ACCESSION: MSBNK-LCSB-LU031455
RECORD_TITLE: Flubendiamide; LC-ESI-QFT; MS2; CE: 75; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 314
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 5004
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5002
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
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=CC(=CC=C1NC(=O)C1=CC=CC(I)=C1C(=O)NC(C)(C)CS(C)(=O)=O)C(F)(C(F)(F)F)C(F)(F)F
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$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 18.117 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 243.1601
MS$FOCUSED_ION: PRECURSOR_M/Z 681.016
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 27939218.83008
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-004l-1900000000-95238414ace78307ff5f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0035 C3N- 1 50.0036 -2.87
63.9624 O2S- 1 63.9624 0.02
68.9958 CF3- 1 68.9958 -0.06
73.0083 C6H- 1 73.0084 -0.52
74.0037 C5N- 2 74.0036 0.82
76.0193 C5H2N- 2 76.0193 0.1
78.9859 CH3O2S- 1 78.9859 0.19
79.9574 O3S- 1 79.9574 0.56
92.9958 C3F3- 2 92.9958 0.79
93.0015 C2H5O2S- 2 93.0016 -1.12
97.0085 C8H- 4 97.0084 1.63
98.0037 C7N- 3 98.0036 1.01
100.0007 C4F2N- 3 100.0004 2.28
100.0193 C7H2N- 3 100.0193 0.31
116.9958 C5F3- 3 116.9958 0.11
123.0053 C7HF2- 2 123.0052 1.03
124.0006 C6F2N- 6 124.0004 1.26
124.0193 C9H2N- 7 124.0193 0.04
126.905 I- 1 126.905 -0.05
130.01 C8HFN- 7 130.0099 0.95
134.0036 C10N- 7 134.0036 -0.18
142.0099 C9HFN- 8 142.0099 0.16
143.0114 C7H2F3- 5 143.0114 -0.17
144.0255 C9H3FN- 8 144.0255 0.3
147.0051 C9HF2- 5 147.0052 -0.46
154.0099 C10HFN- 10 154.0099 0.15
158.0048 C9HFNO- 11 158.0048 0.17
167.0114 C9H2F3- 8 167.0114 0.03
185.022 C9H4F3O- 11 185.022 -0.12
187.0174 C9H3F4- 14 187.0176 -1.24
188.0129 C8H2F4N- 16 188.0129 0.01
194.0223 F2H15IN- 15 194.0223 -0.1
205.0282 C9H5F4O- 15 205.0282 -0.17
212.033 C10H5F3NO- 19 212.0329 0.54
214.0285 F3H16IN- 20 214.0285 0.04
271.9217 C8H3INO2- 13 271.9214 1.01
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
50.0035 27614.7 9
63.9624 282084.1 101
68.9958 45620.8 16
73.0083 21126.2 7
74.0037 14708 5
76.0193 385032.1 138
78.9859 50385 18
79.9574 64310.4 23
92.9958 134596.9 48
93.0015 65339.2 23
97.0085 20983.5 7
98.0037 7252.3 2
100.0007 4408.5 1
100.0193 36794.3 13
116.9958 424614 153
123.0053 23619.2 8
124.0006 11120 4
124.0193 108994.9 39
126.905 2769109.2 999
130.01 7230 2
134.0036 110869.2 39
142.0099 5483.9 1
143.0114 275774.7 99
144.0255 48774.9 17
147.0051 22783 8
154.0099 476460.9 171
158.0048 9790.7 3
167.0114 116563.2 42
185.022 16591 5
187.0174 22550.3 8
188.0129 16730.3 6
194.0223 2052713.5 740
205.0282 35510 12
212.033 19761.7 7
214.0285 144500.1 52
271.9217 20189.4 7
//
