ACCESSION: MSBNK-LCSB-LU097454
RECORD_TITLE: 4-Amino-2,5-dimethoxy-N-phenylbenzenesulfonamide; LC-ESI-QFT; MS2; CE: 60; 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 3537
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3535
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 277703.9545898
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$SPLASH: splash10-03di-0690000000-a5536e4cadfabf2210e7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0428 C6H5N- 2 91.0427 0.46
  92.0506 C6H6N- 2 92.0506 0.39
  110.0247 C5H4NO2- 1 110.0248 -0.06
  116.0505 C8H6N- 2 116.0506 -0.26
  136.0403 C7H6NO2- 1 136.0404 -0.79
  138.0193 C6H4NO3- 1 138.0197 -2.64
  153.9961 C6H4NO2S- 1 153.9968 -4.88
  167.0613 C11H7N2- 2 167.0615 -0.8
  168.0456 C11H6NO- 2 168.0455 0.61
  185.0722 C11H9N2O- 2 185.072 0.82
  186.0559 C11H8NO2- 1 186.0561 -0.71
  195.056 C12H7N2O- 3 195.0564 -1.79
  196.0405 C12H6NO2- 1 196.0404 0.59
  197.0481 C12H7NO2- 1 197.0482 -0.71
  213.0669 C12H9N2O2- 1 213.067 -0.03
  227.0346 C13H7O4- 1 227.035 -1.59
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  91.0428 4086.9 32
  92.0506 8637.6 69
  110.0247 21108.5 169
  116.0505 2867.6 22
  136.0403 14790.4 118
  138.0193 1908.7 15
  153.9961 2111 16
  167.0613 3458.3 27
  168.0456 2648.9 21
  185.0722 7779.4 62
  186.0559 8506 68
  195.056 7995.1 64
  196.0405 3566.8 28
  197.0481 9192.9 73
  213.0669 124639.3 999
  227.0346 1948.4 15
//