ACCESSION: MSBNK-HBM4EU-HB001635
RECORD_TITLE: Sulfamethoxazole; LC-ESI-ITFT; MS2; CE: 120%; 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 120% (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-9100000000-b7662837e41e1d06acb5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0383 C4H5+ 1 53.0386 -4.64
65.0384 C5H5+ 1 65.0386 -2.48
66.0337 C4H4N+ 1 66.0338 -2.3
66.0463 C5H6+ 1 66.0464 -2.11
72.0444 C3H6NO+ 1 72.0444 0.5
77.0386 C6H5+ 1 77.0386 -0.21
79.0417 C5H5N+ 1 79.0417 0.5
80.0494 C5H6N+ 1 80.0495 -0.33
90.0337 C6H4N+ 1 90.0338 -1.81
92.0495 C6H6N+ 1 92.0495 0.27
93.0573 C6H7N+ 1 93.0573 -0.32
94.065 C6H8N+ 1 94.0651 -0.82
99.0552 C4H7N2O+ 1 99.0553 -0.42
104.0493 C7H6N+ 1 104.0495 -1.63
105.0448 C6H5N2+ 1 105.0447 0.96
106.0527 C6H6N2+ 1 106.0525 1.11
107.0605 C6H7N2+ 1 107.0604 1.47
108.0444 C6H6NO+ 1 108.0444 -0.03
110.06 C6H8NO+ 1 110.06 -0.05
118.0525 C7H6N2+ 1 118.0525 -0.79
119.0605 C7H7N2+ 1 119.0604 1.36
132.0684 C8H8N2+ 1 132.0682 1.49
146.0712 C8H8N3+ 1 146.0713 -0.52
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
53.0383 3913.1 8
65.0384 445405.7 999
66.0337 8030.6 18
66.0463 6308.1 14
72.0444 2210.9 4
77.0386 1588 3
79.0417 2321.3 5
80.0494 165498.1 371
90.0337 2546.4 5
92.0495 202367.3 453
93.0573 71878.1 161
94.065 1557.2 3
99.0552 6904.6 15
104.0493 1457.4 3
105.0448 3670.6 8
106.0527 1980 4
107.0605 3880.6 8
108.0444 133669.9 299
110.06 15499 34
118.0525 3081.4 6
119.0605 2742.6 6
132.0684 1516.7 3
146.0712 7556.1 16
//
