ACCESSION: MSBNK-Athens_Univ-AU267202
RECORD_TITLE: Acetyl-sulfamethoxazole; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2672
CH$NAME: Acetyl-sulfamethoxazole
CH$NAME: Acetylsulfamethoxazole
CH$NAME: N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H13N3O4S
CH$EXACT_MASS: 295.0626769
CH$SMILES: CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC1=NOC(C)=C1
CH$IUPAC: InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15)
CH$LINK: CAS
21312-10-7
CH$LINK: CHEBI
31169
CH$LINK: KEGG
D01601
CH$LINK: PUBCHEM
CID:65280
CH$LINK: INCHIKEY
GXPIUNZCALHVBA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
58771
CH$LINK: COMPTOX
DTXSID8049044
AC$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 20 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$CHROMATOGRAPHY: RETENTION_TIME 5.239 min
AC$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 296.0692
MS$FOCUSED_ION: PRECURSOR_M/Z 296.07
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-0002-0940000000-8bb5c89947527f9c9380
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
132.0689 C2H14NO3S+ 3 132.0689 0.23
134.0591 H12N3O3S+ 5 134.0594 -2.28
135.0652 C5H11O4+ 4 135.0652 0.01
136.0743 C8H10NO+ 4 136.0757 -10.19
137.0782 C7[13]CH10NO+ 1 137.0796 -10
145.0746 C6H11NO3+ 2 145.0733 8.8
146.0699 C5H10N2O3+ 4 146.0686 9.12
147.0777 C5H11N2O3+ 3 147.0764 8.67
148.0854 C5H12N2O3+ 3 148.0842 7.84
149.0695 C5H11NO4+ 2 149.0683 8.65
150.0539 C8H8NO2+ 3 150.055 -7.01
150.0782 C8H10N2O+ 2 150.0788 -3.88
151.0299 C4H9NO3S+ 4 151.0298 0.71
151.0562 C7[13]CH8NO2+ 1 151.0589 -17.86
152.0697 H14N3O4S+ 3 152.07 -1.58
156.0096 C6H6NO2S+ 3 156.0114 -11.25
158.008 C6H6NO2[34]S+ 1 158.0077 1.63
160.0854 C6H12N2O3+ 3 160.0842 7.2
161.0007 C4H5N2O3S+ 4 161.0015 -5.2
161.0889 C5[13]CH12N2O3+ 1 161.0881 4.69
162.065 C8H8N3O+ 4 162.0662 -7.4
172.0853 C7H12N2O3+ 3 172.0842 6.01
174.0227 C6H8NO3S+ 4 174.0219 4.57
176.0265 C8H6N3S+ 4 176.0277 -6.67
177.0096 C5H7NO4S+ 4 177.009 2.98
188.0802 C7H12N2O4+ 3 188.0792 5.49
189.0867 C7H13N2O4+ 3 189.087 -1.44
190.0955 C10H12N3O+ 3 190.0975 -10.49
191.0782 C11H13NS+ 2 191.0763 9.99
191.0991 C9[13]CH12N3O+ 1 191.1014 -12.14
193.042 C9H9N2OS+ 3 193.043 -5.46
194.0373 C8H8N3OS+ 4 194.0383 -4.9
195.0194 C11H3N2O2+ 2 195.0189 2.49
195.0404 C7[13]CH8N3OS+ 1 195.0422 -9.22
196.0316 C8H8N3O[34]S+ 1 196.0346 -15.41
198.0205 C8H8NO3S+ 3 198.0219 -7.29
199.0234 C7[13]CH8NO3S+ 1 199.0258 -12.38
200.0176 C8H8NO3[34]S+ 1 200.0183 -3.3
201.0628 C12H11NS+ 3 201.0607 10.68
202.0973 C11H12N3O+ 2 202.0975 -0.76
203.0769 C12H13NS+ 3 203.0763 2.84
214.0957 C9H14N2O4+ 2 214.0948 4.4
215.0954 C8H13N3O4+ 1 215.0901 24.68
216.031 C8H10NO4S+ 3 216.0325 -7.11
216.0876 C12H12N2O2+ 1 216.0893 -7.96
218.0374 C10H8N3OS+ 4 218.0383 -4.03
230.0912 C12H12N3O2+ 1 230.0924 -5.28
231.0958 C11[13]CH12N3O2+ 1 231.0963 -1.99
232.1087 C12H14N3O2+ 1 232.1081 2.77
236.0466 C10H10N3O2S+ 2 236.0488 -9.29
237.0482 C9[13]CH10N3O2S+ 1 237.0527 -18.92
237.0535 C9[13]CH10N3O2S+ 1 237.0527 3.28
238.0444 C10H10N2O3S+ 1 238.0407 15.59
254.0592 C10H12N3O3S+ 2 254.0594 -0.75
278.0582 C12H12N3O3S+ 1 278.0594 -4.35
296.0694 C12H14N3O4S+ 1 296.07 -1.91
297.0725 C11[13]CH14N3O4S+ 1 297.0739 -4.52
298.0704 C12H14N3O4[34]S+ 1 298.0663 13.65
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
132.0689 300 6
134.0591 18556 402
135.0652 2960 64
136.0743 14276 309
137.0782 1420 30
145.0746 364 7
146.0699 4096 88
147.0777 2232 48
148.0854 1604 34
149.0695 520 11
150.0539 4084 88
150.0782 336 7
151.0299 412 8
151.0562 344 7
152.0697 2024 43
156.0096 3664 79
158.008 300 6
160.0854 5296 114
161.0007 1428 30
161.0889 400 8
162.065 4556 98
172.0853 372 8
174.0227 1092 23
176.0265 1212 26
177.0096 360 7
188.0802 18992 411
189.0867 4684 101
190.0955 7784 168
191.0782 440 9
191.0991 1232 26
193.042 304 6
194.0373 8824 191
195.0194 384 8
195.0404 1012 21
196.0316 544 11
198.0205 42744 926
199.0234 5040 109
200.0176 1860 40
201.0628 484 10
202.0973 1040 22
203.0769 352 7
214.0957 1308 28
215.0954 328 7
216.031 660 14
216.0876 860 18
218.0374 840 18
230.0912 2900 62
231.0958 528 11
232.1087 1720 37
236.0466 5416 117
237.0482 396 8
237.0535 404 8
238.0444 344 7
254.0592 1044 22
278.0582 616 13
296.0694 46112 999
297.0725 6196 134
298.0704 2192 47
//
