ACCESSION: MSBNK-Eawag-EA029812
RECORD_TITLE: Sulfamethoxazole; LC-ESI-ITFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-052f-9600000000-c5bd253f35dc1f56f173
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 0.05
68.0494 C4H6N+ 1 68.0495 -0.38
69.0336 C4H5O+ 1 69.0335 0.85
72.0442 C3H6NO+ 1 72.0444 -2.09
78.0338 C5H4N+ 1 78.0338 -0.71
79.0178 C5H3O+ 1 79.0178 -0.52
80.0495 C5H6N+ 1 80.0495 -0.2
92.0495 C6H6N+ 1 92.0495 0.16
93.0573 C6H7N+ 1 93.0573 -0.01
96.0444 C5H6NO+ 1 96.0444 0.31
99.0553 C4H7N2O+ 1 99.0553 -0.09
107.0603 C6H7N2+ 1 107.0604 -0.32
108.0444 C6H6NO+ 1 108.0444 0.18
110.06 C6H8NO+ 1 110.06 -0.18
119.0608 C7H7N2+ 1 119.0604 3.32
120.0555 C6H6N3+ 1 120.0556 -1.28
131.0608 C8H7N2+ 1 131.0604 3.55
132.0685 C8H8N2+ 1 132.0682 2.35
133.0638 C7H7N3+ 1 133.0634 2.49
143.0604 C9H7N2+ 1 143.0604 -0.03
146.0712 C8H8N3+ 1 146.0713 -0.57
147.0789 C8H9N3+ 1 147.0791 -1.28
156.0113 C6H6NO2S+ 1 156.0114 -0.29
160.0868 C9H10N3+ 1 160.0869 -0.77
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
65.0386 167469.9 393
68.0494 37639.2 88
69.0336 2383.2 5
72.0442 4960 11
78.0338 3718.1 8
79.0178 3416.1 8
80.0495 29868.1 70
92.0495 413065.7 971
93.0573 102152.7 240
96.0444 8822.3 20
99.0553 66901.7 157
107.0603 13259 31
108.0444 424647.3 999
110.06 46149.9 108
119.0608 2604.2 6
120.0555 4817.1 11
131.0608 2969.7 6
132.0685 2721.1 6
133.0638 2091.2 4
143.0604 2554.2 6
146.0712 19899.5 46
147.0789 20788.7 48
156.0113 15027.5 35
160.0868 20316.5 47
//
