ACCESSION: MSBNK-HBM4EU-HB001609
RECORD_TITLE: Sulfamethoxazole; LC-ESI-ITFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30% (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$CHROMATOGRAPHY: RETENTION_TIME 5.487 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 189.102
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: splash10-0zg0-0930000000-43106ab2b82aa281c773
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0385 C5H5+ 1 65.0386 -1.2
80.0496 C5H6N+ 1 80.0495 1.05
92.0495 C6H6N+ 1 92.0495 0.5
93.0574 C6H7N+ 1 93.0573 0.55
94.0652 C6H8N+ 1 94.0651 0.43
99.0554 C4H7N2O+ 1 99.0553 1.18
107.0605 C6H7N2+ 1 107.0604 1.06
108.0444 C6H6NO+ 1 108.0444 0.45
121.0762 C7H9N2+ 1 121.076 1.43
131.0604 C8H7N2+ 1 131.0604 -0.11
132.0684 C8H8N2+ 1 132.0682 1.28
145.0764 C9H9N2+ 1 145.076 2.44
146.0714 C8H8N3+ 1 146.0713 1.08
147.0792 C8H9N3+ 1 147.0791 0.75
148.0869 C8H10N3+ 1 148.0869 0.11
156.0115 C6H6NO2S+ 1 156.0114 0.64
160.087 C9H10N3+ 1 160.0869 0.22
161.0015 C4H5N2O3S+ 1 161.0015 -0.5
161.071 C9H9N2O+ 1 161.0709 0.24
161.0949 C9H11N3+ 1 161.0947 0.96
163.0866 C9H11N2O+ 1 163.0866 0.11
172.087 C10H10N3+ 1 172.0869 0.38
176.0278 C8H6N3S+ 1 176.0277 0.55
177.0117 C8H5N2OS+ 1 177.0117 0.06
188.082 C10H10N3O+ 1 188.0818 0.87
190.0975 C10H12N3O+ 1 190.0975 0.29
194.0383 C8H8N3OS+ 1 194.0383 0.26
236.049 C10H10N3O2S+ 1 236.0488 0.93
254.0595 C10H12N3O3S+ 1 254.0594 0.48
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
65.0385 3283.9 2
80.0496 2933.2 2
92.0495 68681.1 58
93.0574 16711.5 14
94.0652 18901.1 16
99.0554 13057.1 11
107.0605 18030.1 15
108.0444 150128.9 128
121.0762 3291.5 2
131.0604 4846.4 4
132.0684 2268.1 1
145.0764 2066 1
146.0714 96469.4 82
147.0792 395157.4 336
148.0869 93953.6 80
156.0115 650190.2 554
160.087 276908.1 236
161.0015 5288.8 4
161.071 8882.4 7
161.0949 3162.8 2
163.0866 3767.9 3
172.087 11045.5 9
176.0278 24279 20
177.0117 3982.4 3
188.082 603079 514
190.0975 217579.5 185
194.0383 242575.6 206
236.049 20666.3 17
254.0595 1171488.5 999
//
