ACCESSION: MSBNK-LCSB-LU056155
RECORD_TITLE: Nimesulide; 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 561
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 4430
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4429
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Nimesulide
CH$NAME: N-(4-nitro-2-phenoxyphenyl)methanesulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H12N2O5S
CH$EXACT_MASS: 308.0467
CH$SMILES: CS(=O)(=O)NC1=CC=C(C=C1OC1=CC=CC=C1)[N+]([O-])=O
CH$IUPAC: InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3
CH$LINK: CAS
51803-78-2
CH$LINK: CHEBI
44445
CH$LINK: PUBCHEM
CID:4495
CH$LINK: INCHIKEY
HYWYRSMBCFDLJT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4339
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 16.701 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 429.0536
MS$FOCUSED_ION: PRECURSOR_M/Z 307.0394
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 26544523.42188
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: splash10-0229-7900000000-4524a34eaaae4416d383
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.9625 O2S- 1 63.9624 0.17
65.0033 C4HO- 1 65.0033 0.37
65.9985 C3NO- 1 65.9985 0.17
66.0349 C4H4N- 1 66.0349 -0.66
67.0189 C4H3O- 1 67.0189 -0.12
69.0346 C4H5O- 1 69.0346 0.38
76.0193 C5H2N- 1 76.0193 -0.27
78.9859 CH3O2S- 1 78.9859 0.31
80.0142 C4H2NO- 1 80.0142 0.1
91.019 C6H3O- 1 91.0189 0.19
92.0506 C6H6N- 1 92.0506 -0.05
93.0347 C6H5O- 1 93.0346 0.77
94.0299 C5H4NO- 1 94.0298 0.51
95.0139 C5H3O2- 1 95.0139 0.15
96.0216 C5H4O2- 1 96.0217 -0.47
97.0296 C5H5O2- 1 97.0295 0.57
111.0088 C5H3O3- 1 111.0088 0
116.0506 C8H6N- 1 116.0506 -0.03
118.0299 C7H4NO- 2 118.0298 0.44
120.0091 C6H2NO2- 2 120.0091 -0.06
121.017 C6H3NO2- 2 121.0169 0.85
122.0248 C6H4NO2- 2 122.0248 0.19
128.0118 C5H4O4- 1 128.0115 1.9
128.0506 C9H6N- 1 128.0506 -0.03
130.0662 C9H8N- 1 130.0662 -0.09
136.0404 C7H6NO2- 1 136.0404 -0.26
140.0506 C10H6N- 1 140.0506 0.03
142.0662 C10H8N- 1 142.0662 -0.25
144.0454 C9H6NO- 1 144.0455 -0.79
146.0612 C9H8NO- 1 146.0611 0.31
152.0227 C6H4N2O3- 1 152.0227 -0.46
152.0507 C11H6N- 1 152.0506 0.64
153.0304 C6H5N2O3- 1 153.0306 -0.84
153.0584 C11H7N- 1 153.0584 0.15
154.0664 C11H8N- 1 154.0662 0.96
156.0455 C10H6NO- 1 156.0455 -0.03
156.0577 C11H8O- 1 156.0581 -2.11
168.0454 C11H6NO- 1 168.0455 -0.65
169.0533 C11H7NO- 1 169.0533 0.19
170.0612 C11H8NO- 1 170.0611 0.2
172.0769 C11H10NO- 1 172.0768 0.59
180.0457 C12H6NO- 1 180.0455 1.12
181.0535 C12H7NO- 1 181.0533 1.05
182.0611 C12H8NO- 2 182.0611 -0.02
183.0453 C12H7O2- 2 183.0452 0.69
186.0559 C11H8NO2- 2 186.0561 -0.56
196.041 C12H6NO2- 2 196.0404 2.8
197.0482 C12H7NO2- 2 197.0482 0.09
198.056 C12H8NO2- 2 198.0561 -0.12
199.0638 C12H9NO2- 2 199.0639 -0.41
211.0512 C12H7N2O2- 2 211.0513 -0.44
227.0463 C12H7N2O3- 2 227.0462 0.53
228.0546 C12H8N2O3- 1 228.054 2.34
229.0618 C12H9N2O3- 1 229.0619 -0.39
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
63.9625 2331316.8 994
65.0033 9028 3
65.9985 11432.9 4
66.0349 24755.4 10
67.0189 5216.7 2
69.0346 147598.2 62
76.0193 82020.6 34
78.9859 1189387.4 507
80.0142 24953.9 10
91.019 69033.5 29
92.0506 15146.7 6
93.0347 51098.4 21
94.0299 86295.7 36
95.0139 91234.5 38
96.0216 5017.7 2
97.0296 94314.2 40
111.0088 8808.8 3
116.0506 93156.3 39
118.0299 35906.9 15
120.0091 16980.3 7
121.017 16190.2 6
122.0248 2342071.8 999
128.0118 4497.8 1
128.0506 39565.3 16
130.0662 9690.1 4
136.0404 6701.3 2
140.0506 50598.4 21
142.0662 1260467.2 537
144.0454 14738.2 6
146.0612 9141.7 3
152.0227 49792.4 21
152.0507 6830.9 2
153.0304 10435.8 4
153.0584 23603.6 10
154.0664 16315.9 6
156.0455 9366.7 3
156.0577 3603 1
168.0454 17466 7
169.0533 7669.5 3
170.0612 598582.9 255
172.0769 4194.5 1
180.0457 9728.3 4
181.0535 14800.3 6
182.0611 14929.3 6
183.0453 5650 2
186.0559 27918.9 11
196.041 18158.5 7
197.0482 125879.4 53
198.056 278679.9 118
199.0638 57076.2 24
211.0512 10083.3 4
227.0463 154311.2 65
228.0546 6183.2 2
229.0618 127946.4 54
//
