ACCESSION: MSBNK-BAFG-CSL2311093695
RECORD_TITLE: Allethrin; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-00ou-9200000000-2e8490c75c61b0adaf03
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  43.0256 0.5 16
  55.0589 0.8 26
  59.0556 0.5 16
  65.0427 9.1 305
  67.0579 2.6 87
  69.0725 0.9 30
  77.0414 19 636
  78.0485 0.5 16
  79.0568 11.8 395
  81.0725 3.8 127
  91.0558 29.8 999
  91.0843 0.6 20
  92.0619 0.7 23
  93.0707 2.2 73
  94.043 0.8 26
  95.0864 0.5 16
  103.0555 2.1 70
  105.0698 6.1 204
  107.0487 1.1 36
  107.0861 1 33
  109.0647 0.4 13
  115.0541 7.7 258
  116.0619 0.9 30
  117.0693 0.9 30
  119.0854 0.9 30
  121.0632 0.6 20
  121.1037 0.6 20
  127.0548 0.4 13
  128.0629 1.1 36
  129.0685 1.1 36
  141.0718 0.6 20
  142.078 0.4 13
  157.069 0.4 13
//