MassBank Record: EQ364755



 Albendazole sulfone; LC-ESI-QFT; MS2; CE: 75; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ364755
RECORD_TITLE: Albendazole sulfone; LC-ESI-QFT; MS2; CE: 75; 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 75 (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: splash10-0a4i-0900000000-14e3ece0959c3970ed68 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 64.0066 C3N2- 1 64.0067 -0.73 65.0145 C3HN2- 1 65.0145 -0.33 65.9985 C3NO- 1 65.9985 -0.26 68.0015 C2N2O- 1 68.0016 -1.05 78.0224 C4H2N2- 1 78.0223 0.3 89.0145 C5HN2- 1 89.0145 0.21 89.9985 C5NO- 1 89.9985 -0.41 90.0223 C5H2N2- 1 90.0223 -0.52 91.0063 C5HNO- 1 91.0064 -0.79 92.0254 C4H2N3- 1 92.0254 -0.44 93.0093 C4HN2O- 1 93.0094 -1.14 95.025 C4H3N2O- 1 95.0251 -0.59 102.0222 C6H2N2- 1 102.0223 -1.54 105.0332 C5H3N3- 1 105.0332 -0.34 106.0172 C5H2N2O- 1 106.0173 -0.48 115.0302 C7H3N2- 1 115.0302 0.25 118.0172 C6H2N2O- 1 118.0173 -0.52 119.0249 C6H3N2O- 1 119.0251 -1.4 120.0091 C6H2NO2- 1 120.0091 -0.35 120.0203 C5H2N3O- 1 120.0203 -0.21 122.0123 C5H2N2O2- 1 122.0122 1.1 129.0332 C7H3N3- 1 129.0332 -0.04 132.0203 C6H2N3O- 1 132.0203 -0.34 133.0282 C6H3N3O- 1 133.0282 0 134.0122 C6H2N2O2- 1 134.0122 0.18 134.0359 C6H4N3O- 1 134.036 -0.94 136.0152 C5H2N3O2- 1 136.0152 -0.66 144.0204 C7H2N3O- 2 144.0203 0.1 145.0281 C7H3N3O- 2 145.0282 -0.14 146.036 C7H4N3O- 2 146.036 0.31 147.02 C7H3N2O2- 1 147.02 0.2 149.023 C6H3N3O2- 1 149.0231 -0.64 156.0204 C8H2N3O- 2 156.0203 0.61 157.0281 C8H3N3O- 2 157.0282 -0.45 158.0359 C8H4N3O- 2 158.036 -0.41 160.0152 C7H2N3O2- 1 160.0152 -0.37 161.0231 C7H3N3O2- 1 161.0231 -0.03 173.0229 C8H3N3O2- 1 173.0231 -0.84 174.0306 C8H4N3O2- 1 174.0309 -1.61 188.0099 C8H2N3O3- 1 188.0102 -1.35 189.0543 C9H7N3O2- 1 189.0544 -0.13 220.9901 C8H3N3O3S- 1 220.9901 0.27 221.9974 C8H4N3O3S- 1 221.9979 -2.41 264.0448 C11H10N3O3S- 1 264.0448 -0.25 PK$NUM_PEAK: 44 PK$PEAK: m/z int. rel.int. 64.0066 27822.2 3 65.0145 239994.9 26 65.9985 237059 26 68.0015 52818.4 5 78.0224 29945.9 3 89.0145 72335.9 8 89.9985 10709.8 1 90.0223 178205.9 19 91.0063 34474.9 3 92.0254 217284.5 24 93.0093 62197.2 6 95.025 516216 57 102.0222 59213.9 6 105.0332 70416.8 7 106.0172 1636401.5 182 115.0302 182412.4 20 118.0172 38072.3 4 119.0249 9480.9 1 120.0091 120238.2 13 120.0203 16998.5 1 122.0123 9260 1 129.0332 645731.3 71 132.0203 136871.9 15 133.0282 4468013 497 134.0122 56381.3 6 134.0359 10627.2 1 136.0152 129224.1 14 144.0204 9840.7 1 145.0281 203586.1 22 146.036 17144.1 1 147.02 36018.1 4 149.023 799217.8 88 156.0204 15319.7 1 157.0281 8976320 999 158.0359 997068.6 110 160.0152 2074304.8 230 161.0231 60113.7 6 173.0229 1040292.4 115 174.0306 32429 3 188.0099 57270.2 6 189.0543 49526.8 5 220.9901 42134.2 4 221.9974 20794.1 2 264.0448 70701 7 //