ACCESSION: MSBNK-LCSB-LU031454
RECORD_TITLE: Flubendiamide; LC-ESI-QFT; MS2; CE: 60; 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 5031
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5029
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 24657402.73438
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: splash10-002f-0920000000-8cfbc635f726b526319f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0035 C3N- 1 50.0036 -1.88
63.9625 O2S- 1 63.9624 0.19
68.9958 CF3- 1 68.9958 1.04
74.0036 C5N- 1 74.0036 0.1
76.0193 C5H2N- 1 76.0193 -0.11
78.9859 CH3O2S- 1 78.9859 0
79.9574 O3S- 1 79.9574 0.66
92.9958 C3F3- 2 92.9958 0.22
93.0016 C2H5O2S- 2 93.0016 0.2
100.0194 C7H2N- 3 100.0193 1.22
116.9958 C5F3- 3 116.9958 0.18
124.0193 C9H2N- 7 124.0193 0.53
126.905 I- 1 126.905 0.07
130.0099 C8HFN- 7 130.0099 0.13
143.0114 C7H2F3- 5 143.0114 0.26
144.0254 CH4F6N- 8 144.0253 0.34
154.0099 C10HFN- 10 154.0099 0.54
158.005 C9HFNO- 11 158.0048 1.33
167.0114 C9H2F3- 8 167.0114 0.12
174.0161 C10H2F2N- 11 174.0161 -0.05
185.022 C9H4F3O- 11 185.022 0.13
187.0176 C9H3F4- 12 187.0176 0.06
194.0223 F2H15IN- 15 194.0223 -0.1
205.0282 C9H5F4O- 15 205.0282 -0.25
212.0329 C10H5F3NO- 19 212.0329 0.11
214.0286 C10H4F4N- 20 214.0285 0.12
232.0391 C10H6F4NO- 21 232.0391 0.18
238.0121 CH15F2INO2- 25 238.0121 -0.04
271.9214 C8H3INO2- 15 271.9214 0.11
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
50.0035 4805.5 1
63.9625 197376.3 50
68.9958 12631.8 3
74.0036 4553.3 1
76.0193 109689.1 27
78.9859 57481.1 14
79.9574 59120.2 15
92.9958 30985.2 7
93.0016 43732.3 11
100.0194 8799.8 2
116.9958 129657.5 33
124.0193 8918.7 2
126.905 2720557 692
130.0099 11077.5 2
143.0114 69668.8 17
144.0254 27254.1 6
154.0099 70134.5 17
158.005 8338.4 2
167.0114 49790.4 12
174.0161 1505909.5 383
185.022 47727.1 12
187.0176 14950.2 3
194.0223 3922984.5 999
205.0282 139259.4 35
212.0329 61279.1 15
214.0286 1585237.1 403
232.0391 50053.9 12
238.0121 23479.5 5
271.9214 173838 44
//
