ACCESSION: MSBNK-LCSB-LU097455
RECORD_TITLE: 4-Amino-2,5-dimethoxy-N-phenylbenzenesulfonamide; LC-ESI-QFT; MS2; CE: 75; 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 3526
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3524
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 232945.5200195
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$SPLASH: splash10-03di-1930000000-0782f89577eb1a97eba6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.014 C3H2NO- 1 68.0142 -3.08
  91.0428 C6H5N- 2 91.0427 0.04
  92.0506 C6H6N- 2 92.0506 0.47
  110.0247 C5H4NO2- 1 110.0248 -0.13
  116.0504 C8H6N- 2 116.0506 -1.31
  136.0404 C7H6NO2- 1 136.0404 -0.22
  138.0197 C6H4NO3- 1 138.0197 0.23
  144.0457 C9H6NO- 2 144.0455 1.52
  167.0616 C11H7N2- 2 167.0615 0.75
  168.0455 C11H6NO- 2 168.0455 -0.03
  185.0722 C11H9N2O- 2 185.072 0.98
  186.056 C11H8NO2- 1 186.0561 -0.46
  195.0564 C12H7N2O- 3 195.0564 -0.07
  196.0404 C12H6NO2- 1 196.0404 -0.26
  197.0481 C12H7NO2- 1 197.0482 -0.56
  213.0669 C12H9N2O2- 1 213.067 -0.32
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  68.014 3348.3 73
  91.0428 3535.9 77
  92.0506 10830.9 237
  110.0247 45556.3 999
  116.0504 6231.1 136
  136.0404 9315.6 204
  138.0197 2599.7 57
  144.0457 2100.9 46
  167.0616 3788.6 83
  168.0455 3114.5 68
  185.0722 8330.7 182
  186.056 9439.2 206
  195.0564 4651.8 102
  196.0404 5479.9 120
  197.0481 6835.3 149
  213.0669 36793.1 806
//