ACCESSION: MSBNK-HBM4EU-HB001626
RECORD_TITLE: Sulfamethoxazole; LC-ESI-ITFT; MS2; CE: 75%; 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 75% (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-9500000000-f4f52f1d9bbc7b721ec6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0384 C5H5+ 1 65.0386 -2.28
71.0604 C3H7N2+ 1 71.0604 0.24
72.0443 C3H6NO+ 1 72.0444 -0.69
80.0495 C5H6N+ 1 80.0495 -0.18
92.0495 C6H6N+ 1 92.0495 0.14
93.0572 C6H7N+ 1 93.0573 -0.8
94.0651 C6H8N+ 1 94.0651 -0.65
99.0553 C4H7N2O+ 1 99.0553 -0.24
107.0605 C6H7N2+ 1 107.0604 0.74
108.0444 C6H6NO+ 1 108.0444 -0.12
110.06 C6H8NO+ 1 110.06 -0.57
118.0531 C7H6N2+ 2 118.0525 4.72
119.0603 C7H7N2+ 1 119.0604 -0.81
120.0557 C6H6N3+ 1 120.0556 0.25
121.076 C7H9N2+ 1 121.076 -0.08
131.0602 C8H7N2+ 1 131.0604 -1.02
132.0683 C8H8N2+ 1 132.0682 0.73
133.0633 C7H7N3+ 1 133.0634 -0.84
133.076 C8H9N2+ 1 133.076 -0.52
143.0604 C9H7N2+ 1 143.0604 0.09
145.0632 C8H7N3+ 1 145.0634 -2
146.0713 C8H8N3+ 1 146.0713 0.2
147.0791 C8H9N3+ 1 147.0791 -0.32
148.0871 C8H10N3+ 1 148.0869 1.22
156.0114 C6H6NO2S+ 1 156.0114 -0.08
159.0792 C9H9N3+ 1 159.0791 0.5
160.0869 C9H10N3+ 1 160.0869 -0.07
161.0013 C4H5N2O3S+ 1 161.0015 -1.54
173.0585 C9H7N3O+ 1 173.0584 0.83
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
65.0384 159340 167
71.0604 1813.4 1
72.0443 6765.6 7
80.0495 39022.4 41
92.0495 950440.4 999
93.0572 161151.5 169
94.0651 6595.1 6
99.0553 125081.1 131
107.0605 24791.4 26
108.0444 657509.1 691
110.06 77772 81
118.0531 1517.4 1
119.0603 2968.7 3
120.0557 15818.6 16
121.076 2465.4 2
131.0602 4532.1 4
132.0683 4761.8 5
133.0633 2120.6 2
133.076 2316.5 2
143.0604 2732.4 2
145.0632 2663 2
146.0713 25387.9 26
147.0791 32906 34
148.0871 2352.6 2
156.0114 42723.9 44
159.0792 1800.4 1
160.0869 32950.4 34
161.0013 2850.2 2
173.0585 2483 2
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