ACCESSION: MSBNK-LCSB-LU067055
RECORD_TITLE: Fomesafen; 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 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 4876
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4874
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 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 18766995.0127
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$SPLASH: splash10-0006-2900000000-2e841d0a79db26f19a9b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0138 C2H3O2- 1 59.0139 -0.25
  61.9706 NOS- 1 61.9706 0.12
  63.9625 O2S- 1 63.9624 0.11
  65.0032 C4HO- 2 65.0033 -1.16
  65.9986 C3NO- 2 65.9985 0.63
  69.0346 C4H5O- 2 69.0346 0.49
  72.0091 C2H2NO2- 1 72.0091 0.4
  73.0083 C6H- 1 73.0084 -0.48
  76.9703 CHO2S- 1 76.9703 0
  79.0191 C5H3O- 3 79.0189 2.12
  79.9575 O3S- 1 79.9574 2.21
  80.9652 HO3S- 1 80.9652 0.1
  81.0348 C5H5O- 3 81.0346 2.31
  85.0296 C4H5O2- 3 85.0295 1.58
  89.0033 C6HO- 3 89.0033 -0.23
  95.0138 C5H3O2- 4 95.0139 -0.49
  97.0296 C5H5O2- 4 97.0295 0.49
  101.0608 C5H9O2- 1 101.0608 0.25
  107.0139 C6H3O2- 5 107.0139 0.28
  110.0163 C9H2- 5 110.0162 0.68
  121.0085 C10H- 5 121.0084 1.18
  122.0037 ClFH6NO3- 10 122.0026 9.2
  123.0089 C6H3O3- 6 123.0088 1.2
  125.0244 C6H5O3- 6 125.0244 0.02
  130.0225 C9H3F- 7 130.0224 0.52
  134.0163 C11H2- 7 134.0162 0.89
  137.0117 C6H3NO3- 8 137.0118 -0.73
  138.9998 CH5ClF3NO- 11 139.0017 -13.88
  148.0195 C11H2N- 10 148.0193 1.41
  154.0225 C11H3F- 11 154.0224 0.29
  154.9706 C7HClFO- 8 154.9705 0.41
  158.0173 C10H3FO- 11 158.0173 -0.36
  159.0063 C7H2F3O- 13 159.0063 -0.06
  172.981 C7H3ClFO2- 11 172.9811 -0.61
  174.0286 C11H4F2- 9 174.0287 -0.07
  174.9768 C7H2ClF2O- 10 174.9768 0.03
  182.0174 C12H3FO- 13 182.0173 0.08
  193.027 C11H4F3- 10 193.0271 -0.36
  194.983 C7H3ClF3O- 16 194.983 0.07
  195.9862 C11H2NOS- 18 195.9863 -0.44
  202.0235 C12H4F2O- 13 202.0236 -0.36
  206.0221 C11H7FOS- 11 206.0207 6.7
  222.0299 C12H5F3O- 12 222.0298 0.34
  284.9936 C13H5ClF3O2- 20 284.9936 0.25
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  59.0138 60756.3 34
  61.9706 3589.9 2
  63.9625 162842.2 93
  65.0032 5581.6 3
  65.9986 12516.7 7
  69.0346 146395.7 84
  72.0091 169203.8 97
  73.0083 8313.7 4
  76.9703 2910.3 1
  79.0191 12495.6 7
  79.9575 2867.1 1
  80.9652 20767.4 11
  81.0348 3584.3 2
  85.0296 2550.5 1
  89.0033 2418.6 1
  95.0138 21668.1 12
  97.0296 88685.3 51
  101.0608 45997.7 26
  107.0139 20812.3 11
  110.0163 20183.9 11
  121.0085 3544.7 2
  122.0037 2347.4 1
  123.0089 12171.4 7
  125.0244 26700.2 15
  130.0225 4399.3 2
  134.0163 31917.4 18
  137.0117 23047.9 13
  138.9998 4033.7 2
  148.0195 3388.2 1
  154.0225 32837 18
  154.9706 15726 9
  158.0173 7549.3 4
  159.0063 88967.6 51
  172.981 6354.5 3
  174.0286 13616.1 7
  174.9768 399385.1 229
  182.0174 52162.4 30
  193.027 4336.7 2
  194.983 1736329.1 999
  195.9862 19686.6 11
  202.0235 23284.5 13
  206.0221 2522.4 1
  222.0299 140302.2 80
  284.9936 3188.5 1
//