ACCESSION: MSBNK-Eawag-EQ01125806
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-718
AC$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: splash10-0udi-3900000000-76161cc8672583c4314a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
73.0649 C4H9O+ 1 73.0648 1.4
75.0103 C5HN+ 1 75.0104 -0.29
76.0306 C6H4+ 1 76.0308 -1.49
77.0257 C5H3N+ 1 77.026 -4.17
79.0417 C5H5N+ 1 79.0417 0.46
91.0417 C6H5N+ 1 91.0417 0.46
92.0257 C6H4O+ 1 92.0257 0.22
92.037 C5H4N2+ 1 92.0369 0.77
94.0413 C6H6O+ 1 94.0413 -0.3
101.026 C7H3N+ 1 101.026 -0.1
103.0416 C7H5N+ 1 103.0417 -0.05
104.0255 C7H4O+ 1 104.0257 -1.59
119.0128 C7H3O2+ 1 119.0128 0.39
119.0366 C7H5NO+ 1 119.0366 0.66
135.032 C7H5NO2+ 3 135.0315 3.94
140.0435 C8H6F2+ 2 140.0432 1.77
147.0315 C8H5NO2+ 2 147.0315 0.29
245.9412 C7H5INO+ 4 245.941 0.47
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
73.0649 18721.3 44
75.0103 21810 51
76.0306 155963.1 369
77.0257 16328.8 38
79.0417 60073.4 142
91.0417 206743.4 490
92.0257 48306 114
92.037 33499.6 79
94.0413 14406.4 34
101.026 296147.2 702
103.0416 421206.2 999
104.0255 210871.5 500
119.0128 64082.8 151
119.0366 124202 294
135.032 17349.2 41
140.0435 33079.2 78
147.0315 185336.8 439
245.9412 50688 120
//
