ACCESSION: MSBNK-HBM4EU-HB001622
RECORD_TITLE: Sulfamethoxazole; LC-ESI-ITFT; MS2; CE: 55%; 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 55% (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$CHROMATOGRAPHY: RETENTION_TIME 5.620 min
AC$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: splash10-0a4v-0900000000-9447f4fe90811718d843
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0385 C5H5+ 1 65.0386 -1.88
80.0495 C5H6N+ 1 80.0495 0.83
92.0496 C6H6N+ 1 92.0495 1.27
93.0574 C6H7N+ 1 93.0573 1.17
94.0652 C6H8N+ 1 94.0651 1.07
99.0554 C4H7N2O+ 1 99.0553 0.98
107.0606 C6H7N2+ 1 107.0604 1.67
108.0445 C6H6NO+ 1 108.0444 1.23
121.0761 C7H9N2+ 1 121.076 0.63
131.0606 C8H7N2+ 1 131.0604 1.89
132.0683 C8H8N2+ 1 132.0682 0.83
133.0637 C7H7N3+ 1 133.0634 1.99
145.0766 C9H9N2+ 1 145.076 4.26
146.0715 C8H8N3+ 1 146.0713 1.84
147.0793 C8H9N3+ 1 147.0791 1.2
148.087 C8H10N3+ 1 148.0869 0.56
156.0115 C6H6NO2S+ 1 156.0114 1.05
160.087 C9H10N3+ 1 160.0869 0.46
161.0017 C4H5N2O3S+ 1 161.0015 1.27
161.071 C9H9N2O+ 1 161.0709 0.4
161.0949 C9H11N3+ 1 161.0947 0.65
163.0867 C9H11N2O+ 1 163.0866 0.96
172.0871 C10H10N3+ 1 172.0869 1.21
173.0582 C9H7N3O+ 1 173.0584 -0.85
176.0279 C8H6N3S+ 1 176.0277 1.05
177.012 C8H5N2OS+ 1 177.0117 1.52
188.0821 C10H10N3O+ 1 188.0818 1.35
190.0976 C10H12N3O+ 1 190.0975 0.33
193.0307 C8H7N3OS+ 1 193.0304 1.47
194.0383 C8H8N3OS+ 1 194.0383 0.38
236.0491 C10H10N3O2S+ 1 236.0488 1.04
254.0596 C10H12N3O3S+ 1 254.0594 0.86
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
65.0385 7214.1 7
80.0495 4288.6 4
92.0496 100216.5 107
93.0574 24953.6 26
94.0652 26085.2 27
99.0554 18199.2 19
107.0606 26012.5 27
108.0445 239846.5 256
121.0761 4403 4
131.0606 8607.3 9
132.0683 4670.1 4
133.0637 2617.6 2
145.0766 4093.4 4
146.0715 144503.5 154
147.0793 574253.3 613
148.087 137986.2 147
156.0115 934929.3 999
160.087 425112.1 454
161.0017 8573.8 9
161.071 11764.1 12
161.0949 3084.1 3
163.0867 4102.7 4
172.0871 15459.9 16
173.0582 2091.8 2
176.0279 33062.7 35
177.012 5234.8 5
188.0821 854140.2 912
190.0976 280110.6 299
193.0307 3271 3
194.0383 349073.2 372
236.0491 12909.6 13
254.0596 25522.8 27
//
