ACCESSION: MSBNK-Athens_Univ-AU100804
RECORD_TITLE: Sulfamethazine; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2015.12.06
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1008
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$EXACT_MASS: 278.0837467
CH$SMILES: CC1=CC(C)=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.1 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 279.0907
MS$FOCUSED_ION: PRECURSOR_M/Z 279.091
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3
PK$SPLASH: splash10-00di-0920000000-216c25f077b257c6979d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
108.0445 C6H6NO+ 3 108.0444 1.24
122.0702 C6H8N3+ 2 122.0713 -8.58
123.0772 C6H9N3+ 1 123.0791 -15.4
124.0862 C6H10N3+ 2 124.0869 -6.05
125.089 C5[13]CH10N3+ 1 125.0908 -14.46
134.0701 C7H8N3+ 2 134.0713 -8.47
149.0224 C6H3N3O2+ 2 149.022 2.67
154.0624 C6H8N3O2+ 3 154.0611 8.71
155.0685 C6H9N3O2+ 1 155.0689 -2.51
156.0104 C4H4N4OS+ 3 156.01 2.27
157.0126 C7HN4O+ 3 157.0145 -12.01
172.0852 C10H10N3+ 2 172.0869 -10.27
186.0324 C6H8N3O2S+ 2 186.0332 -4.3
196.0852 C12H10N3+ 1 196.0869 -8.94
197.0903 C10H15NOS+ 2 197.0869 17.15
198.0888 C11H10N4+ 1 198.09 -6.21
204.0427 C12H4N4+ 2 204.043 -1.59
205.0463 C11[13]CH4N4+ 1 205.047 -3.36
206.0375 C9H8N3OS+ 3 206.0383 -3.45
212.1036 C12H12N4+ 1 212.1056 -9.59
213.1121 C12H13N4+ 1 213.1135 -6.23
214.1152 C7H14N6O2+ 1 214.1173 -9.78
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
108.0445 924 11
122.0702 4264 53
123.0772 1764 22
124.0862 80092 999
125.089 5484 68
134.0701 572 7
149.0224 1400 17
154.0624 516 6
155.0685 500 6
156.0104 8308 103
157.0126 748 9
172.0852 452 5
186.0324 3080 38
196.0852 4172 52
197.0903 1104 13
198.0888 1892 23
204.0427 12352 154
205.0463 696 8
206.0375 608 7
212.1036 528 6
213.1121 14504 180
214.1152 2064 25
//
