ACCESSION: MSBNK-HBM4EU-HB001646
RECORD_TITLE: Sulfamethoxazole; LC-ESI-ITFT; MS2; CE: 135%; 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 135% (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$CHROMATOGRAPHY: RETENTION_TIME 5.593 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 189.1021
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: splash10-014i-9000000000-577c7113e7ad74030f28
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0383 C4H5+ 1 53.0386 -4.74
54.0337 C3H4N+ 1 54.0338 -3.09
56.0492 C3H6N+ 1 56.0495 -4.97
65.0384 C5H5+ 1 65.0386 -2.8
66.0336 C4H4N+ 1 66.0338 -2.96
66.0462 C5H6+ 1 66.0464 -2.3
78.0339 C5H4N+ 1 78.0338 1.29
79.0415 C5H5N+ 1 79.0417 -1.58
80.0494 C5H6N+ 1 80.0495 -0.66
90.034 C6H4N+ 1 90.0338 1.97
91.0416 C6H5N+ 1 91.0417 -0.07
92.0495 C6H6N+ 1 92.0495 -0.07
93.0573 C6H7N+ 1 93.0573 -0.47
99.0552 C4H7N2O+ 1 99.0553 -0.54
105.0446 C6H5N2+ 1 105.0447 -1.57
107.0607 C6H7N2+ 1 107.0604 3.32
108.0444 C6H6NO+ 1 108.0444 -0.17
110.06 C6H8NO+ 1 110.06 -0.08
118.0527 C7H6N2+ 2 118.0525 1.24
119.0604 C7H7N2+ 1 119.0604 0.54
146.0712 C8H8N3+ 1 146.0713 -0.38
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
53.0383 13789.5 21
54.0337 2227.7 3
56.0492 2150.6 3
65.0384 643354.5 999
66.0336 14980.7 23
66.0462 16796.8 26
78.0339 2458 3
79.0415 2637.8 4
80.0494 243888.8 378
90.034 2924 4
91.0416 2201.4 3
92.0495 149279.8 231
93.0573 72860.3 113
99.0552 3479 5
105.0446 5084.1 7
107.0607 2521.8 3
108.0444 95622.7 148
110.06 11012.9 17
118.0527 1517 2
119.0604 2957.6 4
146.0712 6328.1 9
//
