ACCESSION: MSBNK-ACES_SU-AS000163
RECORD_TITLE: Chlorantraniliprole; 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$NAME: Chlorantraniliprole
CH$NAME: 5-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-2-(3-chloropyridin-2-yl)pyrazole-3-carboxamide
CH$COMPOUND_CLASS: Pesticides; Insecticides; Aminobenzoates
CH$FORMULA: C₁₈H₁₄BrCl₂N₅O₂
CH$EXACT_MASS: 480.9708
CH$SMILES: O=C(NC=1C(=CC(Cl)=CC1C)C(=O)NC)C2=CC(Br)=NN2C3=NC=CC=C3Cl
CH$IUPAC: InChI=1S/C18H14BrCl2N5O2/c1-9-6-10(20)7-11(17(27)22-2)15(9)24-18(28)13-8-14(19)25-26(13)16-12(21)4-3-5-23-16/h3-8H,1-2H3,(H,22,27)(H,24,28)

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 15.365400
AC$CHROMATOGRAPHY: UOA_RTI 588.9300
AC$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$SPLASH: splash10-0f89-0950400000-9d14af7330749ada80c8
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  76.02055 7155454 21
  111.99507 41623552 121
  130.0054 239640576 698
  130.04022 9441536 28
  138.01083 55717120 162
  172.93454 7884184 23
  177.00941 157548032 459
  194.00058 34965248 102
  195.01996 22536960 66
  197.01094 8548352 25
  205.00423 17255168 50
  210.55569 7760489 23
  244.04007 5096106 15
  283.92233 342881280 999
  301.93198 7523443 22
  450.9379 310284800 904
//