ACCESSION: MSBNK-LCSB-LU031456
RECORD_TITLE: Flubendiamide; LC-ESI-QFT; MS2; CE: 90; 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 5006
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5005
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 30743256.42969
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: splash10-00b9-2900000000-52e57de6d932be2ef20b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0036 C3N- 1 50.0036 -0.58
63.9625 O2S- 1 63.9624 0.19
68.9958 CF3- 1 68.9958 0.27
73.0084 C6H- 1 73.0084 0.32
74.0036 C5N- 1 74.0036 0.2
76.0193 C5H2N- 2 76.0193 0.5
78.986 CH3O2S- 1 78.9859 0.67
79.9574 O3S- 1 79.9574 0.56
92.9958 C3F3- 2 92.9958 0.55
93.0011 C2H5O2S- 2 93.0016 -5.05
97.0084 C8H- 4 97.0084 0.53
98.0036 C7N- 3 98.0036 -0.55
100.0006 C4F2N- 3 100.0004 1.59
100.0194 C7H2N- 3 100.0193 1.22
116.9958 C5F3- 3 116.9958 0.31
123.0053 C7HF2- 2 123.0052 0.66
124.0004 C6F2N- 6 124.0004 -0.15
124.0193 C9H2N- 7 124.0193 0.29
126.905 I- 1 126.905 0.19
134.0037 C10N- 7 134.0036 0.51
142.0099 C9HFN- 8 142.0099 0.7
143.0114 C7H2F3- 5 143.0114 0.04
144.0254 CH4F6N- 8 144.0253 0.13
147.0051 C9HF2- 5 147.0052 -0.35
154.0099 C10HFN- 10 154.0099 0.44
167.0114 C9H2F3- 8 167.0114 0.22
174.0161 C10H2F2N- 11 174.0161 0.13
187.0176 C9H3F4- 13 187.0176 -0.43
194.0223 C10H3F3N- 14 194.0223 0.14
214.0289 C10H4F4N- 21 214.0285 1.47
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
50.0036 21449.1 8
63.9625 427092.4 165
68.9958 121763 47
73.0084 95291.6 36
74.0036 60906.5 23
76.0193 583270.5 225
78.986 34095.3 13
79.9574 70428.9 27
92.9958 242993.3 94
93.0011 41300.2 15
97.0084 83080.5 32
98.0036 33638.4 13
100.0006 6507 2
100.0194 28739 11
116.9958 589643.6 228
123.0053 77930.2 30
124.0004 23233.5 8
124.0193 201560.6 78
126.905 2580049.5 999
134.0037 543457.3 210
142.0099 4627.2 1
143.0114 343169.5 132
144.0254 49468.9 19
147.0051 47003.9 18
154.0099 952107.6 368
167.0114 97827.1 37
174.0161 1662744.4 643
187.0176 10116.7 3
194.0223 461227.6 178
214.0289 6918.9 2
//
