ACCESSION: MSBNK-BAFG-CSL23111015990
RECORD_TITLE: Prallethrin; LC-ESI-QTOF; MS2; 90 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$NAME: Prallethrin
CH$COMPOUND_CLASS: Insecticide
CH$FORMULA: C₁₉H₂₄O₃
CH$EXACT_MASS: 300.1725
CH$SMILES: CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C
CH$IUPAC: InChI=1S/C19H24O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h1,9,14,16-17H,8,10H2,2-6H3
CH$LINK: CAS 23031-36-9
CH$LINK: INCHIKEY SMKRKQBMYOFFMU-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 14.861 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 301.1798
MS$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$SPLASH: splash10-0fb9-9000000000-39b56970ccea6015d3cb
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  37.0078 1.1 18
  38.0157 0.7 11
  39.0234 6 100
  41.0393 4.2 70
  43.0184 1.3 21
  43.0542 0.8 13
  49.0078 1.3 21
  50.0155 7.3 122
  51.0235 28 470
  53.039 2.8 47
  55.0549 1.5 25
  59.0488 0.7 11
  63.023 1.3 21
  65.0393 5.2 87
  66.0471 1 16
  67.0551 1.1 18
  77.0393 59.5 999
  78.0466 1.4 23
  79.0548 8.8 147
  81.0709 1.2 20
  89.0388 3.6 60
  91.0544 3 50
  93.0689 0.8 13
  102.0457 0.8 13
  103.0551 3.5 58
  105.0455 1.9 31
  105.071 0.7 11
  115.0543 3.2 53
  128.0613 0.8 13
//