ACCESSION: MSBNK-Eawag-EQ01125858
RECORD_TITLE: Flubendiamide; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-004i-4900000000-146365fb969f6a755baf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  73.0083 C6H- 1 73.0084 -0.45
  74.0036 C5N- 1 74.0036 -0.52
  76.019 C5H2N- 1 76.0193 -3.85
  92.9958 C3F3- 1 92.9958 0.11
  97.0085 C8H- 2 97.0084 1.23
  98.0036 C7N- 1 98.0036 -0.72
  116.9959 C5F3- 1 116.9958 1.45
  124.0197 C9H2N- 3 124.0193 3.41
  126.905 I- 1 126.905 -0.01
  134.0036 C10N- 2 134.0036 0.04
  174.0164 C10H2F2N- 6 174.0161 2.02
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  73.0083 728545.5 99
  74.0036 491450.9 67
  76.019 592344.9 80
  92.9958 858826.5 117
  97.0085 457082.2 62
  98.0036 2356966.8 321
  116.9959 785365.2 107
  124.0197 206780.4 28
  126.905 7324955 999
  134.0036 3477958.8 474
  174.0164 177474.4 24
//