ACCESSION: MSBNK-LCSB-LU097456
RECORD_TITLE: 4-Amino-2,5-dimethoxy-N-phenylbenzenesulfonamide; LC-ESI-QFT; MS2; CE: 90; 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 3519
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 271568.050293
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: splash10-03dl-4900000000-d75afa8056dcfdd50aed
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
68.0143 C3H2NO- 1 68.0142 2.08
91.043 C6H5N- 2 91.0427 2.47
92.0506 C6H6N- 2 92.0506 0.06
110.0248 C5H4NO2- 1 110.0248 0.29
116.0506 C8H6N- 2 116.0506 0.66
136.0404 C7H6NO2- 1 136.0404 0.34
144.0456 C9H6NO- 2 144.0455 0.88
168.0456 C11H6NO- 2 168.0455 0.61
185.072 C11H9N2O- 3 185.072 -0.01
186.0561 C11H8NO2- 1 186.0561 0.44
196.0406 C12H6NO2- 1 196.0404 0.83
197.0477 C12H7NO2- 1 197.0482 -2.8
213.0675 C12H9N2O2- 2 213.067 2.76
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
68.0143 8381.6 226
91.043 1752.6 47
92.0506 19632.2 529
110.0248 37016.7 999
116.0506 9542.4 257
136.0404 3318.1 89
144.0456 1888.1 50
168.0456 2987.4 80
185.072 2687 72
186.0561 3967.5 107
196.0406 2400.5 64
197.0477 2254.2 60
213.0675 3584.5 96
//
