ACCESSION: MSBNK-LCSB-LU056154
RECORD_TITLE: Nimesulide; 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 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 4395
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4394
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 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 23943770.48633
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: splash10-00b9-5930000000-3982a65fc0f6679e91bd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.9624 O2S- 1 63.9624 -0.42
65.9986 C3NO- 1 65.9985 0.28
66.0349 C4H4N- 1 66.0349 -0.31
69.0346 C4H5O- 1 69.0346 -0.28
76.0192 C5H2N- 1 76.0193 -0.37
78.9859 CH3O2S- 1 78.9859 -0.27
80.0142 C4H2NO- 1 80.0142 -0.37
91.0189 C6H3O- 1 91.0189 -0.23
92.0505 C6H6N- 1 92.0506 -0.63
93.0344 C6H5O- 1 93.0346 -1.77
94.0298 C5H4NO- 1 94.0298 -0.22
95.0138 C5H3O2- 1 95.0139 -0.49
96.0216 C5H4O2- 1 96.0217 -0.63
97.0295 C5H5O2- 1 97.0295 0.25
111.009 C5H3O3- 1 111.0088 1.86
116.0504 C8H6N- 1 116.0506 -1.47
118.0298 C7H4NO- 2 118.0298 0.05
120.0089 C6H2NO2- 2 120.0091 -1.91
121.0169 C6H3NO2- 2 121.0169 -0.09
122.0247 C6H4NO2- 2 122.0248 -0.37
128.0116 C5H4O4- 1 128.0115 0.35
128.0507 C9H6N- 1 128.0506 0.92
130.0659 C9H8N- 1 130.0662 -2.55
136.0041 C6H2NO3- 1 136.004 0.81
136.0404 C7H6NO2- 1 136.0404 -0.15
140.0506 C10H6N- 1 140.0506 0.35
142.0661 C10H8N- 1 142.0662 -0.58
144.0455 C9H6NO- 1 144.0455 0.06
146.0611 C9H8NO- 1 146.0611 -0.53
152.0227 C6H4N2O3- 1 152.0227 -0.26
153.0304 C6H5N2O3- 1 153.0306 -0.84
153.0585 C11H7N- 1 153.0584 0.55
154.0663 C11H8N- 1 154.0662 0.37
156.0455 C10H6NO- 1 156.0455 -0.03
156.058 C11H8O- 1 156.0581 -0.15
168.0455 C11H6NO- 1 168.0455 0.17
169.0533 C11H7NO- 1 169.0533 -0.35
170.0611 C11H8NO- 1 170.0611 -0.24
172.0767 C11H10NO- 1 172.0768 -0.47
180.0454 C12H6NO- 2 180.0455 -0.4
181.0532 C12H7NO- 2 181.0533 -0.8
182.061 C12H8NO- 2 182.0611 -1.03
183.0451 C12H7O2- 2 183.0452 -0.22
183.0568 C11H7N2O- 1 183.0564 2.09
186.056 C11H8NO2- 2 186.0561 -0.23
196.041 C12H6NO2- 2 196.0404 2.96
197.0482 C12H7NO2- 2 197.0482 -0.22
198.056 C12H8NO2- 2 198.0561 -0.51
199.0638 C12H9NO2- 2 199.0639 -0.57
211.0512 C12H7N2O2- 2 211.0513 -0.51
227.0462 C12H7N2O3- 2 227.0462 -0.01
228.054 C12H8N2O3- 1 228.054 -0.27
229.0617 C12H9N2O3- 1 229.0619 -0.72
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
63.9624 1670585.2 712
65.9986 8223.7 3
66.0349 5227.4 2
69.0346 122252 52
76.0192 61014.7 26
78.9859 1943211.9 829
80.0142 6598 2
91.0189 16060.1 6
92.0505 16427.4 7
93.0344 32395.2 13
94.0298 31625.7 13
95.0138 65800.8 28
96.0216 10765.6 4
97.0295 77559.9 33
111.009 28724.9 12
116.0504 21850.1 9
118.0298 24802.9 10
120.0089 20046.8 8
121.0169 44309.7 18
122.0247 2340906.2 999
128.0116 17208.8 7
128.0507 17063.4 7
130.0659 8410.7 3
136.0041 5410.7 2
136.0404 14083.6 6
140.0506 12585.9 5
142.0661 951771.8 406
144.0455 12350.6 5
146.0611 4619.7 1
152.0227 95375.4 40
153.0304 13145.6 5
153.0585 19054.9 8
154.0663 37881.6 16
156.0455 15220 6
156.058 15011.3 6
168.0455 24091.6 10
169.0533 16446.2 7
170.0611 771949.6 329
172.0767 15030.4 6
180.0454 8581.5 3
181.0532 17657 7
182.061 43463.8 18
183.0451 6561 2
183.0568 4370 1
186.056 51534.3 21
196.041 4821.4 2
197.0482 127457.5 54
198.056 1334202.9 569
199.0638 304296.6 129
211.0512 31624.9 13
227.0462 551990.3 235
228.054 180039.9 76
229.0617 1561365.5 666
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