ACCESSION: MSBNK-HBM4EU-HB001642
RECORD_TITLE: Sulfamethoxazole; LC-ESI-ITFT; MS2; CE: 95%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 95% (nominal)
AC$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 5.622 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$SPLASH: splash10-0a4v-0900000000-d25ec899c3884a6deead
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -1.39
  80.0497 C5H6N+ 1 80.0495 2.73
  92.0495 C6H6N+ 1 92.0495 0.65
  93.0573 C6H7N+ 1 93.0573 0.49
  94.0651 C6H8N+ 1 94.0651 0.16
  99.0553 C4H7N2O+ 1 99.0553 0.35
  107.0604 C6H7N2+ 1 107.0604 0.68
  108.0444 C6H6NO+ 1 108.0444 0.47
  121.0761 C7H9N2+ 1 121.076 0.87
  131.0604 C8H7N2+ 1 131.0604 -0.11
  132.0684 C8H8N2+ 1 132.0682 1.51
  133.0635 C7H7N3+ 1 133.0634 0.6
  145.0759 C9H9N2+ 1 145.076 -0.66
  146.0714 C8H8N3+ 1 146.0713 1.14
  147.0792 C8H9N3+ 1 147.0791 0.51
  148.0869 C8H10N3+ 1 148.0869 -0.02
  156.0115 C6H6NO2S+ 1 156.0114 0.59
  160.087 C9H10N3+ 1 160.0869 0.27
  161.0015 C4H5N2O3S+ 1 161.0015 -0.32
  161.071 C9H9N2O+ 1 161.0709 0.42
  161.0949 C9H11N3+ 1 161.0947 0.67
  163.0869 C9H11N2O+ 1 163.0866 1.94
  172.087 C10H10N3+ 1 172.0869 0.6
  173.0704 C10H9N2O+ 1 173.0709 -3.4
  176.0278 C8H6N3S+ 1 176.0277 0.66
  177.012 C8H5N2OS+ 1 177.0117 1.66
  188.082 C10H10N3O+ 1 188.0818 1.01
  190.0975 C10H12N3O+ 1 190.0975 0.22
  193.0304 C8H7N3OS+ 1 193.0304 0
  194.0383 C8H8N3OS+ 1 194.0383 0.32
  236.049 C10H10N3O2S+ 1 236.0488 0.72
  254.0595 C10H12N3O3S+ 1 254.0594 0.3
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  65.0385 5858.1 6
  80.0497 3125.9 3
  92.0495 94890.5 112
  93.0573 22654.2 26
  94.0651 23910 28
  99.0553 17102.8 20
  107.0604 24061.3 28
  108.0444 216778.3 256
  121.0761 4436.5 5
  131.0604 7952.8 9
  132.0684 3328.4 3
  133.0635 3513 4
  145.0759 2966.9 3
  146.0714 130639 154
  147.0792 509703.7 603
  148.0869 123963.4 146
  156.0115 843132.2 999
  160.087 373866.8 442
  161.0015 7694.5 9
  161.071 11577 13
  161.0949 3925 4
  163.0869 5060.4 5
  172.087 13530.3 16
  173.0704 2482.6 2
  176.0278 31723.3 37
  177.012 5036.5 5
  188.082 763497.8 904
  190.0975 237916.6 281
  193.0304 3611.1 4
  194.0383 306839.9 363
  236.049 15113.1 17
  254.0595 6782.2 8
//