MassBank Record: LU097451

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4-Amino-2,5-dimethoxy-N-phenylbenzenesulfonamide; 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: LU097451
RECORD_TITLE: 4-Amino-2,5-dimethoxy-N-phenylbenzenesulfonamide; LC-ESI-QFT; MS2; CE: 15; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
LICENSE: CC0
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
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 3552
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3549

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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 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 240436.2543945
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$SPLASH: splash10-0a4i-0019000000-8434fc167ab43768f248
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  167.1079 C10H15O2- 1 167.1078 0.83
  213.0668 C12H9N2O2- 1 213.067 -0.54
  292.0524 C13H12N2O4S- 1 292.0523 0.38
  307.0758 C14H15N2O4S- 1 307.0758 0.02
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  167.1079 2937.7 12
  213.0668 2795.1 12
  292.0524 22938.1 100
  307.0758 227297.4 999
//