ACCESSION: MSBNK-HBM4EU-HB001618
RECORD_TITLE: Sulfamethoxazole; LC-ESI-ITFT; MS2; CE: 55%; 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 55% (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: splash10-0a4l-7900000000-1e5654fd5ffe9bf2e6a6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0384 C5H5+ 1 65.0386 -2.11
68.0493 C4H6N+ 1 68.0495 -2.23
72.0444 C3H6NO+ 1 72.0444 -0.41
80.0494 C5H6N+ 1 80.0495 -0.65
92.0495 C6H6N+ 1 92.0495 0.55
93.0573 C6H7N+ 1 93.0573 -0.05
94.0651 C6H8N+ 1 94.0651 0.26
99.0553 C4H7N2O+ 1 99.0553 0.32
107.0605 C6H7N2+ 1 107.0604 1.36
108.0444 C6H6NO+ 1 108.0444 0.19
110.06 C6H8NO+ 1 110.06 -0.01
120.0557 C6H6N3+ 1 120.0556 0.75
121.0761 C7H9N2+ 1 121.076 0.72
131.0602 C8H7N2+ 1 131.0604 -1.11
132.0685 C8H8N2+ 1 132.0682 1.9
146.0713 C8H8N3+ 1 146.0713 0.12
147.0791 C8H9N3+ 1 147.0791 0.21
148.087 C8H10N3+ 1 148.0869 0.51
156.0114 C6H6NO2S+ 1 156.0114 0.4
160.0869 C9H10N3+ 1 160.0869 0.1
161.0016 C4H5N2O3S+ 1 161.0015 0.24
173.0587 C9H7N3O+ 1 173.0584 1.85
176.028 C8H6N3S+ 1 176.0277 1.95
188.0819 C10H10N3O+ 1 188.0818 0.31
194.0386 C8H8N3OS+ 1 194.0383 1.67
254.0593 C10H12N3O3S+ 1 254.0594 -0.52
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
65.0384 42076.5 75
68.0493 1494 2
72.0444 1608.3 2
80.0494 6171.5 11
92.0495 556131.6 999
93.0573 128484.9 230
94.0651 9422.3 16
99.0553 135375.9 243
107.0605 15086.7 27
108.0444 509346.5 914
110.06 23896.4 42
120.0557 13335.8 23
121.0761 2558.4 4
131.0602 3428.2 6
132.0685 3186.2 5
146.0713 17815.5 32
147.0791 52191.6 93
148.087 7911.5 14
156.0114 321381 577
160.0869 79543.5 142
161.0016 6594.2 11
173.0587 1900 3
176.028 3650 6
188.0819 6040.3 10
194.0386 2012.2 3
254.0593 1687.8 3
//
