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MassBank Record: MSBNK-HBM4EU-HB001654

Sulfamethoxazole; LC-ESI-ITFT; MS2; CE: 125%; R=15000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-HBM4EU-HB001654
RECORD_TITLE: Sulfamethoxazole; LC-ESI-ITFT; MS2; CE: 125%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 125% (nominal)
AC$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 5.599 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 189.1024
MS$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$SPLASH: splash10-0a4v-0900000000-25726046e88ffe067499
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0384 C5H5+ 1 65.0386 -2.19
  80.0493 C5H6N+ 1 80.0495 -2.3
  92.0495 C6H6N+ 1 92.0495 0.44
  93.0574 C6H7N+ 1 93.0573 0.76
  94.0652 C6H8N+ 1 94.0651 0.42
  99.0554 C4H7N2O+ 1 99.0553 0.73
  107.0604 C6H7N2+ 1 107.0604 0.18
  108.0444 C6H6NO+ 1 108.0444 0.19
  131.0605 C8H7N2+ 1 131.0604 0.59
  132.0685 C8H8N2+ 1 132.0682 2.44
  145.0762 C9H9N2+ 1 145.076 1.13
  146.0714 C8H8N3+ 1 146.0713 0.61
  147.0791 C8H9N3+ 1 147.0791 0.18
  148.0869 C8H10N3+ 1 148.0869 -0.13
  156.0114 C6H6NO2S+ 1 156.0114 0.34
  160.0869 C9H10N3+ 1 160.0869 0.08
  161.0016 C4H5N2O3S+ 1 161.0015 0.43
  161.0711 C9H9N2O+ 1 161.0709 1.27
  161.0946 C9H11N3+ 1 161.0947 -0.66
  163.0869 C9H11N2O+ 1 163.0866 1.74
  172.0869 C10H10N3+ 1 172.0869 -0.36
  176.0277 C8H6N3S+ 1 176.0277 0.21
  177.0126 C8H5N2OS+ 1 177.0117 4.99
  188.0819 C10H10N3O+ 1 188.0818 0.5
  190.0975 C10H12N3O+ 1 190.0975 -0.13
  194.0382 C8H8N3OS+ 1 194.0383 -0.17
  236.0491 C10H10N3O2S+ 1 236.0488 1.03
  254.0595 C10H12N3O3S+ 1 254.0594 0.61
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  65.0384 1325.4 3
  80.0493 2272 5
  92.0495 39956.9 101
  93.0574 10679.4 26
  94.0652 12205.2 30
  99.0554 8592.4 21
  107.0604 10173.1 25
  108.0444 96456.5 243
  131.0605 4673.8 11
  132.0685 1868.8 4
  145.0762 1826.5 4
  146.0714 57863.3 146
  147.0791 225643.4 570
  148.0869 52457 132
  156.0114 395215.2 999
  160.0869 164950.7 416
  161.0016 3237.3 8
  161.0711 3814.7 9
  161.0946 1131.1 2
  163.0869 1786.7 4
  172.0869 5035.6 12
  176.0277 12480 31
  177.0126 1234.9 3
  188.0819 347557.7 878
  190.0975 101764.2 257
  194.0382 126856.4 320
  236.0491 8720.4 22
  254.0595 4934.3 12
//

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