ACCESSION: MSBNK-HBM4EU-HB001639
RECORD_TITLE: Sulfamethoxazole; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90% (nominal)
AC$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$SPLASH: splash10-0a4v-0900000000-92631918c8399b348c83
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0384 C5H5+ 1 65.0386 -2.5
  80.0496 C5H6N+ 1 80.0495 1.03
  92.0495 C6H6N+ 1 92.0495 0.61
  93.0573 C6H7N+ 1 93.0573 0.34
  94.0651 C6H8N+ 1 94.0651 0.25
  99.0554 C4H7N2O+ 1 99.0553 0.64
  107.0605 C6H7N2+ 1 107.0604 0.88
  108.0445 C6H6NO+ 1 108.0444 0.6
  121.0761 C7H9N2+ 1 121.076 0.85
  131.0605 C8H7N2+ 1 131.0604 1.17
  132.0683 C8H8N2+ 1 132.0682 0.93
  133.0637 C7H7N3+ 1 133.0634 2.1
  145.0763 C9H9N2+ 1 145.076 1.74
  146.0715 C8H8N3+ 1 146.0713 1.23
  147.0792 C8H9N3+ 1 147.0791 0.81
  148.087 C8H10N3+ 1 148.0869 0.18
  156.0115 C6H6NO2S+ 1 156.0114 0.86
  160.087 C9H10N3+ 1 160.0869 0.39
  161.0014 C4H5N2O3S+ 1 161.0015 -0.69
  161.071 C9H9N2O+ 1 161.0709 0.61
  161.095 C9H11N3+ 1 161.0947 1.43
  163.0866 C9H11N2O+ 1 163.0866 -0.24
  169.0049 C4H3N5OS+ 1 169.0053 -2.15
  172.0871 C10H10N3+ 1 172.0869 0.84
  176.0278 C8H6N3S+ 1 176.0277 0.79
  177.0118 C8H5N2OS+ 1 177.0117 0.66
  188.082 C10H10N3O+ 1 188.0818 1.11
  190.0975 C10H12N3O+ 1 190.0975 0.32
  193.0305 C8H7N3OS+ 1 193.0304 0.5
  194.0383 C8H8N3OS+ 1 194.0383 0.36
  236.0491 C10H10N3O2S+ 1 236.0488 1.02
  254.0598 C10H12N3O3S+ 1 254.0594 1.57
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  65.0384 4171.5 5
  80.0496 2581.9 3
  92.0495 78659.1 106
  93.0573 24402 33
  94.0651 20463.7 27
  99.0554 13278.6 18
  107.0605 19992.4 27
  108.0445 180241.7 244
  121.0761 3255.8 4
  131.0605 6834.3 9
  132.0683 3055.2 4
  133.0637 1674.9 2
  145.0763 3704.2 5
  146.0715 112615.6 153
  147.0792 443273.3 602
  148.087 109809.9 149
  156.0115 734964.9 999
  160.087 320019.3 434
  161.0014 7385 10
  161.071 8791.3 11
  161.095 2782.1 3
  163.0866 4176.5 5
  169.0049 1275.6 1
  172.0871 12103.2 16
  176.0278 26809.7 36
  177.0118 4632.8 6
  188.082 669643.4 910
  190.0975 209443.7 284
  193.0305 2308.8 3
  194.0383 267830 364
  236.0491 14353.7 19
  254.0598 7807.3 10
//