ACCESSION: MSBNK-CASMI_2016-SM850301
RECORD_TITLE: Sulfamethazine; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8503
CH$NAME: Sulfamethazine
CH$NAME: 4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H14N4O2S
CH$EXACT_MASS: 278.08375
CH$SMILES: Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1
CH$IUPAC: InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)
CH$LINK: CAS
57-68-1
CH$LINK: CHEBI
102265
CH$LINK: KEGG
D02436
CH$LINK: PUBCHEM
CID:5327
CH$LINK: INCHIKEY
ASWVTGNCAZCNNR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
5136
CH$LINK: COMPTOX
DTXSID6021290
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.832 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 279.0908
MS$FOCUSED_ION: PRECURSOR_M/Z 279.091
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0kdi-2690000000-d311ca6b0cea5c0bc915
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
54.0341 C3H4N+ 1 54.0338 4.79
65.0387 C5H5+ 1 65.0386 1.21
68.0495 C4H6N+ 1 68.0495 0.71
78.0338 C5H4N+ 1 78.0338 -0.52
79.0179 C5H3O+ 1 79.0178 0.15
80.0494 C5H6N+ 1 80.0495 -0.57
81.0447 C4H5N2+ 1 81.0447 -0.03
82.0651 C5H8N+ 1 82.0651 -0.32
92.0494 C6H6N+ 1 92.0495 -0.41
93.0573 C6H7N+ 1 93.0573 -0.25
94.0651 C6H8N+ 1 94.0651 -0.67
95.0603 C5H7N2+ 1 95.0604 -0.39
96.0443 C5H6NO+ 1 96.0444 -1.29
105.0447 C6H5N2+ 1 105.0447 -0.56
107.0603 C6H7N2+ 1 107.0604 -0.46
108.0444 C6H6NO+ 1 108.0444 -0.33
110.06 C6H8NO+ 1 110.06 -0.31
120.0555 C6H6N3+ 1 120.0556 -1.23
122.0712 C6H8N3+ 1 122.0713 -0.32
123.079 C6H9N3+ 1 123.0791 -0.87
124.0869 C6H10N3+ 1 124.0869 -0.3
125.0709 C6H9N2O+ 1 125.0709 -0.13
149.0233 C8H5O3+ 2 149.0233 -0.32
156.0112 C6H6NO2S+ 1 156.0114 -0.84
174.0219 C12H2N2+ 1 174.0212 3.81
186.0331 C6H8N3O2S+ 1 186.0332 -0.6
196.0869 C12H10N3+ 1 196.0869 -0.09
204.0437 C12H4N4+ 1 204.043 3.31
205.0497 C4H9N6O2S+ 1 205.0502 -2.51
213.1134 C12H13N4+ 1 213.1135 -0.42
215.1292 C12H15N4+ 1 215.1291 0.49
218.0596 C7H12N3O3S+ 1 218.0594 0.8
279.091 C12H15N4O2S+ 1 279.091 -0.01
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
54.0341 60651.4 2
65.0387 702774.7 25
68.0495 634297.9 22
78.0338 63244.4 2
79.0179 112779.9 4
80.0494 156188.2 5
81.0447 451359 16
82.0651 79269.8 2
92.0494 6501209.5 234
93.0573 266426.7 9
94.0651 239346.4 8
95.0603 928870.8 33
96.0443 67546.7 2
105.0447 60014 2
107.0603 63696.5 2
108.0444 8125339.5 293
110.06 617101.8 22
120.0555 93994 3
122.0712 1441420.1 52
123.079 272806.2 9
124.0869 12426373 448
125.0709 203636.4 7
149.0233 93988.1 3
156.0112 7999644.5 288
174.0219 266479.8 9
186.0331 1047196.6 37
196.0869 68692.8 2
204.0437 14633335 528
205.0497 67491 2
213.1134 1825904 65
215.1292 50205.5 1
218.0596 82449.7 2
279.091 27655294 999
//
