ACCESSION: MSBNK-HBM4EU-HB001633
RECORD_TITLE: Sulfamethoxazole; LC-ESI-ITFT; MS2; CE: 110%; 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 110% (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$CHROMATOGRAPHY: RETENTION_TIME 5.617 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 189.1023
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: splash10-014l-9200000000-153f328055034963ecf5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0384 C4H5+ 1 53.0386 -3.49
65.0384 C5H5+ 1 65.0386 -2.13
66.0337 C4H4N+ 1 66.0338 -2.42
66.0463 C5H6+ 1 66.0464 -1.19
71.0603 C3H7N2+ 1 71.0604 -1.25
72.0443 C3H6NO+ 1 72.0444 -0.77
79.0418 C5H5N+ 1 79.0417 1.27
80.0495 C5H6N+ 1 80.0495 -0.04
90.0339 C6H4N+ 1 90.0338 0.73
92.0495 C6H6N+ 1 92.0495 0.44
93.0573 C6H7N+ 1 93.0573 -0.16
94.065 C6H8N+ 1 94.0651 -1.3
99.0553 C4H7N2O+ 1 99.0553 -0.04
105.0447 C6H5N2+ 1 105.0447 -0.63
106.0526 C6H6N2+ 1 106.0525 0.1
107.0605 C6H7N2+ 1 107.0604 0.83
108.0444 C6H6NO+ 1 108.0444 0.26
110.06 C6H8NO+ 1 110.06 -0.05
118.0526 C7H6N2+ 1 118.0525 0.18
119.0604 C7H7N2+ 1 119.0604 -0.05
120.0558 C6H6N3+ 2 120.0556 1.24
131.0606 C8H7N2+ 1 131.0604 1.51
133.0631 C7H7N3+ 1 133.0634 -2.86
143.0598 C9H7N2+ 1 143.0604 -3.87
146.0715 C8H8N3+ 1 146.0713 1.36
147.0791 C8H9N3+ 1 147.0791 -0.1
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
53.0384 1500.5 3
65.0384 480293 999
66.0337 6652.2 13
66.0463 4171.6 8
71.0603 1529.8 3
72.0443 5036.5 10
79.0418 2272 4
80.0495 161423.6 335
90.0339 2461.4 5
92.0495 364347.6 757
93.0573 101053.5 210
94.065 2343.6 4
99.0553 18792.3 39
105.0447 3900.3 8
106.0526 2487.3 5
107.0605 7909.8 16
108.0444 233538.2 485
110.06 33910.2 70
118.0526 2685 5
119.0604 4183.4 8
120.0558 2593.9 5
131.0606 1824.2 3
133.0631 1729.9 3
143.0598 1598.5 3
146.0715 11959.7 24
147.0791 1783.7 3
//
