ACCESSION: MSBNK-ACES_SU-AS000093
RECORD_TITLE: Chlorantraniliprole; LC-APCI-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-APCI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION APCI
AC$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 15.312300
AC$CHROMATOGRAPHY: UOA_RTI 586.1400
AC$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$FOCUSED_ION: BASE_PEAK 114.96140
MS$FOCUSED_ION: PRECURSOR_M/Z 481.9787
MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE MS-DIAL

PK$SPLASH: splash10-0f89-0950400000-ee042ea82914ebaf31cc
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  76.02055 311234 21
  111.99503 1221027 84
  130.00534 10337280 713
  130.04036 242484 17
  138.01099 2447845 169
  151.00615 146596 10
  172.93442 307451 21
  177.0096 6180825 427
  194.00078 1305010 90
  195.02016 1182449 82
  197.01189 416878 29
  205.00403 591287 41
  212.71561 217064 15
  244.04031 267469 18
  283.92261 14475264 999
  301.93301 364789 25
  450.93832 12966400 895
//