ACCESSION: MSBNK-BAFG-CSL2311093693
RECORD_TITLE: Allethrin; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-054o-9700000000-86852018a6751b214cb8
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  43.0247 0.5 13
  55.0231 0.8 20
  55.0581 0.6 15
  57.0732 0.5 13
  65.0422 3.5 91
  67.0578 4.1 106
  69.0371 0.9 23
  69.073 1.2 31
  77.0419 9 234
  77.0652 0.4 10
  79.057 19.8 515
  81.0722 9.9 257
  91.056 38.4 999
  92.0627 0.8 20
  93.0711 9.1 236
  95.0501 0.8 20
  95.0857 2.6 67
  103.0552 0.9 23
  105.0705 13.2 343
  107.0492 2.3 59
  107.086 11 286
  108.094 0.4 10
  109.0652 3.5 91
  111.0449 0.5 13
  115.0545 9.7 252
  116.0618 0.6 15
  117.0697 4.8 124
  119.0852 1.7 44
  121.065 4 104
  121.1005 4.5 117
  123.1169 5.2 135
  129.0694 0.8 20
  131.0863 1.1 28
  133.0647 0.4 10
  133.0999 1.1 28
  135.0807 10.2 265
  139.1133 0.4 10
  141.0671 0.4 10
  142.0759 0.4 10
  143.086 1 26
  144.0965 0.6 15
  145.1021 1 26
  147.0798 0.4 10
  149.0961 0.9 23
  151.111 0.7 18
  156.0916 0.4 10
  159.0798 0.7 18
//