ACCESSION: MSBNK-BAFG-CSL23111018969
RECORD_TITLE: Trinexapac-ethyl; LC-ESI-QTOF; MS2; 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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$SPLASH: splash10-0ug0-0930000000-e4763871e4c2581ba752
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  83.048 1.2 115
  95.012 0.9 86
  107.0504 0.8 76
  109.0276 2.4 230
  111.045 0.8 76
  119.0514 0.6 57
  125.0579 0.7 67
  133.0641 3.2 307
  135.0066 0.8 76
  135.0431 1.1 105
  135.0796 1.5 144
  137.0239 0.9 86
  137.0594 5.6 537
  141.0565 1 96
  146.0348 0.8 76
  159.0425 1.1 105
  161.0598 2.7 259
  163.04 1.3 124
  177.0544 6.2 595
  179.0693 1.9 182
  183.0665 1.5 144
  205.0486 2.4 230
  251.0908 10.4 999
//