ACCESSION: MSBNK-Athens_Univ-AU267206
RECORD_TITLE: Acetyl-sulfamethoxazole; LC-ESI-QTOF; MS2; CE: Ramp 21.5-32.2 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 Ramp 21.5-32.2 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$CHROMATOGRAPHY: RETENTION_TIME 5.219 min
AC$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 296.0704
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$SPLASH: splash10-000t-0910000000-f6135bf770a68b622986
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.049 C3H7O+ 2 59.0491 -2.36
65.0382 C5H5+ 1 65.0386 -5.3
66.0419 H6N2O2+ 1 66.0424 -7.45
93.0341 C6H5O+ 3 93.0335 6.58
93.0571 C6H7N+ 2 93.0573 -1.78
99.0548 C4H7N2O+ 2 99.0553 -4.69
108.0449 H12O4S+ 2 108.0451 -1.95
131.0605 C8H7N2+ 4 131.0604 0.83
132.0669 C8H8N2+ 3 132.0682 -9.55
134.0594 C8H8NO+ 4 134.06 -4.5
135.0641 C7[13]CH8NO+ 1 135.0639 0.92
136.0748 C8H10NO+ 4 136.0757 -6.46
137.0781 C7[13]CH10NO+ 1 137.0796 -11.03
146.0701 C8H8N3+ 4 146.0713 -7.82
147.055 C8H7N2O+ 4 147.0553 -1.85
147.0785 C8H9N3+ 3 147.0791 -3.92
148.0856 C5H12N2O3+ 3 148.0842 9.03
149.0699 C8H9N2O+ 2 149.0709 -7.27
150.0543 C8H8NO2+ 3 150.055 -4.57
150.078 C8H10N2O+ 2 150.0788 -4.97
151.031 C4H9NO3S+ 3 151.0298 8.04
151.0577 C7[13]CH8NO2+ 1 151.0589 -7.39
152.0697 H14N3O4S+ 3 152.07 -1.68
156.0103 C9H2NO2+ 3 156.008 14.98
157.0118 C8[13]CH2NO2+ 1 157.0119 -0.87
160.0859 C9H10N3+ 3 160.0869 -6.38
161.0006 C4H5N2O3S+ 4 161.0015 -5.77
161.0718 C9H9N2O+ 3 161.0709 5.09
161.0895 C8[13]CH10N3+ 1 161.0908 -8.51
162.065 C8H8N3O+ 4 162.0662 -7.24
163.0687 C7[13]CH8N3O+ 1 163.0701 -8.45
172.0862 C10H10N3+ 4 172.0869 -4.09
174.0222 C6H8NO3S+ 4 174.0219 1.62
176.0265 C8H6N3S+ 4 176.0277 -6.84
188.0812 C10H10N3O+ 4 188.0818 -3.21
189.0877 C7H13N2O4+ 3 189.087 3.57
190.0969 C10H12N3O+ 3 190.0975 -3
191.0788 C11H13NS+ 2 191.0763 12.81
191.0999 C9[13]CH12N3O+ 1 191.1014 -8.05
194.0377 C8H8N3OS+ 4 194.0383 -2.9
195.041 C7[13]CH8N3OS+ 1 195.0422 -6.03
196.0346 C7H6N3O4+ 4 196.0353 -3.41
198.0214 C8H8NO3S+ 3 198.0219 -2.74
199.0238 C7[13]CH8NO3S+ 1 199.0258 -10.19
200.0183 C8H8NO3[34]S+ 1 200.0183 -0.08
201.0634 C11H9N2O2+ 2 201.0659 -12.35
202.0954 C8H14N2O4+ 2 202.0948 2.92
214.096 C9H14N2O4+ 2 214.0948 5.33
216.0339 C11H8N2OS+ 3 216.0352 -6.08
216.0879 C12H12N2O2+ 1 216.0893 -6.64
218.0364 C7H10N2O4S+ 4 218.0356 3.97
230.0929 C12H12N3O2+ 1 230.0924 2.21
232.1085 C12H14N3O2+ 1 232.1081 1.84
236.0487 C12H12O3S+ 2 236.0502 -6.16
237.0553 C11[13]CH12O3S+ 1 237.0541 5.22
254.0565 C10H12N3O3S+ 2 254.0594 -11.24
278.0579 C12H12N3O3S+ 1 278.0594 -5.48
296.0705 C12H14N3O4S+ 1 296.07 1.79
297.0721 C11[13]CH14N3O4S+ 1 297.0739 -5.74
298.0685 C12H14N3O4[34]S+ 1 298.0663 7.47
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
59.049 468 9
65.0382 3092 61
66.0419 364 7
93.0341 700 13
93.0571 1256 24
99.0548 708 13
108.0449 2244 44
131.0605 300 5
132.0669 416 8
134.0594 50532 999
135.0641 4872 96
136.0748 11428 225
137.0781 1228 24
146.0701 5980 118
147.055 472 9
147.0785 4800 94
148.0856 1660 32
149.0699 476 9
150.0543 4092 80
150.078 432 8
151.031 304 6
151.0577 520 10
152.0697 1872 37
156.0103 5244 103
157.0118 352 6
160.0859 9128 180
161.0006 1076 21
161.0718 340 6
161.0895 1148 22
162.065 8296 164
163.0687 616 12
172.0862 584 11
174.0222 1148 22
176.0265 1776 35
188.0812 12864 254
189.0877 3508 69
190.0969 4896 96
191.0788 308 6
191.0999 696 13
194.0377 6628 131
195.041 860 17
196.0346 592 11
198.0214 40308 796
199.0238 3640 71
200.0183 1840 36
201.0634 1084 21
202.0954 852 16
214.096 680 13
216.0339 868 17
216.0879 512 10
218.0364 684 13
230.0929 1084 21
232.1085 1096 21
236.0487 3036 60
237.0553 512 10
254.0565 456 9
278.0579 532 10
296.0705 19648 388
297.0721 3800 75
298.0685 1048 20
//
