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MassBank Record: MSBNK-LCSB-LU047701

2-(Phenylsulfonyl)aniline; LC-ESI-QFT; MS2; CE: 15; R=17500; [M+H]+

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

ACCESSION: MSBNK-LCSB-LU047701
RECORD_TITLE: 2-(Phenylsulfonyl)aniline; LC-ESI-QFT; MS2; CE: 15; 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 8013
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8010
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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 5882612.5
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$SPLASH: splash10-001i-2190000000-15035d1dea586532dbbc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0417 C5H5N+ 1 79.0417 0.21
  92.0495 C6H6N+ 1 92.0495 -0.26
  93.0573 C6H7N+ 1 93.0573 0.09
  97.0521 C5H7NO+ 1 97.0522 -1
  106.0288 C6H4NO+ 1 106.0287 0.35
  108.0444 C6H6NO+ 1 108.0444 -0.36
  110.06 C6H8NO+ 1 110.06 -0.56
  156.0113 C6H6NO2S+ 1 156.0114 -0.3
  234.0584 C12H12NO2S+ 1 234.0583 0.34
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  79.0417 3844.6 4
  92.0495 139064.1 170
  93.0573 51264.3 62
  97.0521 4922.1 6
  106.0288 2615.4 3
  108.0444 72459.9 88
  110.06 2528.6 3
  156.0113 50651.4 62
  234.0584 814434.9 999
//

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