ACCESSION: MSBNK-HBM4EU-HB001644
RECORD_TITLE: Sulfamethoxazole; LC-ESI-ITFT; MS2; CE: 105%; 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 105% (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: splash10-0a4v-0900000000-6ab5e4ffead66e7a4152
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0385 C5H5+ 1 65.0386 -1.39
80.0495 C5H6N+ 1 80.0495 0.91
92.0495 C6H6N+ 1 92.0495 0.24
93.0573 C6H7N+ 1 93.0573 0.41
94.0651 C6H8N+ 1 94.0651 0.24
99.0553 C4H7N2O+ 1 99.0553 0.04
107.0604 C6H7N2+ 1 107.0604 0.61
108.0444 C6H6NO+ 1 108.0444 0.11
121.0759 C7H9N2+ 1 121.076 -0.95
131.0604 C8H7N2+ 1 131.0604 0.24
132.068 C8H8N2+ 1 132.0682 -1.38
133.0632 C7H7N3+ 1 133.0634 -1.81
145.0761 C9H9N2+ 1 145.076 0.71
146.0714 C8H8N3+ 1 146.0713 0.62
147.0791 C8H9N3+ 1 147.0791 -0.01
148.0868 C8H10N3+ 1 148.0869 -0.53
156.0114 C6H6NO2S+ 1 156.0114 0.2
160.0869 C9H10N3+ 1 160.0869 -0.2
161.0015 C4H5N2O3S+ 1 161.0015 -0.23
161.0709 C9H9N2O+ 1 161.0709 -0.06
161.0944 C9H11N3+ 1 161.0947 -1.99
163.0866 C9H11N2O+ 1 163.0866 0.25
172.087 C10H10N3+ 1 172.0869 0.16
173.0709 C10H9N2O+ 1 173.0709 -0.14
176.0278 C8H6N3S+ 1 176.0277 0.75
177.0117 C8H5N2OS+ 1 177.0117 0.02
188.082 C10H10N3O+ 1 188.0818 0.6
190.0975 C10H12N3O+ 1 190.0975 -0.19
193.0306 C8H7N3OS+ 1 193.0304 0.87
194.0382 C8H8N3OS+ 1 194.0383 -0.23
236.0488 C10H10N3O2S+ 1 236.0488 0.01
254.0595 C10H12N3O3S+ 1 254.0594 0.42
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
65.0385 4378.3 6
80.0495 2842.6 4
92.0495 73865.9 109
93.0573 19365.4 28
94.0651 17942.8 26
99.0553 13528.9 20
107.0604 18099 26
108.0444 165484 245
121.0759 4280 6
131.0604 6745.4 9
132.068 2480.9 3
133.0632 2018.7 2
145.0761 1670.5 2
146.0714 99088 146
147.0791 402418.8 596
148.0868 92216.3 136
156.0114 674183.1 999
160.0869 290801 430
161.0015 5912.8 8
161.0709 6626.4 9
161.0944 2777.3 4
163.0866 2851.3 4
172.087 9087.3 13
173.0709 1794.4 2
176.0278 23785.5 35
177.0117 3662.6 5
188.082 596331.4 883
190.0975 186135.6 275
193.0306 2198 3
194.0382 235175.4 348
236.0488 13770.2 20
254.0595 6138.9 9
//
