ACCESSION: MSBNK-BAFG-CSL2311093706
RECORD_TITLE: Allethrin; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-0596-7900000000-b0f7b1c2f49faf566b04
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  43.0277 0.5 17
  55.0233 0.6 20
  55.0591 0.7 23
  57.0734 0.6 20
  59.0541 0.5 17
  65.0439 1.6 54
  67.0578 3 102
  69.0369 0.8 27
  69.0725 2.8 95
  77.0413 5.5 187
  79.0569 19.9 678
  81.0715 12.1 412
  83.0509 0.8 27
  83.0866 0.5 17
  91.0555 29.3 999
  93.0708 18.1 617
  95.0506 0.8 27
  95.0855 3.4 115
  97.0673 0.7 23
  103.0555 0.5 17
  105.0697 12.9 439
  107.0493 2.3 78
  107.0857 20.6 702
  108.0914 0.4 13
  109.0636 3.6 122
  109.1003 1.6 54
  113.0594 0.7 23
  115.0537 9.2 313
  116.0609 0.5 17
  117.0693 8.1 276
  119.0598 0.4 13
  119.0845 1.5 51
  120.0568 0.5 17
  121.0643 1.9 64
  121.1012 8.9 303
  123.0798 0.6 20
  123.1163 14.9 508
  125.0599 0.7 23
  129.0697 0.7 23
  131.0852 1.1 37
  133.0626 1.4 47
  133.1 1.4 47
  135.0795 20.2 688
  135.1144 0.4 13
  137.0935 0.9 30
  139.1107 0.8 27
  143.084 0.7 23
  145.0997 0.7 23
  147.1159 0.6 20
  149.0961 3.1 105
  151.1097 1.6 54
  156.0943 0.8 27
  157.1019 0.8 27
  159.0789 0.6 20
  159.1137 0.6 20
  161.0965 0.8 27
  173.0966 0.4 13
  173.1331 0.7 23
  175.1122 0.4 13
//