ACCESSION: MSBNK-HBM4EU-HB001603
RECORD_TITLE: Sulfamethoxazole; LC-ESI-ITFT; MS2; CE: 20%; 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$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20% (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$CHROMATOGRAPHY: RETENTION_TIME 5.654 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 254.0592
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: splash10-0udi-0290000000-6e16bf93356e02f404a0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
92.0495 C6H6N+ 1 92.0495 -0.1
93.0572 C6H7N+ 1 93.0573 -0.71
94.0651 C6H8N+ 1 94.0651 -0.43
99.0552 C4H7N2O+ 1 99.0553 -0.94
107.0603 C6H7N2+ 1 107.0604 -0.25
108.0443 C6H6NO+ 1 108.0444 -0.46
146.0712 C8H8N3+ 1 146.0713 -0.78
147.079 C8H9N3+ 1 147.0791 -0.97
148.0867 C8H10N3+ 1 148.0869 -1.25
156.0113 C6H6NO2S+ 1 156.0114 -0.36
160.0868 C9H10N3+ 1 160.0869 -0.5
161.0017 C4H5N2O3S+ 1 161.0015 1.07
188.0817 C10H10N3O+ 1 188.0818 -0.56
190.0974 C10H12N3O+ 1 190.0975 -0.58
194.0382 C8H8N3OS+ 1 194.0383 -0.08
236.0493 C10H10N3O2S+ 1 236.0488 2.05
254.0593 C10H12N3O3S+ 1 254.0594 -0.31
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
92.0495 20997.9 15
93.0572 22896.7 17
94.0651 9773.7 7
99.0552 22124.5 16
107.0603 5329.3 3
108.0443 38250.9 28
146.0712 7694.6 5
147.079 36114.6 27
148.0867 11840.3 8
156.0113 185407.5 138
160.0868 30543.2 22
161.0017 1454.7 1
188.0817 49638.9 37
190.0974 41333.7 30
194.0382 15844.3 11
236.0493 4124.6 3
254.0593 1334198.4 999
//
