ACCESSION: MSBNK-BAFG-CSL23111018974
RECORD_TITLE: Trinexapac-ethyl; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-0pei-1910000000-ca8a4f356ae5b33c61cb
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  41.0026 0.2 86
  44.996 0.2 86
  65.0394 0.2 86
  67.0188 0.3 130
  81.0313 0.2 86
  83.0478 0.7 304
  85.0277 0.3 130
  91.0179 0.1 43
  92.0239 0.2 86
  93.0312 0.4 173
  95.0119 0.3 130
  107.0486 0.5 217
  108.0198 0.2 86
  109.0273 2 868
  109.0362 0.1 43
  109.0594 0.2 86
  111.0444 0.6 260
  121.0275 0.2 86
  122.0371 0.3 130
  131.0483 0.2 86
  133.0643 1 434
  134.0341 0.1 43
  135.0073 0.7 304
  135.0441 0.4 173
  135.0812 0.5 217
  136.01 0.2 86
  136.0183 0.1 43
  137.0213 0.1 43
  137.059 1.7 738
  146.033 0.4 173
  159.0424 0.6 260
  161.0601 0.6 260
  163.0366 0.4 173
  177.054 2.3 999
  179.072 0.1 43
  181.0522 0.1 43
  181.0828 0.2 86
  183.0682 0.3 130
  205.0463 0.5 217
  251.0899 2 868
//