ACCESSION: MSBNK-Eawag-EA029803
RECORD_TITLE: Sulfamethoxazole; LC-ESI-ITFT; MS2; CE: 30%; 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 298
CH$NAME: Sulfamethoxazole
CH$NAME: 4-Amino-N-(5-methyl-3-isoxazolyl)benzenesulfonamide
CH$NAME: 4-amino-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H11N3O3S
CH$EXACT_MASS: 253.0521
CH$SMILES: c1(S(Nc2cc(C)on2)(=O)=O)ccc(N)cc1
CH$IUPAC: InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)
CH$LINK: CAS
723-46-6
CH$LINK: CHEBI
9332
CH$LINK: KEGG
C07315
CH$LINK: PUBCHEM
CID:5329
CH$LINK: INCHIKEY
JLKIGFTWXXRPMT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
5138
CH$LINK: COMPTOX
DTXSID8026064
AC$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 30 % (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$CHROMATOGRAPHY: RETENTION_TIME 4.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 254.0603
MS$FOCUSED_ION: PRECURSOR_M/Z 254.0594
MS$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$SPLASH: splash10-0pb9-2940000000-0ca0de185b8cef9d025b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0385 C5H5+ 1 65.0386 -1.33
68.0494 C4H6N+ 1 68.0495 -0.96
92.0495 C6H6N+ 1 92.0495 0.16
93.0573 C6H7N+ 1 93.0573 0.42
94.0652 C6H8N+ 1 94.0651 0.58
99.0553 C4H7N2O+ 1 99.0553 0.21
107.0604 C6H7N2+ 1 107.0604 -0.14
108.0444 C6H6NO+ 1 108.0444 0
146.071 C8H8N3+ 1 146.0713 -1.67
147.0791 C8H9N3+ 1 147.0791 -0.26
148.087 C8H10N3+ 1 148.0869 0.38
156.0114 C6H6NO2S+ 1 156.0114 0.41
160.0869 C9H10N3+ 1 160.0869 -0.4
161.0013 C4H5N2O3S+ 1 161.0015 -1.74
176.0273 C8H6N3S+ 1 176.0277 -2.13
188.0817 C10H10N3O+ 1 188.0818 -0.84
190.0974 C10H12N3O+ 1 190.0975 -0.68
194.0382 C8H8N3OS+ 1 194.0383 -0.31
254.0593 C10H12N3O3S+ 1 254.0594 -0.15
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
65.0385 14263.6 10
68.0494 13445.3 9
92.0495 281531.3 206
93.0573 163146.2 119
94.0652 34235 25
99.0553 172783.7 126
107.0604 32968.5 24
108.0444 484944.5 356
146.071 41445.7 30
147.0791 211655.4 155
148.087 68760.6 50
156.0114 1286558.1 944
160.0869 245756.4 180
161.0013 15963.7 11
176.0273 9608.7 7
188.0817 187797.5 137
190.0974 131296.5 96
194.0382 67331.7 49
254.0593 1360356.6 999
//
