MassBank MassBank Search Contents Download

MassBank Record: MSBNK-LCSB-LU047703

2-(Phenylsulfonyl)aniline; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-LCSB-LU047703
RECORD_TITLE: 2-(Phenylsulfonyl)aniline; 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 477
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 8002
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7999
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: 2-(Phenylsulfonyl)aniline
CH$NAME: 2-(benzenesulfonyl)aniline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H11NO2S
CH$EXACT_MASS: 233.0510
CH$SMILES: NC1=CC=CC=C1S(=O)(=O)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C12H11NO2S/c13-11-8-4-5-9-12(11)16(14,15)10-6-2-1-3-7-10/h1-9H,13H2
CH$LINK: CAS 462-94-2
CH$LINK: PUBCHEM CID:77956
CH$LINK: INCHIKEY JBCUKQQIWSWEOK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 70346

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
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 15.284 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 234.0583
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4932706.375
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$SPLASH: splash10-0006-9200000000-3182d59df54362642466
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.87
  65.0386 C5H5+ 1 65.0386 0.1
  68.0494 C4H6N+ 1 68.0495 -0.48
  79.0417 C5H5N+ 1 79.0417 0.89
  80.0495 C5H6N+ 1 80.0495 0.17
  91.0543 C7H7+ 1 91.0542 0.6
  92.0495 C6H6N+ 1 92.0495 0.23
  93.0573 C6H7N+ 1 93.0573 0.5
  95.0492 C6H7O+ 1 95.0491 0.83
  97.0522 C5H7NO+ 1 97.0522 0.1
  106.0289 C6H4NO+ 1 106.0287 1.79
  108.0444 C6H6NO+ 1 108.0444 0.14
  110.0602 C6H8NO+ 1 110.06 1.24
  156.0114 C6H6NO2S+ 1 156.0114 -0.1
  188.054 C11H10NS+ 1 188.0528 6.08
  206.0646 C11H12NOS+ 1 206.0634 5.56
  234.0593 C12H12NO2S+ 1 234.0583 4.18
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  53.0386 1891.5 2
  65.0386 34764.9 43
  68.0494 1751.7 2
  79.0417 5508.7 6
  80.0495 18784.2 23
  91.0543 40476 50
  92.0495 803426.1 999
  93.0573 230876.6 287
  95.0492 6172.6 7
  97.0522 5958.9 7
  106.0289 3660.7 4
  108.0444 282353.9 351
  110.0602 9985.2 12
  156.0114 6841.2 8
  188.054 27195.2 33
  206.0646 60719.1 75
  234.0593 14085.5 17
//

Imprint Feedback
system version 2.2.4

Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium

Responsible: Hannes Bohring

Funded by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under the National Research Data Infrastructure – NFDI4Chem – Projektnummer 441958208.

de.NBI logo
EAWAG logo
fnr logo
IPB logo
NORMAN logo
UFZ logo
LCSB logo
HBM4EU logo
nfdi4chem logo