ACCESSION: MSBNK-HBM4EU-HB001613
RECORD_TITLE: Sulfamethoxazole; LC-ESI-ITFT; MS2; CE: 50%; 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 50% (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$CHROMATOGRAPHY: RETENTION_TIME 5.886 min
AC$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: splash10-0a4l-5900000000-fa221b6d1fb2cabe817c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0384 C5H5+ 1 65.0386 -2.74
80.0493 C5H6N+ 1 80.0495 -1.62
92.0495 C6H6N+ 1 92.0495 0.13
93.0573 C6H7N+ 1 93.0573 -0.36
94.0652 C6H8N+ 1 94.0651 0.86
99.0553 C4H7N2O+ 1 99.0553 -0.1
107.0603 C6H7N2+ 1 107.0604 -0.99
108.0444 C6H6NO+ 1 108.0444 -0.06
110.06 C6H8NO+ 1 110.06 -0.03
120.0555 C6H6N3+ 1 120.0556 -0.82
131.0602 C8H7N2+ 1 131.0604 -1.17
146.0712 C8H8N3+ 1 146.0713 -0.35
147.0791 C8H9N3+ 1 147.0791 -0.14
148.0871 C8H10N3+ 1 148.0869 0.89
156.0114 C6H6NO2S+ 1 156.0114 0.07
160.0869 C9H10N3+ 1 160.0869 -0.26
161.0013 C4H5N2O3S+ 1 161.0015 -1.24
176.0277 C8H6N3S+ 1 176.0277 0.27
188.0817 C10H10N3O+ 1 188.0818 -0.58
254.0592 C10H12N3O3S+ 1 254.0594 -0.93
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
65.0384 11503.1 60
80.0493 1132.6 5
92.0495 183320.5 958
93.0573 51551 269
94.0652 4072.5 21
99.0553 56630.6 296
107.0603 6189.1 32
108.0444 183905.3 961
110.06 6853.9 35
120.0555 3275.3 17
131.0602 1915.7 10
146.0712 7787.3 40
147.0791 24258.1 126
148.0871 4769 24
156.0114 191092.2 999
160.0869 32722.1 171
161.0013 3532.3 18
176.0277 1461.6 7
188.0817 5242.6 27
254.0592 1675.9 8
//
