ACCESSION: MSBNK-HBM4EU-HB001623
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$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.620 min
AC$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-9500000000-0a8e02e193ad9f58663b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0384 C5H5+ 1 65.0386 -2.58
71.0603 C3H7N2+ 1 71.0604 -0.88
72.0443 C3H6NO+ 1 72.0444 -0.8
80.0495 C5H6N+ 1 80.0495 -0.03
92.0496 C6H6N+ 1 92.0495 0.86
93.0573 C6H7N+ 1 93.0573 -0.06
94.0651 C6H8N+ 1 94.0651 0.01
99.0554 C4H7N2O+ 1 99.0553 0.67
107.0605 C6H7N2+ 1 107.0604 1.17
108.0445 C6H6NO+ 1 108.0444 0.74
110.0601 C6H8NO+ 1 110.06 0.49
118.0529 C7H6N2+ 2 118.0525 3.07
119.0605 C7H7N2+ 1 119.0604 1.26
120.0557 C6H6N3+ 2 120.0556 0.78
121.0765 C7H9N2+ 1 121.076 3.78
131.0601 C8H7N2+ 1 131.0604 -1.72
132.0682 C8H8N2+ 1 132.0682 -0.32
133.0761 C8H9N2+ 1 133.076 0.37
143.0605 C9H7N2+ 1 143.0604 0.91
145.0629 C8H7N3+ 1 145.0634 -3.51
146.0714 C8H8N3+ 1 146.0713 0.69
147.0792 C8H9N3+ 1 147.0791 0.68
148.0864 C8H10N3+ 1 148.0869 -3.25
156.0115 C6H6NO2S+ 1 156.0114 0.56
159.0788 C9H9N3+ 1 159.0791 -1.65
160.087 C9H10N3+ 1 160.0869 0.56
161.0015 C4H5N2O3S+ 1 161.0015 -0.15
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
65.0384 164479.4 221
71.0603 2038 2
72.0443 6380.9 8
80.0495 39242.6 52
92.0496 741458.4 999
93.0573 126443.5 170
94.0651 6148 8
99.0554 87050 117
107.0605 17451.8 23
108.0445 485204.9 653
110.0601 67638.6 91
118.0529 1228.5 1
119.0605 3903 5
120.0557 12177.8 16
121.0765 1532.4 2
131.0601 2827.2 3
132.0682 2328.5 3
133.0761 1758.2 2
143.0605 2936.1 3
145.0629 1411.8 1
146.0714 19895.8 26
147.0792 20271.9 27
148.0864 1048.3 1
156.0115 16654.6 22
159.0788 1619 2
160.087 18281.9 24
161.0015 1676.5 2
//
