MassBank Record: EQ364753



 Albendazole sulfone; LC-ESI-QFT; MS2; CE: 45; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ364753
RECORD_TITLE: Albendazole sulfone; LC-ESI-QFT; MS2; CE: 45; R=35000; [M-H]-
DATE: 2015.08.26
AUTHORS: Stravs MDepartment of Environmental Chemistry, Eawag and Thomaidis N, University of Athens, Schymanski EDepartment of Environmental Chemistry, Eawag and Thomaidis N, University of Athens, Singer HDepartment of Environmental Chemistry, Eawag and Thomaidis N, University of Athens, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3647

CH$NAME: Albendazole sulfone CH$NAME: methyl N-(6-propylsulfonyl-1H-benzimidazol-2-yl)carbamate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C12H15N3O4S CH$EXACT_MASS: 297.07833 CH$SMILES: CCCS(=O)(=O)C1=CC2=C(C=C1)N=C(N2)NC(=O)OC CH$IUPAC: InChI=1S/C12H15N3O4S/c1-3-6-20(17,18)8-4-5-9-10(7-8)14-11(13-9)15-12(16)19-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) CH$LINK: CAS 75184-71-3 CH$LINK: CHEBI 80620 CH$LINK: KEGG C16626 CH$LINK: PUBCHEM 53174 CH$LINK: INCHIKEY CLSJYOLYMZNKJB-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 48031
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 5.7 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 264.0444 MS$FOCUSED_ION: PRECURSOR_M/Z 296.0711 MS$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$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-03di-0690000000-5ef27baadffc6d2e54b3 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0145 C3HN2- 1 65.0145 -0.49 65.9985 C3NO- 1 65.9985 0.04 68.0016 C2N2O- 1 68.0016 0.42 89.0145 C5HN2- 1 89.0145 -0.02 90.0223 C5H2N2- 1 90.0223 -0.41 92.0254 C4H2N3- 1 92.0254 -0.33 93.0094 C4HN2O- 1 93.0094 -0.71 95.025 C4H3N2O- 1 95.0251 -0.38 102.0223 C6H2N2- 1 102.0223 -0.75 105.0332 C5H3N3- 1 105.0332 -0.53 106.0172 C5H2N2O- 1 106.0173 -0.48 120.0091 C6H2NO2- 1 120.0091 -0.35 132.0203 C6H2N3O- 1 132.0203 -0.65 133.0282 C6H3N3O- 1 133.0282 0 134.012 C6H2N2O2- 1 134.0122 -1.24 134.036 C6H4N3O- 1 134.036 -0.11 136.0151 C5H2N3O2- 1 136.0152 -1.1 145.0282 C7H3N3O- 2 145.0282 0.34 149.023 C6H3N3O2- 1 149.0231 -0.44 157.0281 C8H3N3O- 2 157.0282 -0.13 158.036 C8H4N3O- 2 158.036 -0.22 160.0153 C7H2N3O2- 1 160.0152 0.06 161.023 C7H3N3O2- 1 161.0231 -0.4 162.031 C7H4N3O2- 1 162.0309 0.62 173.023 C8H3N3O2- 1 173.0231 -0.43 188.0101 C8H2N3O3- 1 188.0102 -0.13 189.0181 C8H3N3O3- 1 189.018 0.85 189.0543 C9H7N3O2- 1 189.0544 -0.4 192.0419 C8H6N3O3- 2 192.0415 2.27 205.0493 C9H7N3O3- 1 205.0493 0.1 206.0031 C8H4N3O2S- 1 206.003 0.77 220.9901 C8H3N3O3S- 1 220.9901 0.13 221.9979 C8H4N3O3S- 1 221.9979 -0.07 264.0449 C11H10N3O3S- 1 264.0448 0.21 296.0707 C12H14N3O4S- 1 296.0711 -1.18 PK$NUM_PEAK: 35 PK$PEAK: m/z int. rel.int. 65.0145 103843.2 8 65.9985 94027.8 7 68.0016 35158.9 2 89.0145 26253.1 2 90.0223 82476.2 6 92.0254 137913 10 93.0094 25751 2 95.025 218694.6 17 102.0223 22381.9 1 105.0332 41842.5 3 106.0172 879800.6 69 120.0091 66981.6 5 132.0203 55984.6 4 133.0282 2511885 197 134.012 30597.2 2 134.036 26743.1 2 136.0151 57512.6 4 145.0282 102334.9 8 149.023 397864.5 31 157.0281 5415835.5 425 158.036 595969.5 46 160.0153 1065820.9 83 161.023 176045.4 13 162.031 36761.1 2 173.023 600239.6 47 188.0101 30880.3 2 189.0181 74221.4 5 189.0543 290367 22 192.0419 41609 3 205.0493 20805.1 1 206.0031 15889.8 1 220.9901 3295902.5 259 221.9979 483650 38 264.0449 12703081 999 296.0707 117292.1 9 //