ACCESSION: MSBNK-HBM4EU-HB001634
RECORD_TITLE: Sulfamethoxazole; LC-ESI-ITFT; MS2; CE: 85%; 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$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 85% (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$CHROMATOGRAPHY: RETENTION_TIME 5.617 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 189.1023
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: splash10-0a4v-0900000000-c3b6cae1cf1b9979c5aa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0385 C5H5+ 1 65.0386 -1.31
80.0496 C5H6N+ 1 80.0495 1.39
92.0496 C6H6N+ 1 92.0495 1.35
93.0574 C6H7N+ 1 93.0573 1.15
94.0652 C6H8N+ 1 94.0651 1.13
99.0554 C4H7N2O+ 1 99.0553 0.73
107.0605 C6H7N2+ 1 107.0604 1.61
108.0445 C6H6NO+ 1 108.0444 1.03
121.076 C7H9N2+ 1 121.076 -0.49
131.0606 C8H7N2+ 1 131.0604 1.63
132.0685 C8H8N2+ 1 132.0682 2.18
133.0634 C7H7N3+ 1 133.0634 -0.23
145.0763 C9H9N2+ 1 145.076 1.77
146.0715 C8H8N3+ 1 146.0713 1.57
147.0793 C8H9N3+ 1 147.0791 1.15
148.087 C8H10N3+ 1 148.0869 0.42
156.0116 C6H6NO2S+ 1 156.0114 1.15
160.087 C9H10N3+ 1 160.0869 0.71
161.0015 C4H5N2O3S+ 1 161.0015 -0.18
161.071 C9H9N2O+ 1 161.0709 0.56
161.0945 C9H11N3+ 1 161.0947 -1.85
163.0868 C9H11N2O+ 1 163.0866 1.23
172.0871 C10H10N3+ 1 172.0869 0.78
173.0578 C9H7N3O+ 1 173.0584 -3.48
173.0709 C10H9N2O+ 1 173.0709 0.03
176.0279 C8H6N3S+ 1 176.0277 1.01
177.0118 C8H5N2OS+ 1 177.0117 0.63
188.0821 C10H10N3O+ 1 188.0818 1.54
190.0976 C10H12N3O+ 1 190.0975 0.74
193.0304 C8H7N3OS+ 1 193.0304 -0.1
194.0384 C8H8N3OS+ 1 194.0383 0.78
236.049 C10H10N3O2S+ 1 236.0488 0.89
254.0594 C10H12N3O3S+ 1 254.0594 -0.07
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
65.0385 4933.2 6
80.0496 2435.7 3
92.0496 87637.4 111
93.0574 23807.5 30
94.0652 22121.6 28
99.0554 16101.8 20
107.0605 24601.6 31
108.0445 187778.4 239
121.076 4228.3 5
131.0606 8070.5 10
132.0685 2919.1 3
133.0634 2714.5 3
145.0763 2830.5 3
146.0715 111316.9 141
147.0793 475564.8 605
148.087 115613.1 147
156.0116 784054.8 999
160.087 336782.5 429
161.0015 6098.6 7
161.071 9147.2 11
161.0945 2409.1 3
163.0868 5258.9 6
172.0871 13596.3 17
173.0578 1508.5 1
173.0709 1681.7 2
176.0279 26283.4 33
177.0118 5143.8 6
188.0821 698915.8 890
190.0976 228698.6 291
193.0304 1613.3 2
194.0384 283706.7 361
236.049 13690.8 17
254.0594 8825.8 11
//
