ACCESSION: MSBNK-LCSB-LU067052
RECORD_TITLE: Fomesafen; LC-ESI-QFT; MS2; CE: 30; 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 4866
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4861
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 30
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$FOCUSED_ION: PRECURSOR_INTENSITY 18989299.61914
MS$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$SPLASH: splash10-00rf-4902100000-5093a5c96396bac94987
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.0138 C2H3O2- 1 59.0139 -0.31
61.9706 NOS- 1 61.9706 -0.49
63.9624 O2S- 1 63.9624 -0.84
65.9985 C3NO- 2 65.9985 -0.64
69.0347 C4H5O- 2 69.0346 1.04
72.0091 C2H2NO2- 1 72.0091 0.19
75.9863 CH2NOS- 1 75.9863 -0.03
76.9704 CHO2S- 1 76.9703 1.58
80.9652 HO3S- 1 80.9652 0.57
85.0295 C4H5O2- 3 85.0295 0.41
93.997 CH4NO2S- 1 93.9968 1.43
95.0139 C5H3O2- 4 95.0139 0.15
101.0608 C5H9O2- 1 101.0608 -0.13
107.0137 C6H3O2- 4 107.0139 -1.36
111.0088 C5H3O3- 5 111.0088 0.55
119.9761 C2H2NO3S- 2 119.9761 -0.17
122.0009 CH5F3OS- 6 122.0019 -7.6
123.0088 C6H3O3- 6 123.0088 0.15
125.0244 C6H5O3- 6 125.0244 -0.53
137.0118 C6H3NO3- 8 137.0118 -0.28
138.0198 C6H4NO3- 6 138.0197 1.18
139.0036 CH5ClF3NO- 9 139.0017 13.78
141.0709 C11H9- 1 141.071 -0.73
194.983 C7H3ClF3O- 16 194.983 -0.25
198.0298 C10H5F3O- 11 198.0298 -0.15
200.0091 C9H3F3O2- 18 200.0091 0.23
209.0218 C11H4F3O- 13 209.022 -0.59
210.0174 C4H8ClF3NO3- 15 210.015 11.34
213.017 C10H4F3O2- 14 213.0169 0.66
218.9828 C9H3ClF3O- 20 218.983 -0.98
222.0298 C12H5F3O- 12 222.0298 -0.14
225.0171 C11H4F3O2- 16 225.0169 1.02
226.0245 C11H5F3O2- 13 226.0247 -0.87
235.0252 C12H4F3NO- 15 235.025 0.77
238.0249 C12H5F3O2- 15 238.0247 0.81
240.0404 C12H7F3O2- 8 240.0404 0.18
244.9985 C11H5ClF3O- 21 244.9987 -0.6
253.012 C12H4F3O3- 18 253.0118 0.61
258.0061 C6H8ClFN2O6- 21 258.006 0.21
263.0198 C13H4F3NO2- 14 263.02 -0.63
269.994 C12H4ClF3NO- 21 269.9939 0.28
286.0014 C13H6ClF3O2- 18 286.0014 0.09
315.9992 C13H6ClF3NO3- 11 315.9994 -0.51
436.9825 C15H9ClF3N2O6S- 1 436.9827 -0.47
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
59.0138 128878 72
61.9706 3292.4 1
63.9624 40282.8 22
65.9985 16366.7 9
69.0347 3838.3 2
72.0091 1169696.6 657
75.9863 88706.2 49
76.9704 4923 2
80.9652 30504.2 17
85.0295 41873.3 23
93.997 3598.9 2
95.0139 140036.8 78
101.0608 111047.5 62
107.0137 3752 2
111.0088 31878.7 17
119.9761 617259.1 346
122.0009 224906.8 126
123.0088 61806.3 34
125.0244 4505.9 2
137.0118 300581.7 168
138.0198 2747 1
139.0036 22768.8 12
141.0709 10639.8 5
194.983 1778494.1 999
198.0298 271403.2 152
200.0091 10392.6 5
209.0218 32095.5 18
210.0174 16450.9 9
213.017 10152 5
218.9828 4738.8 2
222.0298 52143.4 29
225.0171 17341 9
226.0245 27713.1 15
235.0252 4973.9 2
238.0249 17823.9 10
240.0404 23564.5 13
244.9985 8523.7 4
253.012 11811.3 6
258.0061 15323.1 8
263.0198 15621.4 8
269.994 10500.9 5
286.0014 96377 54
315.9992 999538.9 561
436.9825 630542.8 354
//
