ACCESSION: MSBNK-LCSB-LU067053
RECORD_TITLE: Fomesafen; LC-ESI-QFT; MS2; CE: 45; 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 670
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4864
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4860
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Fomesafen
CH$NAME: 5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-methylsulfonyl-2-nitrobenzamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H10ClF3N2O6S
CH$EXACT_MASS: 437.9900
CH$SMILES: CS(=O)(=O)NC(=O)C1=CC(OC2=CC=C(C=C2Cl)C(F)(F)F)=CC=C1[N+]([O-])=O
CH$IUPAC: InChI=1S/C15H10ClF3N2O6S/c1-28(25,26)20-14(22)10-7-9(3-4-12(10)21(23)24)27-13-5-2-8(6-11(13)16)15(17,18)19/h2-7H,1H3,(H,20,22)
CH$LINK: CAS
1165-39-5
CH$LINK: CHEBI
81925
CH$LINK: KEGG
C18736
CH$LINK: PUBCHEM
CID:51556
CH$LINK: INCHIKEY
BGZZWXTVIYUUEY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
46694
AC$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 45
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$CHROMATOGRAPHY: RETENTION_TIME 17.863 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 227.999
MS$FOCUSED_ION: PRECURSOR_M/Z 436.9827
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 18986630.08008
MS$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$SPLASH: splash10-0006-2910000000-e7e868507e1bcbeb9d09
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.0138 C2H3O2- 1 59.0139 -0.38
61.9707 NOS- 1 61.9706 1.6
63.9624 O2S- 1 63.9624 -0.3
65.0034 C4HO- 2 65.0033 1.31
65.9986 C3NO- 2 65.9985 0.28
69.0346 C4H5O- 2 69.0346 0.38
72.0091 C2H2NO2- 1 72.0091 0.3
75.9863 CH2NOS- 1 75.9863 0.57
79.0189 C5H3O- 3 79.0189 -0.01
80.9652 HO3S- 1 80.9652 0.1
81.0345 C5H5O- 3 81.0346 -0.52
85.0295 C4H5O2- 3 85.0295 -0.13
95.0139 C5H3O2- 4 95.0139 0.07
97.0296 C5H5O2- 4 97.0295 0.57
101.0608 C5H9O2- 1 101.0608 0.17
107.0139 C6H3O2- 5 107.0139 0.49
111.0089 C5H3O3- 5 111.0088 1.52
119.9761 C2H2NO3S- 2 119.9761 -0.11
122.001 CH5F3OS- 6 122.0019 -6.73
123.0088 C6H3O3- 6 123.0088 0.58
125.0245 C6H5O3- 6 125.0244 0.33
133.0171 C7H3NO2- 7 133.0169 1.61
137.0118 C6H3NO3- 8 137.0118 -0.06
138.0196 C6H4NO3- 7 138.0197 -0.59
141.071 C11H9- 1 141.071 0.03
159.0061 C7H2F3O- 12 159.0063 -1.12
174.9768 C7H2ClF2O- 10 174.9768 -0.05
194.983 C7H3ClF3O- 17 194.983 -0.09
198.0298 C10H5F3O- 10 198.0298 -0.23
200.0088 C9H3F3O2- 17 200.0091 -1.22
202.0236 C12H4F2O- 13 202.0236 -0.06
209.0219 C11H4F3O- 13 209.022 -0.15
210.0172 C4H8ClF3NO3- 15 210.015 10.39
213.0171 C10H4F3O2- 15 213.0169 0.95
218.9829 C9H3ClF3O- 19 218.983 -0.63
222.0298 C12H5F3O- 11 222.0298 0.07
225.0171 C11H4F3O2- 15 225.0169 0.88
226.0249 C11H5F3O2- 13 226.0247 0.62
235.025 C12H4F3NO- 14 235.025 -0.27
238.0245 C12H5F3O2- 14 238.0247 -0.73
240.0404 C12H7F3O2- 8 240.0404 0.12
244.9986 C11H5ClF3O- 22 244.9987 -0.04
253.0119 C12H4F3O3- 18 253.0118 0.55
258.0062 C6H8ClFN2O6- 22 258.006 0.8
263.0199 C13H4F3NO2- 14 263.02 -0.17
269.9942 C12H4ClF3NO- 21 269.9939 1.29
284.9935 C13H5ClF3O2- 20 284.9936 -0.18
286.0014 C13H6ClF3O2- 18 286.0014 -0.01
315.999 C13H6ClF3NO3- 11 315.9994 -1.18
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
59.0138 131615.4 44
61.9707 3827.4 1
63.9624 105002.3 35
65.0034 3703.5 1
65.9986 19483.8 6
69.0346 25146.9 8
72.0091 744382.4 253
75.9863 26809.4 9
79.0189 7633.2 2
80.9652 25804.7 8
81.0345 3059.6 1
85.0295 27584.4 9
95.0139 25194 8
97.0296 18046.8 6
101.0608 133897 45
107.0139 33617.1 11
111.0089 6886.2 2
119.9761 90362 30
122.001 23595 8
123.0088 38184.6 13
125.0245 45747.4 15
133.0171 3301.9 1
137.0118 440006.8 149
138.0196 5288.4 1
141.071 5325.2 1
159.0061 4608.1 1
174.9768 31200.3 10
194.983 2933296.2 999
198.0298 423223.6 144
200.0088 15431.7 5
202.0236 3332.5 1
209.0219 51205.7 17
210.0172 13702.6 4
213.0171 4895.8 1
218.9829 5072 1
222.0298 551050.9 187
225.0171 28935.9 9
226.0249 29059.1 9
235.025 11014.2 3
238.0245 25100.8 8
240.0404 42139.9 14
244.9986 3107.4 1
253.0119 16199.3 5
258.0062 21479.4 7
263.0199 5730 1
269.9942 8010.1 2
284.9935 39331.6 13
286.0014 20643.6 7
315.999 36256.3 12
//
