ACCESSION: MSBNK-LCSB-LU085705
RECORD_TITLE: Dapsone; 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 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 5706
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5704
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 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$CHROMATOGRAPHY: RETENTION_TIME 10.889 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 7059756.1875
MS$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$SPLASH: splash10-05mo-9400000000-71aab662106f18d742d6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.018 C3H2N+ 1 52.0182 -3.04
53.0022 C3HO+ 1 53.0022 0.81
53.0386 C4H5+ 1 53.0386 0.8
54.0339 C3H4N+ 1 54.0338 0.85
55.0178 C3H3O+ 1 55.0178 -0.77
55.0543 C4H7+ 1 55.0542 0.88
56.0495 C3H6N+ 1 56.0495 0.12
61.0106 C2H5S+ 1 61.0106 -1.2
63.0229 C5H3+ 1 63.0229 -0.84
65.0385 C5H5+ 1 65.0386 -0.52
66.0464 C5H6+ 1 66.0464 -0.33
67.0416 C4H5N+ 1 67.0417 -1.47
68.0494 C4H6N+ 1 68.0495 -0.59
69.0335 C4H5O+ 1 69.0335 0.02
74.0963 C4H12N+ 1 74.0964 -1.32
78.0338 C5H4N+ 1 78.0338 -0.02
79.0178 C5H3O+ 1 79.0178 -0.37
80.0494 C5H6N+ 1 80.0495 -0.54
81.0336 C5H5O+ 1 81.0335 1
82.0288 C4H4NO+ 1 82.0287 0.4
83.0491 C5H7O+ 1 83.0491 -0.33
90.0338 C6H4N+ 1 90.0338 -0.76
92.0494 C6H6N+ 1 92.0495 -0.29
93.0573 C6H7N+ 1 93.0573 -0.11
95.0366 C5H5NO+ 1 95.0366 -0.05
96.0444 C5H6NO+ 1 96.0444 0.15
108.0443 C6H6NO+ 1 108.0444 -0.48
109.052 C6H7NO+ 1 109.0522 -1.69
110.06 C6H8NO+ 1 110.06 -0.39
114.9709 C3HNO2S+ 1 114.9723 -11.66
120.0556 C8H8O+ 1 120.057 -11.25
124.0215 C6H6NS+ 1 124.0215 -0.45
124.0758 C7H10NO+ 1 124.0757 0.73
140.0164 C6H6NOS+ 1 140.0165 -0.39
156.0113 C6H6NO2S+ 1 156.0114 -0.19
167.0727 C12H9N+ 1 167.073 -1.37
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
52.018 3276.9 1
53.0022 15137.3 6
53.0386 25800.7 10
54.0339 10003.7 4
55.0178 12189.8 5
55.0543 5058.1 2
56.0495 2503.3 1
61.0106 4984.3 2
63.0229 2816.8 1
65.0385 1930517.9 803
66.0464 59114.7 24
67.0416 3451.6 1
68.0494 176252.6 73
69.0335 17442.3 7
74.0963 5069.7 2
78.0338 19281.2 8
79.0178 27579.6 11
80.0494 529826.1 220
81.0336 2717.9 1
82.0288 4006 1
83.0491 9110.9 3
90.0338 2579.2 1
92.0494 2032812.6 845
93.0573 846364.2 352
95.0366 6300.6 2
96.0444 28748.9 11
108.0443 2401119.5 999
109.052 11676.6 4
110.06 631587.6 262
114.9709 3130.9 1
120.0556 32994.1 13
124.0215 8499 3
124.0758 8697.9 3
140.0164 9842.4 4
156.0113 16391.8 6
167.0727 2514.3 1
//
