MassBank Record: MSBNK-ACES_SU-AS000170
ACCESSION: MSBNK-ACES_SU-AS000170
RECORD_TITLE: Cypermethrin; LC-ESI-QFT; MS2; CE: Ramp 20%-70% (nominal); R=30000; [M+H]+
DATE: 2022.08.15
AUTHORS: ACESx, Jonathan W. Martin Group
LICENSE: CC BY
COPYRIGHT: Stockholm University, ACESx, Jonathan W. Martin Group (C) 2022
COMMENT: CONFIDENCE Standard Compound (Level 1)
CH$NAME: Cypermethrin
CH$NAME: [cyano-(3-phenoxyphenyl)methyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CH$COMPOUND_CLASS: Pesticides; Insecticides; Acaricides; Molluscicides; Organochlorines; Pyrethroid ester; Monoterpenes; Pyrethrins
CH$FORMULA: C22H19Cl2NO3
CH$EXACT_MASS: 415.0742
CH$SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C
CH$IUPAC: InChI=1S/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3
AC$INSTRUMENT: QExactive Orbitrap HF-X (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 20%-70% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: COLUMN_NAME Waters; Acquity UPLC BEH C18, 2.1 x 100 mm, 1.7 um, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 98/2 at 4.2 min, 0/100 at 22 min, 0/100 at 25 min, 98/2 at 25.1 min, 98/2 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.45mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 20.291500
AC$CHROMATOGRAPHY: UOA_RTI 847.8500
AC$CHROMATOGRAPHY: SOLVENT A 1 mM ammonium fluoride in water
AC$CHROMATOGRAPHY: SOLVENT B MeOH
AC$CHROMATOGRAPHY: COMMENT Coupled to online-solid-phase-extraction with Oasis® HLB (80 Å, 15 um, 2.1 x 20 mm, Waters) with a flow gradient of 98/2 at 0 min, 98/2 at 2.2 min, 0/0 at 4.2 min, 98/5 at 25.1 min, 98/2 at 30 with a flow rate of 0.5 mL/min
MS$FOCUSED_ION: BASE_PEAK NA
MS$FOCUSED_ION: PRECURSOR_M/Z NA
MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE MS-DIAL
PK$SPLASH: splash10-000x-2900000000-41545cde80baab22d53e
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
65.03876 120625 34
83.03177 631556 179
84.0343 130521 37
91.05956 1212687 345
108.96077 112726 32
127.03099 489624 139
139.0502 201568 57
140.05383 101574 29
155.02621 93521 27
157.06052 295076 84
158.06392 176432 50
163.00774 187129 53
182.05579 1647411 468
183.05956 1290427 367
188.01256 81823 23
191.00266 3515195 999
199.07549 83540 24
226.08687 70833 20
370.06412 121185 34
416.10651 79594 23
//