ACCESSION: MSBNK-Eawag-EQ01125805
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-718
AC$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: splash10-0pi1-2980000000-05fcd97ea2f8c94d16ac
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
73.0647 C4H9O+ 1 73.0648 -0.69
76.0308 C6H4+ 1 76.0308 0.62
77.0258 C5H3N+ 1 77.026 -1.99
79.0415 C5H5N+ 1 79.0417 -1.57
91.0415 C6H5N+ 1 91.0417 -1.64
92.0257 C6H4O+ 1 92.0257 0.8
92.037 C5H4N2+ 1 92.0369 0.94
101.0257 C7H3N+ 1 101.026 -3.12
103.0416 C7H5N+ 1 103.0417 -0.64
104.0257 C7H4O+ 1 104.0257 -0.12
119.0128 C7H3O2+ 1 119.0128 0.01
119.0365 C7H5NO+ 1 119.0366 -0.55
129.0213 C2H9O4S+ 3 129.0216 -2.11
147.0315 C8H5NO2+ 2 147.0315 0.18
179.021 C6H7F2NOS+ 3 179.0211 -0.58
245.9406 C7H5INO+ 4 245.941 -1.83
255.9254 C2H9IO4S+ 4 255.9261 -2.65
273.9361 C8H5INO2+ 4 273.936 0.48
287.9522 C4H10F3INS+ 6 287.9525 -1.11
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
73.0647 48685 65
76.0308 64973.8 87
77.0258 13157.9 17
79.0415 69510.7 94
91.0415 89924.8 121
92.0257 27103.3 36
92.037 21279.9 28
101.0257 77838.8 105
103.0416 291447 394
104.0257 200033.3 270
119.0128 123572.6 167
119.0365 88367.2 119
129.0213 39064 52
147.0315 401350.9 543
179.021 63396.8 85
245.9406 44488 60
255.9254 738386.6 999
273.9361 396880.7 536
287.9522 19414.4 26
//
