ACCESSION: MSBNK-Eawag-EQ01125857
RECORD_TITLE: Flubendiamide; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-004i-1900000000-9aac6ca2917b5e7999d7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  73.0084 C6H- 1 73.0084 0.81
  74.0037 C5N- 1 74.0036 1.65
  76.0192 C5H2N- 1 76.0193 -1.24
  77.9781 CH2O2S- 1 77.9781 -0.25
  92.9957 C3F3- 1 92.9958 -1.13
  98.0035 C7N- 1 98.0036 -1.26
  116.9957 C5F3- 1 116.9958 -0.31
  123.0056 C7HF2- 1 123.0052 3.26
  124.0195 C9H2N- 3 124.0193 1.44
  126.905 I- 1 126.905 -0.13
  134.0037 C10N- 3 134.0036 0.61
  143.0113 C7H2F3- 1 143.0114 -0.86
  154.0099 C10HFN- 5 154.0099 0.04
  174.0162 C10H2F2N- 5 174.0161 0.62
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  73.0084 652049.1 78
  74.0037 278335.1 33
  76.0192 1182299.4 142
  77.9781 154938.7 18
  92.9957 1133079.5 137
  98.0035 566498.8 68
  116.9957 1686681.2 203
  123.0056 167855.3 20
  124.0195 626405.7 75
  126.905 8262241 999
  134.0037 3694337 446
  143.0113 541964.2 65
  154.0099 2265597.8 273
  174.0162 2171857 262
//