ACCESSION: MSBNK-Athens_Univ-AU101702
RECORD_TITLE: Sulfamethizole; LC-ESI-QTOF; MS2; CE: Ramp 20.6-30.8 eV; R=35000; [M+H]+
DATE: 2015.07.05
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1017
CH$NAME: Sulfamethizole
CH$NAME: 4-amino-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C9H10N4O2S2
CH$EXACT_MASS: 270.0245
CH$SMILES: Cc1nnc(s1)NS(=O)(=O)c2ccc(cc2)N
CH$IUPAC: InChI=1S/C9H10N4O2S2/c1-6-11-12-9(16-6)13-17(14,15)8-4-2-7(10)3-5-8/h2-5H,10H2,1H3,(H,12,13)
CH$LINK: CAS
144-82-1
CH$LINK: KEGG
C08050
CH$LINK: PUBCHEM
CID:5328
CH$LINK: INCHIKEY
VACCAVUAMIDAGB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
5137
CH$LINK: COMPTOX
DTXSID5023615
AC$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 Ramp 20.6-30.8 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$CHROMATOGRAPHY: RETENTION_TIME 4.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 281.0719
MS$FOCUSED_ION: PRECURSOR_M/Z 271.0318
MS$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$DATA_PROCESSING: WHOLE RMassBank 1.8.1
PK$SPLASH: splash10-0a4i-1900000000-d28aaee868ff14cf276c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 -0.31
55.018 C3H3O+ 2 55.0178 3.61
58.0646 C3H8N+ 1 58.0651 -9.4
65.038 C5H5+ 1 65.0386 -8.56
68.049 C4H6N+ 1 68.0495 -7.72
78.0339 C5H4N+ 1 78.0338 1.47
79.018 C5H3O+ 3 79.0178 2.52
92.0494 C6H6N+ 2 92.0495 -0.28
96.044 C5H6NO+ 4 96.0444 -3.65
108.0451 C6H6NO+ 4 108.0444 6.38
109.0486 C4H5N4+ 2 109.0509 -21.21
110.0606 C6H8NO+ 3 110.06 5.27
111.0651 C4H7N4+ 2 111.0665 -12.9
116.0271 C3H6N3S+ 5 116.0277 -5.12
120.0554 C6H6N3+ 3 120.0556 -1.95
156.0116 C6H6NO2S+ 7 156.0114 1.18
157.0141 C7H9S2+ 6 157.014 0.45
158.0074 C9H4NS+ 5 158.0059 9.33
177.9744 C3H4N3O2S2+ 3 177.9739 2.33
271.0324 C9H11N4O2S2+ 1 271.0318 2.13
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
53.0386 484 5
55.018 488 5
58.0646 3996 44
65.038 3472 38
68.049 8616 96
78.0339 644 7
79.018 1036 11
92.0494 6132 68
96.044 628 7
108.0451 9492 106
109.0486 516 5
110.0606 5880 65
111.0651 680 7
116.0271 5860 65
120.0554 4284 48
156.0116 89092 999
157.0141 7628 85
158.0074 4396 49
177.9744 1088 12
271.0324 4668 52
//
