ACCESSION: MSBNK-HBM4EU-HB001617
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$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.604 min
AC$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-d6933ef1b1e74c38c984
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0384 C5H5+ 1 65.0386 -2.46
80.0495 C5H6N+ 1 80.0495 0.21
92.0495 C6H6N+ 1 92.0495 0.8
93.0574 C6H7N+ 1 93.0573 0.85
94.0652 C6H8N+ 1 94.0651 0.42
99.0554 C4H7N2O+ 1 99.0553 0.78
107.0605 C6H7N2+ 1 107.0604 1.07
108.0445 C6H6NO+ 1 108.0444 0.62
121.0761 C7H9N2+ 1 121.076 0.47
131.0603 C8H7N2+ 1 131.0604 -0.76
132.0682 C8H8N2+ 1 132.0682 -0.3
133.0634 C7H7N3+ 1 133.0634 -0.51
145.0763 C9H9N2+ 1 145.076 1.69
146.0715 C8H8N3+ 1 146.0713 1.27
147.0792 C8H9N3+ 1 147.0791 0.84
148.0869 C8H10N3+ 1 148.0869 0.1
156.0115 C6H6NO2S+ 1 156.0114 0.7
160.087 C9H10N3+ 1 160.0869 0.19
161.0014 C4H5N2O3S+ 1 161.0015 -1.09
161.0709 C9H9N2O+ 1 161.0709 -0.16
161.095 C9H11N3+ 1 161.0947 1.6
163.0868 C9H11N2O+ 1 163.0866 1.42
172.087 C10H10N3+ 1 172.0869 0.39
173.0589 C9H7N3O+ 1 173.0584 3.18
173.0712 C10H9N2O+ 1 173.0709 1.57
174.0789 C10H10N2O+ 1 174.0788 0.78
176.0278 C8H6N3S+ 1 176.0277 0.82
177.0118 C8H5N2OS+ 1 177.0117 0.51
188.082 C10H10N3O+ 1 188.0818 0.96
190.0975 C10H12N3O+ 1 190.0975 0.32
193.0305 C8H7N3OS+ 1 193.0304 0.25
194.0383 C8H8N3OS+ 1 194.0383 0.25
236.049 C10H10N3O2S+ 1 236.0488 0.91
254.0596 C10H12N3O3S+ 1 254.0594 0.68
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
65.0384 6104.4 6
80.0495 3703.6 3
92.0495 100950.5 107
93.0574 25580.9 27
94.0652 28748.3 30
99.0554 17957.3 19
107.0605 26178.7 27
108.0445 220543 235
121.0761 4385.9 4
131.0603 7349.3 7
132.0682 3683.5 3
133.0634 3452.5 3
145.0763 3772.8 4
146.0715 149225.8 159
147.0792 588069.8 628
148.0869 146414.4 156
156.0115 934774.4 999
160.087 408385.5 436
161.0014 8382.8 8
161.0709 12201.5 13
161.095 4007 4
163.0868 5078.9 5
172.087 14181.9 15
173.0589 2689.5 2
173.0712 2028.3 2
174.0789 1540.7 1
176.0278 30701.7 32
177.0118 5761.9 6
188.082 891379.2 952
190.0975 307695.2 328
193.0305 3497.9 3
194.0383 350841.3 374
236.049 25549.7 27
254.0596 413363.6 441
//
