ACCESSION: MSBNK-HBM4EU-HB001654
RECORD_TITLE: Sulfamethoxazole; LC-ESI-ITFT; MS2; CE: 125%; 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 125% (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$CHROMATOGRAPHY: RETENTION_TIME 5.599 min
AC$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-0900000000-25726046e88ffe067499
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0384 C5H5+ 1 65.0386 -2.19
80.0493 C5H6N+ 1 80.0495 -2.3
92.0495 C6H6N+ 1 92.0495 0.44
93.0574 C6H7N+ 1 93.0573 0.76
94.0652 C6H8N+ 1 94.0651 0.42
99.0554 C4H7N2O+ 1 99.0553 0.73
107.0604 C6H7N2+ 1 107.0604 0.18
108.0444 C6H6NO+ 1 108.0444 0.19
131.0605 C8H7N2+ 1 131.0604 0.59
132.0685 C8H8N2+ 1 132.0682 2.44
145.0762 C9H9N2+ 1 145.076 1.13
146.0714 C8H8N3+ 1 146.0713 0.61
147.0791 C8H9N3+ 1 147.0791 0.18
148.0869 C8H10N3+ 1 148.0869 -0.13
156.0114 C6H6NO2S+ 1 156.0114 0.34
160.0869 C9H10N3+ 1 160.0869 0.08
161.0016 C4H5N2O3S+ 1 161.0015 0.43
161.0711 C9H9N2O+ 1 161.0709 1.27
161.0946 C9H11N3+ 1 161.0947 -0.66
163.0869 C9H11N2O+ 1 163.0866 1.74
172.0869 C10H10N3+ 1 172.0869 -0.36
176.0277 C8H6N3S+ 1 176.0277 0.21
177.0126 C8H5N2OS+ 1 177.0117 4.99
188.0819 C10H10N3O+ 1 188.0818 0.5
190.0975 C10H12N3O+ 1 190.0975 -0.13
194.0382 C8H8N3OS+ 1 194.0383 -0.17
236.0491 C10H10N3O2S+ 1 236.0488 1.03
254.0595 C10H12N3O3S+ 1 254.0594 0.61
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
65.0384 1325.4 3
80.0493 2272 5
92.0495 39956.9 101
93.0574 10679.4 26
94.0652 12205.2 30
99.0554 8592.4 21
107.0604 10173.1 25
108.0444 96456.5 243
131.0605 4673.8 11
132.0685 1868.8 4
145.0762 1826.5 4
146.0714 57863.3 146
147.0791 225643.4 570
148.0869 52457 132
156.0114 395215.2 999
160.0869 164950.7 416
161.0016 3237.3 8
161.0711 3814.7 9
161.0946 1131.1 2
163.0869 1786.7 4
172.0869 5035.6 12
176.0277 12480 31
177.0126 1234.9 3
188.0819 347557.7 878
190.0975 101764.2 257
194.0382 126856.4 320
236.0491 8720.4 22
254.0595 4934.3 12
//
