ACCESSION: MSBNK-LCSB-LU047702
RECORD_TITLE: 2-(Phenylsulfonyl)aniline; LC-ESI-QFT; MS2; CE: 30; 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 8006
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8003
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 30
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$FOCUSED_ION: PRECURSOR_INTENSITY 4284494.90625
MS$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$SPLASH: splash10-0006-9330000000-96705aafbcef7baad266
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 -0.14
68.0495 C4H6N+ 1 68.0495 -0.14
79.0416 C5H5N+ 1 79.0417 -0.65
80.0493 C5H6N+ 1 80.0495 -1.83
91.0543 C7H7+ 1 91.0542 0.44
92.0495 C6H6N+ 1 92.0495 0.07
93.0573 C6H7N+ 1 93.0573 0.25
97.0522 C5H7NO+ 1 97.0522 0.18
106.0288 C6H4NO+ 1 106.0287 0.86
108.0444 C6H6NO+ 1 108.0444 -0.08
110.06 C6H8NO+ 1 110.06 -0.21
156.0114 C6H6NO2S+ 1 156.0114 -0.01
188.0525 C11H10NS+ 1 188.0528 -1.63
206.0638 C11H12NOS+ 1 206.0634 2.08
234.0585 C12H12NO2S+ 1 234.0583 0.79
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
65.0386 6910.4 16
68.0495 2225.5 5
79.0416 8956.6 20
80.0493 2517.2 5
91.0543 18935.2 43
92.0495 431159.5 999
93.0573 117086.7 271
97.0522 9295.1 21
106.0288 6095.7 14
108.0444 200775.4 465
110.06 7534.1 17
156.0114 36104.1 83
188.0525 2038.8 4
206.0638 3217.9 7
234.0585 245937.2 569
//