MassBank Record: MSBNK-BAFG-CSL23111015984
ACCESSION: MSBNK-BAFG-CSL23111015984
RECORD_TITLE: Prallethrin; LC-ESI-QTOF; MS2; 50 V
DATE: 2023.11.10
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$NAME: Prallethrin
CH$COMPOUND_CLASS: Insecticide
CH$FORMULA: C19H24O3
CH$EXACT_MASS: 300.1725
CH$SMILES: CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C
CH$IUPAC: InChI=1S/C19H24O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h1,9,14,16-17H,8,10H2,2-6H3
CH$LINK: CAS
23031-36-9
CH$LINK: INCHIKEY
SMKRKQBMYOFFMU-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$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 14.861 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 301.1798
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: splash10-004i-9400000000-85a36893a05eeb0a743e
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
39.0233 0.9 13
41.0393 2.9 43
43.018 1.4 21
43.0548 2.1 31
50.0153 1.1 16
51.0238 4 60
53.0384 1.1 16
55.0183 4.2 63
55.0548 3.4 51
57.07 1.8 27
59.0502 1.6 24
65.0385 3.4 51
67.0546 6.7 101
69.034 0.8 12
69.07 5.1 76
77.0391 66.2 999
79.0547 60.4 911
81.07 24.3 366
83.0861 0.8 12
85.0653 1 15
90.0462 1.1 16
91.0543 6.3 95
93.0701 2.9 43
95.049 2.1 31
95.0857 4.5 67
103.0548 36.6 552
104.0635 1 15
105.0449 2.6 39
105.07 35.8 540
107.0864 1 15
109.0637 2.1 31
113.0604 0.7 10
115.0542 5.8 87
118.0415 1.4 21
119.0863 1 15
121.0651 1.7 25
121.1008 1.7 25
123.1167 5.9 89
128.0627 1.1 16
129.0693 0.8 12
131.0507 0.8 12
132.0567 0.7 10
133.065 1.9 28
141.0713 0.9 13
143.0844 1.7 25
//