ACCESSION: MSBNK-BAFG-CSL2311093694
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$SPLASH: splash10-059f-6900000000-01db1e75f2d4b9a7c7f9
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  55.022 0.4 20
  59.0542 0.5 25
  65.0422 1.6 81
  67.0579 2.5 128
  69.0365 0.4 20
  69.0721 1.3 66
  77.0406 4.5 230
  79.0561 12.7 650
  81.0719 7.6 389
  83.0531 0.5 25
  91.0554 19.5 999
  92.0622 0.6 30
  93.0707 10.1 517
  95.0495 0.6 30
  95.0861 2.1 107
  97.0646 0.5 25
  103.0544 0.9 46
  105.07 6.6 338
  107.0495 2.3 117
  107.0858 12.5 640
  109.0647 2.7 138
  109.1018 0.7 35
  111.0417 0.4 20
  113.0594 0.5 25
  115.0541 5.8 297
  117.0685 5 256
  119.0865 1.3 66
  121.0642 1.8 92
  121.0786 0.6 30
  121.1006 7.7 394
  123.1166 11 563
  129.0718 0.4 20
  131.0855 0.6 30
  133.1024 0.6 30
  135.0806 16.9 865
  135.116 0.8 40
  137.0968 1.2 61
  139.1125 0.7 35
  142.0783 0.5 25
  143.0848 1.1 56
  144.0918 0.7 35
  145.1008 1.5 76
  149.0954 3.4 174
  151.1138 1.7 87
  157.1024 1.1 56
  159.1165 1 51
  161.0964 0.4 20
  163.1114 0.6 30
  167.1093 0.4 20
  173.0941 0.6 30
  173.133 0.6 30
  183.1168 1 51
  185.1293 0.4 20
  189.1258 0.5 25
  197.1304 0.5 25
  201.127 0.7 35
  215.141 0.5 25
//