ACCESSION: MSBNK-HBM4EU-HB001628
RECORD_TITLE: Sulfamethoxazole; LC-ESI-ITFT; MS2; CE: 85%; 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 85% (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$CHROMATOGRAPHY: RETENTION_TIME 5.582 min
AC$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: splash10-052f-9400000000-c9f07b4d2d3cce88eaf6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0384 C5H5+ 1 65.0386 -2.17
71.0601 C3H7N2+ 1 71.0604 -3.73
72.0443 C3H6NO+ 1 72.0444 -0.9
80.0494 C5H6N+ 1 80.0495 -0.46
92.0495 C6H6N+ 1 92.0495 0.22
93.0572 C6H7N+ 1 93.0573 -0.72
94.0651 C6H8N+ 1 94.0651 -0.16
99.0553 C4H7N2O+ 1 99.0553 -0.16
105.0448 C6H5N2+ 1 105.0447 0.37
106.0526 C6H6N2+ 1 106.0525 0.29
107.0604 C6H7N2+ 1 107.0604 0.67
108.0444 C6H6NO+ 1 108.0444 -0.05
110.06 C6H8NO+ 1 110.06 -0.36
118.052 C7H6N2+ 1 118.0525 -4.97
119.0605 C7H7N2+ 1 119.0604 0.73
120.0556 C6H6N3+ 1 120.0556 0
121.0761 C7H9N2+ 1 121.076 0.68
131.0604 C8H7N2+ 1 131.0604 0.5
132.0683 C8H8N2+ 1 132.0682 0.39
133.0634 C7H7N3+ 1 133.0634 -0.73
133.0758 C8H9N2+ 1 133.076 -1.9
143.0606 C9H7N2+ 1 143.0604 1.69
145.0635 C8H7N3+ 1 145.0634 0.32
146.0713 C8H8N3+ 1 146.0713 0.1
147.0791 C8H9N3+ 1 147.0791 -0.12
156.0114 C6H6NO2S+ 1 156.0114 0.31
159.0786 C9H9N3+ 1 159.0791 -3.14
160.087 C9H10N3+ 1 160.0869 0.21
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
65.0384 253554.6 303
71.0601 1983 2
72.0443 8867.5 10
80.0494 65902.1 78
92.0495 834994.4 999
93.0572 149488.2 178
94.0651 6233.2 7
99.0553 87388.7 104
105.0448 2079.5 2
106.0526 4198.5 5
107.0604 19668 23
108.0444 537117.9 642
110.06 78789.7 94
118.052 1953.5 2
119.0605 4390.6 5
120.0556 11015.1 13
121.0761 1652.8 1
131.0604 2536.1 3
132.0683 2059.2 2
133.0634 1961.7 2
133.0758 1725.9 2
143.0606 2534 3
145.0635 1968.6 2
146.0713 23311.7 27
147.0791 16600 19
156.0114 9815.7 11
159.0786 1716.8 2
160.087 13646.9 16
//
