ACCESSION: MSBNK-Eawag-EQ01125855
RECORD_TITLE: Flubendiamide; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]-
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11258

CH$NAME: Flubendiamide
CH$NAME: 1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-3-iodo-2-N-(2-methyl-1-methylsulfonylpropan-2-yl)benzene-1,2-dicarboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₃H₂₂F₇IN₂O₄S
CH$EXACT_MASS: 682.0233
CH$SMILES: CC1=C(C=CC(=C1)C(C(F)(F)F)(C(F)(F)F)F)NC(=O)C2=C(C(=CC=C2)I)C(=O)NC(C)(C)CS(=O)(=O)C
CH$IUPAC: InChI=1S/C23H22F7IN2O4S/c1-12-10-13(21(24,22(25,26)27)23(28,29)30)8-9-16(12)32-18(34)14-6-5-7-15(31)17(14)19(35)33-20(2,3)11-38(4,36)37/h5-10H,11H2,1-4H3,(H,32,34)(H,33,35)
CH$LINK: CAS 272451-65-7
CH$LINK: CHEBI 38798
CH$LINK: PUBCHEM CID:11193251
CH$LINK: INCHIKEY ZGNITFSDLCMLGI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 9368325

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-716
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.966 min

MS$FOCUSED_ION: BASE_PEAK 681.0162
MS$FOCUSED_ION: PRECURSOR_M/Z 681.016
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1

PK$SPLASH: splash10-0096-0900000000-043b66beb750aa17761b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  76.0192 C5H2N- 1 76.0193 -1.44
  77.9779 CH2O2S- 1 77.9781 -2.99
  78.9862 CH3O2S- 1 78.9859 4.11
  92.9954 C3F3- 1 92.9958 -3.42
  116.9956 C5F3- 1 116.9958 -1.68
  126.905 I- 1 126.905 -0.13
  143.0113 C7H2F3- 1 143.0114 -1.07
  154.0101 C10HFN- 5 154.0099 1.72
  174.0161 C10H2F2N- 5 174.0161 0.09
  194.0224 C10H3F3N- 4 194.0223 0.27
  205.028 C9H5F4O- 5 205.0282 -0.76
  214.0286 C10H4F4N- 4 214.0285 0.07
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  76.0192 533296.8 51
  77.9779 119769.8 11
  78.9862 194238.6 18
  92.9954 104861.2 10
  116.9956 589629.6 57
  126.905 7644888.5 739
  143.0113 473437.3 45
  154.0101 563517.4 54
  174.0161 6197056.5 599
  194.0224 10321743 999
  205.028 265461.8 25
  214.0286 1806633.4 174
//