ACCESSION: MSBNK-HBM4EU-HB001621
RECORD_TITLE: Sulfamethoxazole; LC-ESI-ITFT; MS2; CE: 70%; 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 70% (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$CHROMATOGRAPHY: RETENTION_TIME 5.620 min
AC$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-9600000000-faafa2bed5230bc2b082
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0384 C5H5+ 1 65.0386 -3.17
72.0442 C3H6NO+ 1 72.0444 -2.07
80.0494 C5H6N+ 1 80.0495 -0.51
92.0495 C6H6N+ 1 92.0495 0.28
93.0572 C6H7N+ 1 93.0573 -0.72
94.0651 C6H8N+ 1 94.0651 -0.47
99.0553 C4H7N2O+ 1 99.0553 -0.1
107.0605 C6H7N2+ 1 107.0604 1.1
108.0444 C6H6NO+ 1 108.0444 0.1
110.06 C6H8NO+ 1 110.06 -0.34
119.0603 C7H7N2+ 1 119.0604 -0.59
120.0556 C6H6N3+ 1 120.0556 -0.11
121.0762 C7H9N2+ 1 121.076 1.7
131.0604 C8H7N2+ 1 131.0604 0.14
132.0682 C8H8N2+ 1 132.0682 0.37
133.0761 C8H9N2+ 1 133.076 0.71
143.0604 C9H7N2+ 1 143.0604 -0.05
145.064 C8H7N3+ 1 145.0634 3.65
146.0713 C8H8N3+ 1 146.0713 0.06
147.0791 C8H9N3+ 1 147.0791 0.06
148.0868 C8H10N3+ 1 148.0869 -0.78
156.0114 C6H6NO2S+ 1 156.0114 0.07
159.0799 C9H9N3+ 1 159.0791 4.78
160.0869 C9H10N3+ 1 160.0869 -0.02
161.0013 C4H5N2O3S+ 1 161.0015 -1.38
173.0584 C9H7N3O+ 1 173.0584 0.03
176.0278 C8H6N3S+ 1 176.0277 0.61
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
65.0384 100925.3 123
72.0442 4968 6
80.0494 20723.3 25
92.0495 817021.1 999
93.0572 146505.9 179
94.0651 6466.3 7
99.0553 125009.5 152
107.0605 21074.8 25
108.0444 595275.6 727
110.06 62239.3 76
119.0603 1853.4 2
120.0556 16733 20
121.0762 2388.6 2
131.0604 3349.1 4
132.0682 2520.3 3
133.0761 1652.7 2
143.0604 3524 4
145.064 1685.2 2
146.0713 21624.3 26
147.0791 35036.5 42
148.0868 2930.7 3
156.0114 70020.8 85
159.0799 1272.6 1
160.0869 40138.3 49
161.0013 3996.7 4
173.0584 1970.6 2
176.0278 2655.2 3
//
