ACCESSION: MSBNK-BAFG-CSL2311093701
RECORD_TITLE: Allethrin; LC-ESI-QTOF; MS2; 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10
AC$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$SPLASH: splash10-000i-0900000000-a8f9d6af72ae04e0706e
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  79.0568 0.9 14
  91.0544 1.2 19
  93.0711 13.5 216
  95.0865 0.7 11
  107.0861 5.5 88
  109.0634 0.7 11
  121.1007 3.1 49
  123.117 13.1 210
  135.0808 62.2 999
  137.0964 3.9 62
  139.1104 0.8 12
  143.0868 0.9 14
  145.102 1.1 17
  147.1178 0.7 11
  149.0951 2.3 36
  151.1115 29.8 478
  157.1014 1.4 22
  159.1155 1 16
  161.1312 1 16
  163.1136 1.2 19
  167.1068 6.8 109
  169.1228 23.2 372
  171.1169 0.8 12
  173.133 0.8 12
  185.1325 2.6 41
  191.1063 1.3 20
  199.148 3.7 59
  201.1278 1.4 22
  203.1433 2.4 38
  215.1447 0.7 11
  215.1792 1.5 24
  239.18 2.5 40
  241.1953 8.2 131
  243.138 1.6 25
//