ACCESSION: MSBNK-Eawag-EA029807
RECORD_TITLE: Sulfamethoxazole; LC-ESI-ITFT; MS2; CE: 90%; 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 90 % (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$SPLASH: splash10-05mo-9400000000-914135419173af598f05
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 -0.1
68.0494 C4H6N+ 1 68.0495 -0.52
72.0443 C3H6NO+ 1 72.0444 -0.7
80.0494 C5H6N+ 1 80.0495 -0.44
92.0495 C6H6N+ 1 92.0495 -0.06
93.0573 C6H7N+ 1 93.0573 -0.33
94.0648 C6H8N+ 1 94.0651 -3.36
99.0553 C4H7N2O+ 1 99.0553 -0.3
106.0525 C6H6N2+ 1 106.0525 -0.56
107.0603 C6H7N2+ 1 107.0604 -0.88
108.0444 C6H6NO+ 1 108.0444 -0.19
110.06 C6H8NO+ 1 110.06 -0.46
119.0604 C7H7N2+ 1 119.0604 0.46
131.0608 C8H7N2+ 1 131.0604 3.25
143.0608 C9H7N2+ 1 143.0604 3.11
146.071 C8H8N3+ 1 146.0713 -2.01
147.0789 C8H9N3+ 1 147.0791 -1.08
156.0121 C6H6NO2S+ 1 156.0114 4.39
160.0869 C9H10N3+ 1 160.0869 -0.34
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
65.0386 449857.9 721
68.0494 27333.5 43
72.0443 9387.7 15
80.0494 132166.9 211
92.0495 623116 999
93.0573 174150 279
94.0648 5911 9
99.0553 71513 114
106.0525 4234 6
107.0603 15181.2 24
108.0444 531044.6 851
110.06 60642 97
119.0604 4440.7 7
131.0608 3474.7 5
143.0608 3277.8 5
146.071 30595.8 49
147.0789 11933.8 19
156.0121 5897.1 9
160.0869 9892.4 15
//
