ACCESSION: MSBNK-HBM4EU-HB001641
RECORD_TITLE: Sulfamethoxazole; LC-ESI-ITFT; MS2; CE: 130%; R=15000; [M+H]+
DATE: 2018.09.08
AUTHORS: Tobias Schulze, Carolin Huber, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2018
PUBLICATION: Oberacher H, Sasse M, Antignac J-P, Guitton Y, Debrauwer L, Jamin E L, Schulze T, Krauss M, Covaci A, Caballero-Casero N, Rosseau K, Damont A, Fenaille F, Lamoree M, Schymanski E, A European proposal for quality control and quality assurance of tandem mass spectral libraries, Environmental Sciences Europe, https://doi.org/10.1186/s12302-020-00314-9
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)
CH$NAME: Sulfamethoxazole
CH$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: CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N
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
D00447
CH$LINK: PUBCHEM
CID:5329
CH$LINK: INCHIKEY
JLKIGFTWXXRPMT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
5138
AC$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 130% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.622 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 189.1024
MS$FOCUSED_ION: PRECURSOR_M/Z 254.0594
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.9.1
PK$SPLASH: splash10-014i-9100000000-4135fc3bf2d74745eea5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.0228 C5H3+ 1 63.0229 -2.26
65.0384 C5H5+ 1 65.0386 -2.8
66.0336 C4H4N+ 1 66.0338 -3.04
66.0462 C5H6+ 1 66.0464 -2.97
67.0415 C4H5N+ 1 67.0417 -1.96
77.0386 C6H5+ 1 77.0386 0.58
79.0417 C5H5N+ 1 79.0417 0.69
80.0494 C5H6N+ 1 80.0495 -0.42
90.034 C6H4N+ 1 90.0338 1.46
91.0415 C6H5N+ 1 91.0417 -1.76
92.0495 C6H6N+ 1 92.0495 0.16
93.0573 C6H7N+ 1 93.0573 -0.17
94.0652 C6H8N+ 1 94.0651 0.97
99.0553 C4H7N2O+ 1 99.0553 0.19
104.0494 C7H6N+ 1 104.0495 -0.37
105.0448 C6H5N2+ 1 105.0447 0.53
107.0603 C6H7N2+ 1 107.0604 -0.89
108.0444 C6H6NO+ 1 108.0444 0.04
110.0601 C6H8NO+ 1 110.06 0.44
118.0523 C7H6N2+ 1 118.0525 -1.78
119.0602 C7H7N2+ 1 119.0604 -1.37
131.0601 C8H7N2+ 1 131.0604 -2.44
146.0712 C8H8N3+ 1 146.0713 -0.43
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
63.0228 1477.1 2
65.0384 567865.7 999
66.0336 11924.5 20
66.0462 13286.2 23
67.0415 1122.4 1
77.0386 1869.9 3
79.0417 1864.9 3
80.0494 222324.9 391
90.034 3160.7 5
91.0415 1827.9 3
92.0495 165570.9 291
93.0573 73078.6 128
94.0652 1057 1
99.0553 4719.2 8
104.0494 2129 3
105.0448 5646.2 9
107.0603 3006 5
108.0444 105852.8 186
110.0601 11956.1 21
118.0523 2748.4 4
119.0602 2724.6 4
131.0601 1308.1 2
146.0712 6463.4 11
//
