ACCESSION: MSBNK-CASMI_2016-SM858902
RECORD_TITLE: Acetyl-sulfamethoxazole; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2019.11.20 (Created 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 8589
CH$NAME: Acetyl-sulfamethoxazole
CH$NAME: N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H13N3O4S
CH$EXACT_MASS: 295.06268
CH$SMILES: Cc1cc(no1)NS(=O)(=O)c2ccc(cc2)/N=C(\C)/O
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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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 7.661 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 296.0696
MS$FOCUSED_ION: PRECURSOR_M/Z 296.07
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$SPLASH: splash10-0002-2950000000-7c7a9841f2f0b6428d69
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 0.98
68.0495 C4H6N+ 1 68.0495 0.82
72.0444 C3H6NO+ 1 72.0444 0.46
79.0542 C6H7+ 1 79.0542 0.24
80.0494 C5H6N+ 1 80.0495 -0.66
92.0494 C6H6N+ 1 92.0495 -0.66
93.0334 C6H5O+ 1 93.0335 -0.61
93.0572 C6H7N+ 1 93.0573 -0.58
94.0651 C6H8N+ 1 94.0651 -0.75
97.0395 C4H5N2O+ 1 97.0396 -1.33
98.0474 C4H6N2O+ 1 98.0475 -0.77
99.0552 C4H7N2O+ 1 99.0553 -0.62
106.065 C7H8N+ 1 106.0651 -1.15
107.0603 C6H7N2+ 1 107.0604 -0.89
108.0443 C6H6NO+ 1 108.0444 -0.55
110.06 C6H8NO+ 1 110.06 -0.31
111.044 C6H7O2+ 1 111.0441 -0.67
118.0652 C8H8N+ 1 118.0651 0.69
119.06 C7H7N2+ 1 119.0604 -3.32
121.076 C7H9N2+ 1 121.076 -0.42
124.0391 C6H6NO2+ 1 124.0393 -1.38
131.0603 C8H7N2+ 1 131.0604 -0.41
132.0681 C8H8N2+ 1 132.0682 -0.88
133.0759 C8H9N2+ 1 133.076 -0.66
134.06 C8H8NO+ 2 134.06 -0.62
135.0677 C8H9NO+ 2 135.0679 -0.86
136.0756 C8H10NO+ 2 136.0757 -0.78
140.0163 C6H6NOS+ 1 140.0165 -0.9
143.0604 C9H7N2+ 2 143.0604 0.41
145.0758 C9H9N2+ 1 145.076 -1.27
146.0712 C8H8N3+ 1 146.0713 -0.67
147.0551 C8H7N2O+ 1 147.0553 -1.21
147.079 C8H9N3+ 1 147.0791 -0.94
148.063 C8H8N2O+ 1 148.0631 -0.63
148.0868 C8H10N3+ 1 148.0869 -0.78
149.0709 C8H9N2O+ 1 149.0709 -0.09
150.0549 C8H8NO2+ 2 150.055 -0.32
150.0787 C8H10N2O+ 1 150.0788 -0.46
151.0324 C7H7N2S+ 1 151.0324 -0.39
152.0706 C8H10NO2+ 2 152.0706 -0.35
156.0112 C6H6NO2S+ 1 156.0114 -1.04
156.9953 C6H5O3S+ 1 156.9954 -0.29
160.0868 C9H10N3+ 1 160.0869 -0.62
161.0014 C4H5N2O3S+ 2 161.0015 -0.63
161.071 C9H9N2O+ 1 161.0709 0.3
162.0661 C8H8N3O+ 2 162.0662 -0.7
172.0296 C6H8N2O2S+ 1 172.0301 -3.08
172.0868 C10H10N3+ 1 172.0869 -0.77
173.0582 C9H7N3O+ 2 173.0584 -0.78
174.022 C6H8NO3S+ 2 174.0219 0.28
176.0276 C8H6N3S+ 1 176.0277 -0.59
177.0113 C8H5N2OS+ 1 177.0117 -2.35
188.0817 C10H10N3O+ 1 188.0818 -0.53
189.0896 C10H11N3O+ 1 189.0897 -0.42
190.0974 C10H12N3O+ 1 190.0975 -0.56
191.0816 C10H11N2O2+ 1 191.0815 0.61
193.0429 C9H9N2OS+ 1 193.043 -0.35
194.0382 C8H8N3OS+ 1 194.0383 -0.24
195.022 C8H7N2O2S+ 1 195.0223 -1.21
198.0218 C8H8NO3S+ 1 198.0219 -0.56
201.0658 C11H9N2O2+ 1 201.0659 -0.44
202.0971 C11H12N3O+ 1 202.0975 -2.03
214.0973 C12H12N3O+ 1 214.0975 -1.01
216.0323 C8H10NO4S+ 1 216.0325 -1.06
216.0894 C12H12N2O2+ 1 216.0893 0.14
218.0383 C10H8N3OS+ 1 218.0383 0.22
230.0922 C12H12N3O2+ 1 230.0924 -0.73
232.108 C12H14N3O2+ 1 232.1081 -0.09
236.0487 C10H10N3O2S+ 1 236.0488 -0.32
254.0594 C10H12N3O3S+ 1 254.0594 0.2
278.06 C12H12N3O3S+ 1 278.0594 2.35
296.0699 C12H14N3O4S+ 1 296.07 -0.04
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
65.0386 9703455 145
68.0495 113896.1 1
72.0444 129508.8 1
79.0542 101084.2 1
80.0494 334181.5 5
92.0494 2434448.8 36
93.0334 6563923 98
93.0572 4326945.5 64
94.0651 2295795.8 34
97.0395 123800.5 1
98.0474 144447.1 2
99.0552 3503101.5 52
106.065 343633.5 5
107.0603 754965.6 11
108.0443 14312738 214
110.06 650557.6 9
111.044 127835 1
118.0652 187108.7 2
119.06 75316.9 1
121.076 89808.1 1
124.0391 100677.4 1
131.0603 311605.6 4
132.0681 445126.7 6
133.0759 109194 1
134.06 26120906 391
135.0677 982784.2 14
136.0756 9439342 141
140.0163 186263.8 2
143.0604 92944.1 1
145.0758 112119.4 1
146.0712 4561557 68
147.0551 229637.6 3
147.079 2817210.8 42
148.063 143718 2
148.0868 672934.6 10
149.0709 271515.5 4
150.0549 1934638.9 29
150.0787 124290.8 1
151.0324 227507.8 3
152.0706 1324882.9 19
156.0112 2371131 35
156.9953 190811.9 2
160.0868 6093578.5 91
161.0014 766994.1 11
161.071 209998.9 3
162.0661 3608022.2 54
172.0296 84787.6 1
172.0868 270811.6 4
173.0582 121992.3 1
174.022 623042.9 9
176.0276 1175916.4 17
177.0113 165013 2
188.0817 7756839.5 116
189.0896 1484983.5 22
190.0974 2691912.8 40
191.0816 96503.8 1
193.0429 119370.2 1
194.0382 4404319.5 66
195.022 233378.9 3
198.0218 16596285 248
201.0658 570511.4 8
202.0971 446616.7 6
214.0973 426241 6
216.0323 272841.4 4
216.0894 192982.7 2
218.0383 466154 6
230.0922 831723.4 12
232.108 580548.9 8
236.0487 2316676.2 34
254.0594 359908.8 5
278.06 225790 3
296.0699 66643576 999
//
