03800a05819
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  41.0007 0.3 142
  43.0171 0.2 95
  44.9996 0.1 47
  51.0235 0.2 95
  65.0371 0.4 190
  67.0157 0.4 190
  81.0329 0.2 95
  83.0458 0.5 237
  91.0176 0.8 380
  92.0245 0.1 47
  93.0333 0.2 95
  95.0094 0.5 237
  105.0357 0.1 47
  107.0495 0.2 95
  108.02 0.5 237
  109.0277 2.1 999
  121.0295 0.1 47
  122.0366 0.3 142
  131.0501 0.2 95
  135.0052 0.2 95
  137.0199 0.2 95
  137.0591 0.2 95
  149.0225 0.3 142
  159.043 0.6 285
  163.0364 0.3 142
  177.0519 0.8 380
//

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