ACCESSION: MSBNK-Eawag-EA029914
RECORD_TITLE: N4-Acetylsulfamethoxazole; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 299
CH$NAME: N4-Acetylsulfamethoxazole
CH$NAME: N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H13N3O4S
CH$EXACT_MASS: 295.0627
CH$SMILES: c1(ccc(cc1)NC(C)=O)S(Nc1cc(C)on1)(=O)=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$LINK: KEGG
C13061
CH$LINK: PUBCHEM
CID:65280
CH$LINK: INCHIKEY
GXPIUNZCALHVBA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
58771
CH$LINK: COMPTOX
DTXSID8049044
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$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 35 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 318.0528
MS$FOCUSED_ION: PRECURSOR_M/Z 296.07
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-000i-0940000000-8512bf37c09ec5975835
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
94.0651 C6H8N+ 1 94.0651 -0.17
99.0552 C4H7N2O+ 1 99.0553 -0.7
108.0444 C6H6NO+ 1 108.0444 -0.19
134.06 C8H8NO+ 2 134.06 -0.38
136.0757 C8H10NO+ 2 136.0757 -0.15
146.0711 C8H8N3+ 1 146.0713 -0.85
147.0791 C8H9N3+ 1 147.0791 0.35
148.0871 C8H10N3+ 1 148.0869 1.26
149.071 C8H9N2O+ 1 149.0709 0.34
150.0548 C8H8NO2+ 2 150.055 -1.23
151.0324 C7H7N2S+ 1 151.0324 -0.37
156.0113 C6H6NO2S+ 1 156.0114 -0.74
160.0867 C9H10N3+ 1 160.0869 -1.21
162.0656 C8H8N3O+ 1 162.0662 -3.51
172.087 C10H10N3+ 1 172.0869 0.39
176.0275 C8H6N3S+ 1 176.0277 -0.94
177.0114 C8H5N2OS+ 1 177.0117 -1.7
188.0818 C10H10N3O+ 1 188.0818 -0.42
189.0896 C10H11N3O+ 1 189.0897 -0.6
190.0974 C10H12N3O+ 1 190.0975 -0.57
191.0816 C10H11N2O2+ 1 191.0815 0.71
193.043 C9H9N2OS+ 1 193.043 0.05
194.0382 C8H8N3OS+ 1 194.0383 -0.41
195.0221 C8H7N2O2S+ 1 195.0223 -0.69
198.0218 C8H8NO3S+ 1 198.0219 -0.51
202.0974 C11H12N3O+ 1 202.0975 -0.59
203.082 C11H11N2O2+ 1 203.0815 2.29
214.0975 C12H12N3O+ 1 214.0975 -0.09
216.0325 C8H10NO4S+ 1 216.0325 0.02
218.0382 C10H8N3OS+ 1 218.0383 -0.23
219.0223 C10H7N2O2S+ 1 219.0223 0.25
230.0923 C12H12N3O2+ 1 230.0924 -0.45
232.1079 C12H14N3O2+ 1 232.1081 -0.49
236.0487 C10H10N3O2S+ 1 236.0488 -0.48
254.0593 C10H12N3O3S+ 1 254.0594 -0.43
278.0593 C12H12N3O3S+ 1 278.0594 -0.39
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
94.0651 9332.1 89
99.0552 1237.7 11
108.0444 4955.4 47
134.06 10705.7 102
136.0757 104057.3 999
146.0711 6050 58
147.0791 2286.7 21
148.0871 1708 16
149.071 2275.7 21
150.0548 1989.1 19
151.0324 1714.3 16
156.0113 3063.2 29
160.0867 5719.7 54
162.0656 1473.7 14
172.087 2073.9 19
176.0275 3571.9 34
177.0114 1634.7 15
188.0818 97102 932
189.0896 16057.4 154
190.0974 44096.7 423
191.0816 2673.6 25
193.043 2632.2 25
194.0382 50077.4 480
195.0221 4145.1 39
198.0218 72859.9 699
202.0974 10227.2 98
203.082 1594 15
214.0975 13191.7 126
216.0325 1682.7 16
218.0382 7671.7 73
219.0223 2420.2 23
230.0923 29214.2 280
232.1079 16997.8 163
236.0487 96284.9 924
254.0593 13133.6 126
278.0593 7286.4 69
//
