ACCESSION: MSBNK-LCSB-LU056153
RECORD_TITLE: Nimesulide; LC-ESI-QFT; MS2; CE: 45; 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 4423
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4422
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 24597114.36719
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$SPLASH: splash10-004i-3490000000-6303c90b6bc0d1c12865
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.9624 O2S- 1 63.9624 -0.18
  69.0346 C4H5O- 1 69.0346 0.16
  76.0192 C5H2N- 1 76.0193 -0.57
  78.9859 CH3O2S- 1 78.9859 0.02
  92.0506 C6H6N- 1 92.0506 0.28
  95.0136 C5H3O2- 1 95.0139 -2.18
  96.0216 C5H4O2- 1 96.0217 -0.47
  97.0296 C5H5O2- 1 97.0295 0.49
  111.0087 C5H3O3- 1 111.0088 -0.89
  118.0298 C7H4NO- 2 118.0298 -0.59
  120.0091 C6H2NO2- 2 120.0091 0.19
  121.017 C6H3NO2- 2 121.0169 0.6
  122.0247 C6H4NO2- 2 122.0248 -0.06
  128.0115 C5H4O4- 1 128.0115 0
  136.0404 C7H6NO2- 1 136.0404 -0.37
  142.0662 C10H8N- 1 142.0662 -0.36
  152.0227 C6H4N2O3- 1 152.0227 -0.16
  154.0663 C11H8N- 1 154.0662 0.67
  156.058 C11H8O- 1 156.0581 -0.54
  169.053 C11H7NO- 2 169.0533 -1.98
  170.0611 C11H8NO- 1 170.0611 -0.06
  172.0773 C11H10NO- 1 172.0768 2.72
  182.061 C12H8NO- 2 182.0611 -0.53
  186.056 C11H8NO2- 2 186.0561 -0.15
  197.0483 C12H7NO2- 2 197.0482 0.56
  198.056 C12H8NO2- 2 198.0561 -0.2
  199.0638 C12H9NO2- 2 199.0639 -0.26
  211.0515 C12H7N2O2- 3 211.0513 1.08
  227.0463 C12H7N2O3- 2 227.0462 0.46
  228.0541 C12H8N2O3- 1 228.054 0.4
  229.0617 C12H9N2O3- 1 229.0619 -0.79
  261.0471 C13H11NO3S- 1 261.0465 2.17
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  63.9624 860661.6 148
  69.0346 35947.6 6
  76.0192 16223 2
  78.9859 2452599 422
  92.0506 13124.6 2
  95.0136 15820.6 2
  96.0216 9849.9 1
  97.0296 17539.3 3
  111.0087 22389 3
  118.0298 9525.9 1
  120.0091 7962.5 1
  121.017 20290.1 3
  122.0247 721780.8 124
  128.0115 12075.8 2
  136.0404 11883.6 2
  142.0662 209057.1 36
  152.0227 41197.3 7
  154.0663 21908 3
  156.058 12822.6 2
  169.053 6083.6 1
  170.0611 271844.8 46
  172.0773 7308.9 1
  182.061 31569.4 5
  186.056 15013.9 2
  197.0483 33436.4 5
  198.056 1845042.4 318
  199.0638 370332.7 63
  211.0515 42428.9 7
  227.0463 640992.6 110
  228.0541 1541231.1 265
  229.0617 5792708 999
  261.0471 6851.7 1
//