ACCESSION: MSBNK-ACES_SU-AS000040
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 NEGATIVE
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 15.317600
AC$CHROMATOGRAPHY: UOA_RTI 575.1600
AC$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$FOCUSED_ION: BASE_PEAK 80.91692
MS$FOCUSED_ION: PRECURSOR_M/Z 479.9638
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MS-DIAL

PK$SPLASH: splash10-0fai-9250000000-4295a0fce13a1b9d8a74
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  78.91917 3463860 736
  80.91692 4704609 999
  85.40862 94501 20
  144.94083 905513 192
  146.93907 227019 48
  159.15549 95238 20
  192.05365 95255 20
  193.01724 96766 21
  195.01598 100043 21
  195.03316 486394 103
  197.03108 240491 51
  199.94615 176465 37
  201.94475 685248 146
  201.96245 2007745 426
  203.96016 1016196 216
  210.51463 953442 202
  223.02847 211321 45
  225.0266 107955 23
  445.98413 246659 52
  452.80496 95130 20
//