ACCESSION: MSBNK-BAFG-CSL2311093703
RECORD_TITLE: Allethrin; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-002f-9400000000-f8e0c1dde7c881643ae4
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  55.0228 0.7 18
  55.0591 0.9 23
  65.0425 4.7 124
  67.0571 3.9 103
  69.0339 0.5 13
  69.0725 0.9 23
  77.0412 14.1 373
  77.0727 0.8 21
  79.0569 17 450
  81.0718 7.6 201
  85.0658 0.7 18
  91.056 37.7 999
  91.0801 1.2 31
  92.0643 1 26
  93.0709 6.2 164
  95.0494 1.1 29
  95.087 1.3 34
  103.0533 1.4 37
  105.07 9.8 259
  107.05 1.8 47
  107.0849 6.3 166
  109.0653 1.5 39
  109.1008 0.5 13
  115.0543 11.2 296
  116.0618 1 26
  117.0687 3 79
  119.0859 1.5 39
  120.0574 0.6 15
  121.065 2.4 63
  121.1004 2.2 58
  123.1156 1.9 50
  128.0618 1 26
  129.0707 1 26
  131.0839 0.7 18
  133.0628 0.5 13
  135.0801 3.8 100
  141.0686 0.8 21
  142.0823 0.6 15
  143.0857 0.5 13
//