ACCESSION: MSBNK-LCSB-LU085703
RECORD_TITLE: Dapsone; LC-ESI-QFT; MS2; CE: 45; 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 857
COMMENT: DATASET 20200303_ENTACT_RP_MIX501
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 5725
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5723
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Dapsone
CH$NAME: 4-(4-aminophenyl)sulfonylaniline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H12N2O2S
CH$EXACT_MASS: 248.0619
CH$SMILES: NC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(N)C=C1
CH$IUPAC: InChI=1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2
CH$LINK: CAS
80-08-0
CH$LINK: CHEBI
4325
CH$LINK: KEGG
C07666
CH$LINK: PUBCHEM
CID:2955
CH$LINK: INCHIKEY
MQJKPEGWNLWLTK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2849
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45
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$CHROMATOGRAPHY: RETENTION_TIME 10.889 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 249.0692
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5566744.65625
MS$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$SPLASH: splash10-0a4i-4900000000-2713892dfbda36302d61
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 1.1
53.0386 C4H5+ 1 53.0386 0
54.0338 C3H4N+ 1 54.0338 -1.13
55.0179 C3H3O+ 1 55.0178 0.2
61.0107 C2H5S+ 1 61.0106 1.11
65.0385 C5H5+ 1 65.0386 -0.52
67.0178 C4H3O+ 1 67.0178 -0.36
67.0416 C4H5N+ 1 67.0417 -0.45
68.0494 C4H6N+ 1 68.0495 -0.59
69.0335 C4H5O+ 1 69.0335 -0.53
70.0286 C3H4NO+ 1 70.0287 -1.6
78.0338 C5H4N+ 1 78.0338 0.17
79.0178 C5H3O+ 1 79.0178 -0.08
80.0494 C5H6N+ 1 80.0495 -0.82
81.0335 C5H5O+ 1 81.0335 -0.32
82.0287 C4H4NO+ 1 82.0287 -0.35
92.0495 C6H6N+ 1 92.0495 -0.21
93.0573 C6H7N+ 1 93.0573 0.14
95.0365 C5H5NO+ 1 95.0366 -0.37
96.0444 C5H6NO+ 1 96.0444 -0.32
107.0366 C6H5NO+ 1 107.0366 0.11
108.0443 C6H6NO+ 1 108.0444 -0.41
109.0521 C6H7NO+ 1 109.0522 -1.48
110.06 C6H8NO+ 1 110.06 -0.25
120.0556 C8H8O+ 1 120.057 -11.44
140.0167 C6H6NOS+ 1 140.0165 2.01
156.0113 C6H6NO2S+ 1 156.0114 -0.29
161.0959 C11H13O+ 1 161.0961 -1.11
249.0692 C12H13N2O2S+ 1 249.0692 -0.25
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
53.0022 10923.6 3
53.0386 28986.3 8
54.0338 23993 6
55.0179 27128.5 7
61.0107 4094.2 1
65.0385 163934 46
67.0178 7384.6 2
67.0416 6351.7 1
68.0494 534783 152
69.0335 41771.6 11
70.0286 4679.4 1
78.0338 65913 18
79.0178 88578.4 25
80.0494 34632.9 9
81.0335 4287.8 1
82.0287 17273.7 4
92.0495 1368118.5 390
93.0573 516091.3 147
95.0365 15516.1 4
96.0444 82173.2 23
107.0366 3546 1
108.0443 3497786 999
109.0521 5845 1
110.06 429690.2 122
120.0556 79609.4 22
140.0167 10685.7 3
156.0113 1648899 470
161.0959 3699.7 1
249.0692 31763.4 9
//
