ACCESSION: MSBNK-Eawag-EQ01125804
RECORD_TITLE: Flubendiamide; LC-ESI-QFT; MS2; CE: 60%; 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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-718
AC$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 10.934 min

MS$FOCUSED_ION: BASE_PEAK 328.0976
MS$FOCUSED_ION: PRECURSOR_M/Z 683.0306
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$SPLASH: splash10-05fr-0290000000-b1a14776fd1e4efcd6d8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  73.0649 C4H9O+ 1 73.0648 1.92
  79.0414 C5H5N+ 1 79.0417 -2.73
  91.0418 C6H5N+ 1 91.0417 1.46
  103.0415 C7H5N+ 1 103.0417 -1.53
  104.0259 C7H4O+ 1 104.0257 2.3
  119.0128 C7H3O2+ 1 119.0128 0.26
  135.0477 F6H7N+ 3 135.0477 0.06
  147.0314 C8H5NO2+ 2 147.0315 -0.23
  152.0738 C5H14NO2S+ 3 152.074 -0.95
  179.0211 C6H7F2NOS+ 3 179.0211 -0.07
  255.9254 C2H9IO4S+ 4 255.9261 -2.65
  273.936 C8H5INO2+ 4 273.936 0.26
  287.9522 C4H10F3INS+ 7 287.9525 -1
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  73.0649 69476.7 43
  79.0414 26051.8 16
  91.0418 15924.6 9
  103.0415 72808.5 45
  104.0259 57743.6 35
  119.0128 104648.8 65
  135.0477 33224 20
  147.0314 375030.7 233
  152.0738 20439.6 12
  179.0211 45197 28
  255.9254 914005.9 568
  273.936 1604732.2 999
  287.9522 20720 12
//