ACCESSION: MSBNK-Eawag-EQ01125856
RECORD_TITLE: Flubendiamide; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-00bc-0900000000-981d65b8e69f5838dc21
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  76.0193 C5H2N- 1 76.0193 0.07
  78.9861 CH3O2S- 1 78.9859 1.6
  92.9954 C3F3- 1 92.9958 -4.24
  116.9958 C5F3- 1 116.9958 0.4
  123.0052 C7HF2- 1 123.0052 0.53
  124.0194 C9H2N- 3 124.0193 0.83
  126.905 I- 1 126.905 0.11
  134.004 C10N- 3 134.0036 2.78
  143.0112 C7H2F3- 1 143.0114 -1.39
  174.0161 C10H2F2N- 5 174.0161 0
  194.0224 C10H3F3N- 4 194.0223 0.51
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  76.0193 964638.3 132
  78.9861 102144.7 14
  92.9954 347302.7 47
  116.9958 1196707.1 164
  123.0052 93008.7 12
  124.0194 415195.7 57
  126.905 7263408.5 999
  134.004 502160 69
  143.0112 878052.2 120
  174.0161 6010103.5 826
  194.0224 3596599.5 494
//