ACCESSION: MSBNK-LCSB-LU067054
RECORD_TITLE: Fomesafen; 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 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 4841
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4840
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 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$CHROMATOGRAPHY: RETENTION_TIME 17.863 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 20414323.09961
MS$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$SPLASH: splash10-0006-2910000000-8df2baa04c14a525bdb4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.0138 C2H3O2- 1 59.0139 -0.38
61.9704 NOS- 1 61.9706 -2.65
63.9625 O2S- 1 63.9624 0.05
65.0033 C4HO- 2 65.0033 -0.45
65.9986 C3NO- 2 65.9985 0.4
69.0346 C4H5O- 2 69.0346 0.27
72.0091 C2H2NO2- 1 72.0091 0.3
75.9863 CH2NOS- 1 75.9863 0.17
79.0189 C5H3O- 3 79.0189 -0.2
80.9653 HO3S- 1 80.9652 1.04
81.0346 C5H5O- 3 81.0346 0.33
85.0268 C2H4F3- 1 85.0271 -2.6
85.0294 C4H5O2- 3 85.0295 -1.21
93.9971 CH4NO2S- 2 93.9968 2.48
95.0138 C5H3O2- 4 95.0139 -0.41
97.0295 C5H5O2- 4 97.0295 0.41
101.0608 C5H9O2- 1 101.0608 0.1
107.0138 C6H3O2- 4 107.0139 -0.5
110.016 C9H2- 4 110.0162 -1.67
119.976 C2H2NO3S- 2 119.9761 -0.94
123.0089 C6H3O3- 6 123.0088 1.01
125.0244 C6H5O3- 6 125.0244 -0.1
130.0224 C9H3F- 7 130.0224 -0.18
133.017 C7H3NO2- 7 133.0169 0.23
137.0118 C6H3NO3- 8 137.0118 -0.28
148.0191 C11H2N- 10 148.0193 -0.86
158.0172 C10H3FO- 9 158.0173 -1.14
159.0063 C7H2F3O- 13 159.0063 -0.44
172.9812 C7H3ClFO2- 11 172.9811 0.27
174.0286 C11H4F2- 9 174.0287 -0.34
174.9768 C7H2ClF2O- 10 174.9768 -0.05
182.0173 C12H3FO- 13 182.0173 -0.17
194.983 C7H3ClF3O- 16 194.983 -0.17
195.9862 C11H2NOS- 18 195.9863 -0.44
198.0297 C10H5F3O- 10 198.0298 -0.54
202.0238 C12H4F2O- 11 202.0236 1.15
206.022 C11H7FOS- 13 206.0207 6.04
209.022 C11H4F3O- 13 209.022 0.36
210.0175 C4H8ClF3NO3- 16 210.015 11.92
222.0298 C12H5F3O- 11 222.0298 0.07
238.0246 C12H5F3O2- 14 238.0247 -0.34
240.0402 C12H7F3O2- 7 240.0404 -0.52
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
59.0138 119813.4 42
61.9704 2906 1
63.9625 123252.5 43
65.0033 3799.5 1
65.9986 8140 2
69.0346 91935 32
72.0091 336959.2 119
75.9863 8365.2 2
79.0189 15025.3 5
80.9653 21872.8 7
81.0346 5335.2 1
85.0268 2949.9 1
85.0294 11275.9 3
93.9971 2850.4 1
95.0138 16624.7 5
97.0295 62194.3 21
101.0608 129434.2 45
107.0138 41765.8 14
110.016 3563 1
119.976 10317.3 3
123.0089 14815.3 5
125.0244 66237.9 23
130.0224 3344.6 1
133.017 4566 1
137.0118 135363.7 47
148.0191 3248.1 1
158.0172 6456.8 2
159.0063 31726 11
172.9812 5335.9 1
174.0286 6381.7 2
174.9768 208457.5 73
182.0173 14804.8 5
194.983 2826826.8 999
195.9862 30331.4 10
198.0297 68164.5 24
202.0238 23480.1 8
206.022 6333.5 2
209.022 10530.9 3
210.0175 3190.8 1
222.0298 583318.4 206
238.0246 3720 1
240.0402 7911.7 2
//
