ACCESSION: MSBNK-LCSB-LU085704
RECORD_TITLE: Dapsone; 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 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 5694
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5692
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 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$CHROMATOGRAPHY: RETENTION_TIME 10.889 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 5956332.96875
MS$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$SPLASH: splash10-0a4l-9800000000-3351653c0f3c6aef93a6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 -0.13
53.0386 C4H5+ 1 53.0386 0.29
54.0338 C3H4N+ 1 54.0338 0.36
55.0178 C3H3O+ 1 55.0178 -0.91
61.0107 C2H5S+ 1 61.0106 0.17
65.0385 C5H5+ 1 65.0386 -0.52
66.0464 C5H6+ 1 66.0464 -0.45
67.0177 C4H3O+ 1 67.0178 -1.84
67.0416 C4H5N+ 1 67.0417 -0.45
68.0494 C4H6N+ 1 68.0495 -0.7
69.0334 C4H5O+ 1 69.0335 -0.64
78.0338 C5H4N+ 1 78.0338 -0.22
79.0178 C5H3O+ 1 79.0178 -0.56
80.0494 C5H6N+ 1 80.0495 -0.63
81.0334 C5H5O+ 1 81.0335 -1.26
82.0288 C4H4NO+ 1 82.0287 1.33
83.0491 C5H7O+ 1 83.0491 0.03
92.0495 C6H6N+ 1 92.0495 -0.21
93.0573 C6H7N+ 1 93.0573 -0.11
95.0367 C5H5NO+ 1 95.0366 1.88
96.0444 C5H6NO+ 1 96.0444 -0.01
108.0443 C6H6NO+ 1 108.0444 -0.48
109.0521 C6H7NO+ 1 109.0522 -1.2
110.06 C6H8NO+ 1 110.06 -0.39
120.0556 C8H8O+ 1 120.057 -11.76
124.0758 C7H10NO+ 1 124.0757 0.67
140.0164 C6H6NOS+ 1 140.0165 -0.17
141.0195 C9H3NO+ 1 141.0209 -10
156.0113 C6H6NO2S+ 1 156.0114 -0.59
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
53.0022 9817 2
53.0386 22010 6
54.0338 20642.4 6
55.0178 20984.9 6
61.0107 5593.4 1
65.0385 798943.8 242
66.0464 18024.6 5
67.0177 7152.4 2
67.0416 7980.6 2
68.0494 419285.8 127
69.0334 36994.8 11
78.0338 52629.2 15
79.0178 59625.1 18
80.0494 169014.8 51
81.0334 4179.2 1
82.0288 11331.1 3
83.0491 3816.4 1
92.0495 2069035.5 628
93.0573 753522.7 228
95.0367 12567.9 3
96.0444 62923.6 19
108.0443 3288511.2 999
109.0521 12859.5 3
110.06 738396.9 224
120.0556 65636.2 19
124.0758 9642.9 2
140.0164 7608.3 2
141.0195 3936.9 1
156.0113 199390.1 60
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