ACCESSION: MSBNK-LCSB-LU056156
RECORD_TITLE: Nimesulide; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 29327925.55859
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$SPLASH: splash10-03k9-9600000000-68dc941d69f81c80723e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.9625 O2S- 1 63.9624 0.05
  65.0032 C4HO- 1 65.0033 -0.69
  65.9986 C3NO- 1 65.9985 0.52
  66.0349 C4H4N- 1 66.0349 0.15
  67.019 C4H3O- 1 67.0189 0.67
  69.0346 C4H5O- 1 69.0346 0.49
  76.0193 C5H2N- 1 76.0193 0.74
  78.9859 CH3O2S- 1 78.9859 0.31
  80.0142 C4H2NO- 1 80.0142 -0.18
  91.0189 C6H3O- 1 91.0189 0.02
  92.0506 C6H6N- 1 92.0506 0.61
  93.0346 C6H5O- 1 93.0346 -0.05
  94.0298 C5H4NO- 1 94.0298 0.03
  95.0139 C5H3O2- 1 95.0139 0.31
  97.0296 C5H5O2- 1 97.0295 0.65
  116.0506 C8H6N- 1 116.0506 0.11
  118.0298 C7H4NO- 2 118.0298 -0.08
  120.0093 C6H2NO2- 2 120.0091 1.46
  121.0171 C6H3NO2- 2 121.0169 1.48
  122.0248 C6H4NO2- 2 122.0248 0.19
  128.0506 C9H6N- 1 128.0506 0.21
  140.0506 C10H6N- 1 140.0506 -0.08
  142.0662 C10H8N- 1 142.0662 -0.25
  144.0452 C9H6NO- 1 144.0455 -2.27
  146.0613 C9H8NO- 1 146.0611 1.35
  152.0228 C6H4N2O3- 1 152.0227 0.14
  152.0507 C11H6N- 1 152.0506 0.64
  153.0306 C6H5N2O3- 1 153.0306 0.16
  153.0585 C11H7N- 1 153.0584 0.95
  154.066 C11H8N- 1 154.0662 -1.41
  156.0453 C10H6NO- 1 156.0455 -1.21
  168.0459 C11H6NO- 1 168.0455 2.35
  170.0612 C11H8NO- 1 170.0611 0.2
  180.0459 C12H6NO- 1 180.0455 2.48
  181.0543 C12H7NO- 2 181.0533 5.35
  183.0455 C12H7O2- 2 183.0452 2.11
  186.0561 C11H8NO2- 2 186.0561 0.5
  196.0404 C12H6NO2- 2 196.0404 0.24
  197.0485 C12H7NO2- 2 197.0482 1.33
  198.0561 C12H8NO2- 2 198.0561 0.03
  227.0465 C12H7N2O3- 2 227.0462 1.13
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  63.9625 2882085.2 999
  65.0032 30226.7 10
  65.9986 10933 3
  66.0349 63178.9 21
  67.019 5274.1 1
  69.0346 92363 32
  76.0193 75346 26
  78.9859 646492.9 224
  80.0142 45959.5 15
  91.0189 109057.1 37
  92.0506 13381.8 4
  93.0346 54420.8 18
  94.0298 156465.8 54
  95.0139 109319.1 37
  97.0296 42139.5 14
  116.0506 232929.7 80
  118.0298 24337.1 8
  120.0093 20389.7 7
  121.0171 9852 3
  122.0248 1543574.1 535
  128.0506 49011 16
  140.0506 123858.9 42
  142.0662 882164.7 305
  144.0452 28930.7 10
  146.0613 6110.1 2
  152.0228 10327.7 3
  152.0507 12110.2 4
  153.0306 8043.5 2
  153.0585 12867.6 4
  154.066 5163.3 1
  156.0453 4004.9 1
  168.0459 18840.4 6
  170.0612 243292.3 84
  180.0459 9537.8 3
  181.0543 5088.7 1
  183.0455 4550.9 1
  186.0561 6110.2 2
  196.0404 13020.4 4
  197.0485 41674 14
  198.0561 40182.8 13
  227.0465 23689 8
//