ACCESSION: MSBNK-Eawag-EA029804
RECORD_TITLE: Sulfamethoxazole; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 4.6 min
AC$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$SPLASH: splash10-0a4i-4900000000-7fa1e7f1e8a16439e36b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 0.21
68.0495 C4H6N+ 1 68.0495 0.65
78.0338 C5H4N+ 1 78.0338 -0.71
79.0177 C5H3O+ 1 79.0178 -1.91
80.0492 C5H6N+ 1 80.0495 -2.94
92.0495 C6H6N+ 1 92.0495 0.48
93.0573 C6H7N+ 1 93.0573 0.21
94.0651 C6H8N+ 1 94.0651 -0.49
96.0443 C5H6NO+ 1 96.0444 -1.46
99.0553 C4H7N2O+ 1 99.0553 0.21
107.0603 C6H7N2+ 1 107.0604 -0.32
108.0444 C6H6NO+ 1 108.0444 0.55
110.06 C6H8NO+ 1 110.06 -0.28
120.0558 C6H6N3+ 2 120.0556 1.14
121.0758 C7H9N2+ 1 121.076 -1.53
131.0606 C8H7N2+ 1 131.0604 1.57
132.0684 C8H8N2+ 1 132.0682 1.82
146.0711 C8H8N3+ 1 146.0713 -1.19
147.0791 C8H9N3+ 1 147.0791 0.14
148.087 C8H10N3+ 1 148.0869 0.24
156.0115 C6H6NO2S+ 1 156.0114 0.6
160.0869 C9H10N3+ 1 160.0869 -0.09
161.002 C4H5N2O3S+ 1 161.0015 2.98
176.0284 C8H6N3S+ 2 176.0277 3.89
188.0819 C10H10N3O+ 1 188.0818 0.06
190.0976 C10H12N3O+ 1 190.0975 0.32
194.0382 C8H8N3OS+ 1 194.0383 -0.41
254.0594 C10H12N3O3S+ 1 254.0594 0.08
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
65.0386 72796.8 73
68.0495 62296.1 62
78.0338 5715.4 5
79.0177 8361 8
80.0492 14670.1 14
92.0495 494049.2 496
93.0573 242343 243
94.0651 17154.3 17
96.0443 15731.3 15
99.0553 247996.2 249
107.0603 27889.4 28
108.0444 935165.4 939
110.06 13142 13
120.0558 11532.3 11
121.0758 4017.8 4
131.0606 6630.4 6
132.0684 5875.8 5
146.0711 37443.7 37
147.0791 156847.2 157
148.087 36893.8 37
156.0115 994427.6 999
160.0869 224580 225
161.002 19840.7 19
176.0284 11404.8 11
188.0819 37130.1 37
190.0976 14275.8 14
194.0382 15458.9 15
254.0594 60204.2 60
//
