ACCESSION: MSBNK-HBM4EU-HB001637
RECORD_TITLE: Sulfamethoxazole; LC-ESI-ITFT; MS2; CE: 80%; 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 80% (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$CHROMATOGRAPHY: RETENTION_TIME 5.629 min
AC$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: splash10-0a4v-0900000000-ef3d8ab7a2adb2c40dd9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0384 C5H5+ 1 65.0386 -2.03
80.0495 C5H6N+ 1 80.0495 0.84
92.0496 C6H6N+ 1 92.0495 0.94
93.0574 C6H7N+ 1 93.0573 0.75
94.0652 C6H8N+ 1 94.0651 0.9
99.0554 C4H7N2O+ 1 99.0553 0.8
107.0605 C6H7N2+ 1 107.0604 1.45
108.0445 C6H6NO+ 1 108.0444 0.89
121.0763 C7H9N2+ 1 121.076 2.55
131.0605 C8H7N2+ 1 131.0604 1.17
132.0683 C8H8N2+ 1 132.0682 0.7
133.0637 C7H7N3+ 1 133.0634 1.76
145.0764 C9H9N2+ 1 145.076 2.27
146.0715 C8H8N3+ 1 146.0713 1.54
147.0793 C8H9N3+ 1 147.0791 1.12
148.087 C8H10N3+ 1 148.0869 0.39
156.0116 C6H6NO2S+ 1 156.0114 1.16
160.087 C9H10N3+ 1 160.0869 0.68
161.0017 C4H5N2O3S+ 1 161.0015 0.82
161.071 C9H9N2O+ 1 161.0709 0.61
161.0947 C9H11N3+ 1 161.0947 -0.09
163.0866 C9H11N2O+ 1 163.0866 -0.24
172.0871 C10H10N3+ 1 172.0869 0.93
176.028 C8H6N3S+ 1 176.0277 1.48
177.0119 C8H5N2OS+ 1 177.0117 0.84
188.0821 C10H10N3O+ 1 188.0818 1.43
190.0976 C10H12N3O+ 1 190.0975 0.72
193.0307 C8H7N3OS+ 1 193.0304 1.53
194.0384 C8H8N3OS+ 1 194.0383 0.59
236.0492 C10H10N3O2S+ 1 236.0488 1.54
254.0597 C10H12N3O3S+ 1 254.0594 1.27
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
65.0384 4919.1 5
80.0495 3895.3 4
92.0496 94807.5 111
93.0574 23279 27
94.0652 23313.9 27
99.0554 16647 19
107.0605 23054.8 27
108.0445 210144.3 248
121.0763 4688.5 5
131.0605 9044.7 10
132.0683 3775.8 4
133.0637 2856 3
145.0764 3642 4
146.0715 127781 150
147.0793 509664.4 601
148.087 122400.8 144
156.0116 846013.5 999
160.087 374884.2 442
161.0017 10495.9 12
161.071 11558.2 13
161.0947 2806.3 3
163.0866 4693.7 5
172.0871 14011 16
176.028 31305.7 36
177.0119 4892.4 5
188.0821 768079.9 906
190.0976 240130.2 283
193.0307 1362.6 1
194.0384 318448.3 376
236.0492 15950.5 18
254.0597 6847 8
//
