ACCESSION: MSBNK-LCSB-LU047706
RECORD_TITLE: 2-(Phenylsulfonyl)aniline; 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 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 7924
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7921
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 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 3555061.03125
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$SPLASH: splash10-00kf-9000000000-c1742e0e59f24a7fe00b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0023 C3HO+ 1 53.0022 1.24
  53.0387 C4H5+ 1 53.0386 1.44
  65.0386 C5H5+ 1 65.0386 0.21
  66.0464 C5H6+ 1 66.0464 -0.08
  77.0385 C6H5+ 1 77.0386 -0.53
  80.0495 C5H6N+ 1 80.0495 0.27
  91.0543 C7H7+ 1 91.0542 0.69
  92.0495 C6H6N+ 1 92.0495 0.56
  93.0574 C6H7N+ 1 93.0573 0.99
  95.0492 C6H7O+ 1 95.0491 0.51
  104.0496 C7H6N+ 1 104.0495 0.94
  108.0445 C6H6NO+ 1 108.0444 0.77
  110.0601 C6H8NO+ 1 110.06 0.2
  188.054 C11H10NS+ 1 188.0528 6.16
  206.0646 C11H12NOS+ 1 206.0634 5.93
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  53.0023 2755.2 7
  53.0387 18308.2 49
  65.0386 366466.9 999
  66.0464 44189.7 120
  77.0385 3372.9 9
  80.0495 161363.6 439
  91.0543 42146 114
  92.0495 260813.2 710
  93.0574 265911.2 724
  95.0492 15997.5 43
  104.0496 33841.6 92
  108.0445 47387.6 129
  110.0601 16986.4 46
  188.054 9745.7 26
  206.0646 27584.1 75
//