ACCESSION: MSBNK-BAFG-CSL2311093705
RECORD_TITLE: Allethrin; LC-ESI-QTOF; MS2; 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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$SPLASH: splash10-05g3-3900000000-a4ef265886a1be720dd0
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
  55.0213 0.5 12
  57.0733 0.5 12
  65.041 0.6 14
  67.0575 1.4 34
  69.0733 2.1 51
  77.0401 2.4 58
  79.0567 14.4 353
  81.0717 9.1 223
  83.0495 0.5 12
  83.0882 0.7 17
  85.0673 0.7 17
  91.0557 13.3 326
  91.0898 0.5 12
  93.0707 21.5 527
  95.0494 1.1 27
  95.0857 3.4 83
  97.0667 0.6 14
  105.0695 6 147
  107.0489 2.6 63
  107.0856 27.6 677
  109.0644 4.4 108
  109.1 2 49
  111.0446 0.8 19
  113.0581 1 24
  115.0536 3.5 85
  117.0691 7.8 191
  119.0859 1.7 41
  121.0632 4.1 100
  121.1008 17.6 432
  123.0786 0.8 19
  123.1165 26.3 645
  125.0586 0.8 19
  131.0842 1 24
  133.0609 1 24
  133.0996 1.8 44
  135.08 40.7 999
  135.1164 0.6 14
  137.0953 3.4 83
  139.1114 2.7 66
  143.0844 1.5 36
  145.1008 1.1 27
  147.0788 0.6 14
  147.1169 1 24
  149.0952 11.5 282
  151.1115 5.1 125
  157.1008 1.5 36
  159.079 0.5 12
  159.1158 1.3 31
  161.0945 1.2 29
  161.1318 1.2 29
  163.1093 1.1 27
  167.1048 1.3 31
  169.1023 0.4 9
  169.1237 1.3 31
  171.1162 0.6 14
  173.0958 0.9 22
  173.1316 1.4 34
  175.1087 0.9 22
  175.146 0.5 12
  183.1161 0.9 22
  185.1314 0.6 14
  187.1117 1.1 27
  189.1286 1.1 27
  189.162 0.4 9
  197.1307 0.5 12
  199.15 1.1 27
  201.1251 1.4 34
  203.1424 1 24
  215.1408 1.4 34
  215.1774 0.6 14
  217.1571 0.5 12
  243.1418 0.6 14
//