ACCESSION: MSBNK-LCSB-LU097453
RECORD_TITLE: 4-Amino-2,5-dimethoxy-N-phenylbenzenesulfonamide; 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 974
COMMENT: DATASET 20200303_ENTACT_RP_MIX507
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 3517
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3515
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: 4-Amino-2,5-dimethoxy-N-phenylbenzenesulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H16N2O4S
CH$EXACT_MASS: 308.0831
CH$SMILES: COC1=CC(N)=C(OC)C=C1S(=O)(=O)NC1=CC=CC=C1
CH$IUPAC: InChI=1S/C14H16N2O4S/c1-19-12-9-14(13(20-2)8-11(12)15)21(17,18)16-10-6-4-3-5-7-10/h3-9,16H,15H2,1-2H3
CH$LINK: CAS
52298-44-9
CH$LINK: PUBCHEM
CID:104143
CH$LINK: INCHIKEY
NFYQAEPHDGXJSY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
94021
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 14.546 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 112.9856
MS$FOCUSED_ION: PRECURSOR_M/Z 307.0758
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 277566.4592285
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: splash10-03di-0290000000-56b7a08efcbb26e84438
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
92.0505 C6H6N- 2 92.0506 -0.53
136.0403 C7H6NO2- 1 136.0404 -0.56
152.0353 C7H6NO3- 1 152.0353 -0.3
153.9968 C6H4NO2S- 1 153.9968 -0.03
167.1076 C10H15O2- 1 167.1078 -1.18
195.0565 C12H7N2O- 3 195.0564 0.79
196.0407 C12H6NO2- 1 196.0404 1.76
197.0479 C12H7NO2- 1 197.0482 -1.56
200.0022 C7H6NO4S- 3 200.0023 -0.27
213.067 C12H9N2O2- 1 213.067 0.18
227.0348 C13H7O4- 1 227.035 -0.92
277.0284 C12H9N2O4S- 1 277.0289 -1.53
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
92.0505 6009.3 32
136.0403 19976.8 106
152.0353 5592.5 29
153.9968 3058.5 16
167.1076 4525.6 24
195.0565 14231.3 76
196.0407 3011.4 16
197.0479 9451.5 50
200.0022 3646.7 19
213.067 186747.5 999
227.0348 2391.5 12
277.0284 2591.8 13
//
