ACCESSION: MSBNK-LCSB-LU097452
RECORD_TITLE: 4-Amino-2,5-dimethoxy-N-phenylbenzenesulfonamide; LC-ESI-QFT; MS2; CE: 30; 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 3534
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3531
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 285815.0766602
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: splash10-08fr-0293000000-edfbc8149b4a9522188a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
136.0406 C7H6NO2- 1 136.0404 1.57
152.0354 C7H6NO3- 1 152.0353 0.6
153.9968 C6H4NO2S- 1 153.9968 -0.33
167.1079 C10H15O2- 1 167.1078 0.83
195.0563 C12H7N2O- 3 195.0564 -0.62
197.0483 C12H7NO2- 1 197.0482 0.29
200.0023 C7H6NO4S- 3 200.0023 0.19
213.0669 C12H9N2O2- 1 213.067 -0.03
227.0348 C13H7O4- 1 227.035 -0.72
277.0289 C12H9N2O4S- 1 277.0289 0.02
292.0527 C13H12N2O4S- 1 292.0523 1.11
307.0757 C14H15N2O4S- 1 307.0758 -0.28
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
136.0406 9373.4 104
152.0354 4375.5 48
153.9968 6966.1 77
167.1079 6565 73
195.0563 11758.6 131
197.0483 2199.9 24
200.0023 10210.9 114
213.0669 89398.7 999
227.0348 1962.7 21
277.0289 21409.3 239
292.0527 41885.9 468
307.0757 58538.2 654
//
