ACCESSION: MSBNK-BAFG-CSL2311093702
RECORD_TITLE: Allethrin; LC-ESI-QTOF; MS2; 90 V
DATE: 2023.11.09
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$NAME: Allethrin
CH$COMPOUND_CLASS: Insecticide
CH$FORMULA: C₁₉H₂₆O₃
CH$EXACT_MASS: 302.1882
CH$SMILES: CC(C)=CC1C(C(=O)OC2CC(=O)C(=C2C)CC=C)C1(C)C
CH$IUPAC: InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3
CH$LINK: CAS 584-79-2
CH$LINK: INCHIKEY ZCVAOQKBXKSDMS-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$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 16.132 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 303.1955
MS$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$SPLASH: splash10-00ou-9200000000-4377e185430ac21eabfa
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  55.058 1 48
  65.0422 10.2 492
  66.0498 0.6 28
  67.0576 2 96
  77.0409 16.8 810
  77.0774 0.5 24
  78.0469 0.4 19
  79.0566 8.4 405
  81.0714 2.4 115
  85.0656 0.5 24
  89.0395 0.5 24
  91.0553 20.7 999
  91.0874 0.6 28
  92.0621 0.4 19
  93.0716 0.9 43
  94.0404 0.5 24
  95.0876 0.5 24
  102.0466 0.6 28
  103.0546 1.8 86
  105.0691 3.2 154
  107.0503 0.9 43
  107.0881 0.5 24
  115.0538 6.4 308
  116.0611 0.6 28
  117.0688 0.6 28
  127.0547 0.4 19
  128.0606 1.3 62
  129.0688 0.4 19
  141.0684 0.8 38
  165.0725 0.4 19
//