ACCESSION: MSBNK-Eawag-EA029904
RECORD_TITLE: N4-Acetylsulfamethoxazole; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [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$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$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$SPLASH: splash10-001i-1900000000-cf6f03c81d7fd99ca409
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0385 C5H5+ 1 65.0386 -0.72
92.0494 C6H6N+ 1 92.0495 -0.93
93.0334 C6H5O+ 1 93.0335 -0.98
93.0572 C6H7N+ 1 93.0573 -0.54
94.0649 C6H8N+ 1 94.0651 -1.97
99.0552 C4H7N2O+ 1 99.0553 -1.3
107.0605 C6H7N2+ 1 107.0604 0.98
108.0443 C6H6NO+ 1 108.0444 -0.65
134.06 C8H8NO+ 2 134.06 -0.3
135.0679 C8H9NO+ 1 135.0679 0.63
136.0756 C8H10NO+ 2 136.0757 -0.96
146.0712 C8H8N3+ 1 146.0713 -0.78
147.0789 C8H9N3+ 1 147.0791 -1.15
148.0865 C8H10N3+ 1 148.0869 -3
150.0548 C8H8NO2+ 2 150.055 -1.03
152.0703 C8H10NO2+ 2 152.0706 -2.27
156.0112 C6H6NO2S+ 1 156.0114 -1.32
160.0867 C9H10N3+ 1 160.0869 -1.09
161.0019 C4H5N2O3S+ 2 161.0015 2.12
162.0661 C8H8N3O+ 2 162.0662 -0.36
176.0279 C8H6N3S+ 1 176.0277 0.88
188.0818 C10H10N3O+ 1 188.0818 -0.42
189.0899 C10H11N3O+ 1 189.0897 1.3
190.0974 C10H12N3O+ 1 190.0975 -0.68
194.0382 C8H8N3OS+ 1 194.0383 -0.46
198.0217 C8H8NO3S+ 1 198.0219 -1.11
201.0656 C11H9N2O2+ 1 201.0659 -1.06
236.0479 C10H10N3O2S+ 1 236.0488 -3.91
296.0697 C12H14N3O4S+ 1 296.07 -0.69
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
65.0385 42206.2 101
92.0494 12924.9 30
93.0334 22602.3 54
93.0572 43013.4 103
94.0649 9847.3 23
99.0552 39154.4 93
107.0605 5684 13
108.0443 162590.3 389
134.06 417179.9 999
135.0679 3864.6 9
136.0756 71109.6 170
146.0712 31341.4 75
147.0789 22802.4 54
148.0865 9935.9 23
150.0548 19001.2 45
152.0703 2793.7 6
156.0112 32251.7 77
160.0867 65936 157
161.0019 9988.8 23
162.0661 58332.4 139
176.0279 10221.1 24
188.0818 52186.9 124
189.0899 11869.4 28
190.0974 19068.9 45
194.0382 35263.2 84
198.0217 138655.2 332
201.0656 7106 17
236.0479 6481.6 15
296.0697 18785.5 44
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