ACCESSION: MSBNK-Eawag-EA029811
RECORD_TITLE: Sulfamethoxazole; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [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 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$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$SPLASH: splash10-0a4l-7900000000-96c9b596ad5235d5e8fd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 -0.1
68.0495 C4H6N+ 1 68.0495 -0.08
69.0335 C4H5O+ 1 69.0335 0.42
78.0338 C5H4N+ 1 78.0338 -0.33
79.0178 C5H3O+ 1 79.0178 -0.39
80.0495 C5H6N+ 1 80.0495 -0.07
92.0495 C6H6N+ 1 92.0495 0.37
93.0573 C6H7N+ 1 93.0573 0.1
94.0652 C6H8N+ 1 94.0651 0.58
96.0444 C5H6NO+ 1 96.0444 -0.11
99.0553 C4H7N2O+ 1 99.0553 0.11
107.0604 C6H7N2+ 1 107.0604 -0.14
108.0444 C6H6NO+ 1 108.0444 0.37
110.06 C6H8NO+ 1 110.06 -0.28
120.0559 C6H6N3+ 2 120.0556 2.05
121.076 C7H9N2+ 1 121.076 -0.04
131.0603 C8H7N2+ 1 131.0604 -0.34
132.068 C8H8N2+ 1 132.0682 -1.28
143.0604 C9H7N2+ 1 143.0604 0.04
146.0713 C8H8N3+ 1 146.0713 0.11
147.079 C8H9N3+ 1 147.0791 -0.33
148.087 C8H10N3+ 1 148.0869 0.31
156.0114 C6H6NO2S+ 1 156.0114 -0.04
160.0869 C9H10N3+ 1 160.0869 -0.27
161.0016 C4H5N2O3S+ 1 161.0015 0.13
173.058 C9H7N3O+ 1 173.0584 -1.98
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
65.0386 98695.9 174
68.0495 53880.4 95
69.0335 3443.6 6
78.0338 9528 16
79.0178 5020.3 8
80.0495 11964.5 21
92.0495 382114 675
93.0573 114006.2 201
94.0652 5019.5 8
96.0444 14617.9 25
99.0553 113148.3 199
107.0604 14611.2 25
108.0444 565482.9 999
110.06 27419 48
120.0559 6707.8 11
121.076 2330.1 4
131.0603 4160.2 7
132.068 3441 6
143.0604 2610.3 4
146.0713 19374 34
147.079 50559.8 89
148.087 3978 7
156.0114 140786.4 248
160.0869 64977.5 114
161.0016 4998.2 8
173.058 3373.6 5
//
