ACCESSION: MSBNK-HBM4EU-HB001611
RECORD_TITLE: Sulfamethoxazole; LC-ESI-ITFT; MS2; CE: 40%; 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 40% (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$CHROMATOGRAPHY: RETENTION_TIME 5.886 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 189.1022
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: splash10-0a4i-3900000000-fee6409267f7711f1759
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0384 C5H5+ 1 65.0386 -2.85
92.0495 C6H6N+ 1 92.0495 0.05
93.0573 C6H7N+ 1 93.0573 -0.11
94.0651 C6H8N+ 1 94.0651 0.21
99.0553 C4H7N2O+ 1 99.0553 0.06
107.0604 C6H7N2+ 1 107.0604 0.08
108.0444 C6H6NO+ 1 108.0444 -0.06
110.06 C6H8NO+ 1 110.06 -0.16
120.0555 C6H6N3+ 1 120.0556 -1.08
121.0759 C7H9N2+ 1 121.076 -0.95
131.0604 C8H7N2+ 1 131.0604 0.35
133.0634 C7H7N3+ 1 133.0634 -0.1
145.0758 C9H9N2+ 1 145.076 -1.52
146.0713 C8H8N3+ 1 146.0713 -0.03
147.0791 C8H9N3+ 1 147.0791 0.07
148.0869 C8H10N3+ 1 148.0869 -0.14
156.0114 C6H6NO2S+ 1 156.0114 -0.03
160.0869 C9H10N3+ 1 160.0869 -0.07
161.0015 C4H5N2O3S+ 1 161.0015 -0.39
176.0277 C8H6N3S+ 1 176.0277 0.01
188.0819 C10H10N3O+ 1 188.0818 0.07
190.0975 C10H12N3O+ 1 190.0975 0.01
194.0383 C8H8N3OS+ 1 194.0383 0.06
254.0594 C10H12N3O3S+ 1 254.0594 0.21
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
65.0384 5410.9 14
92.0495 123514.3 325
93.0573 66025.7 173
94.0651 6212.4 16
99.0553 68457.8 180
107.0604 6566.7 17
108.0444 158549 417
110.06 2588 6
120.0555 2098 5
121.0759 947.2 2
131.0604 1747.4 4
133.0634 841.6 2
145.0758 767.4 2
146.0713 8491.3 22
147.0791 42530.3 111
148.0869 13187.2 34
156.0114 379560.5 999
160.0869 49620.7 130
161.0015 3176.4 8
176.0277 1764.4 4
188.0819 26709.9 70
190.0975 7325.2 19
194.0383 5957.7 15
254.0594 40741 107
//
