ACCESSION: MSBNK-BAFG-CSL2311093697
RECORD_TITLE: Allethrin; LC-ESI-QTOF; MS2; 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$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$SPLASH: splash10-0079-1900000000-6018b44592d8fa761f09
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  69.0748 1.1 14
  77.0417 0.9 11
  79.0568 6.9 88
  81.0721 3.6 46
  83.0874 0.8 10
  91.0546 4.3 55
  93.0714 26.3 337
  95.0871 2 25
  105.07 2 25
  107.0503 1.2 15
  107.0859 23 294
  109.0641 1.4 17
  109.1009 1.8 23
  113.0592 1.1 14
  117.071 3.1 39
  119.0853 1.3 16
  121.0661 1.4 17
  121.1012 17.4 223
  123.1174 37.1 475
  125.0593 1.2 15
  133.1018 1.6 20
  135.0812 77.9 999
  137.0968 6.3 80
  139.1117 3.7 47
  143.0849 1.5 19
  145.1001 0.9 11
  147.1179 1.5 19
  149.0959 12.3 157
  151.112 19.1 244
  157.1015 2.6 33
  159.1166 2 25
  161.0947 1.1 14
  161.1307 1.4 17
  163.1125 2.1 26
  167.1068 9.9 126
  169.1218 9.9 126
  171.1165 0.8 10
  173.0963 1 12
  173.1336 1.7 21
  175.1102 1.4 17
  185.1328 1.8 23
  187.1117 1.3 16
  187.1498 0.8 10
  189.1273 1.2 15
  191.1074 1.5 19
  197.1311 1.3 16
  199.149 3.1 39
  201.1275 3.1 39
  203.1429 2.8 35
  215.1431 1.7 21
  215.1778 2.1 26
  217.1597 1.3 16
  239.179 3.1 39
  241.1959 1.8 23
  243.1382 1.8 23
//