MassBank Record: EQ364754



 Albendazole sulfone; LC-ESI-QFT; MS2; CE: 60; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ364754
RECORD_TITLE: Albendazole sulfone; LC-ESI-QFT; MS2; CE: 60; 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 60 (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-0900000000-8a289e6c98ff7e198fa5 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 64.0067 C3N2- 1 64.0067 0.21 65.0145 C3HN2- 1 65.0145 -0.18 65.9985 C3NO- 1 65.9985 0.19 68.0016 C2N2O- 1 68.0016 -0.02 68.0141 C3H2NO- 1 68.0142 -0.69 78.0224 C4H2N2- 1 78.0223 0.56 89.0145 C5HN2- 1 89.0145 -0.24 89.9985 C5NO- 1 89.9985 -0.64 90.0223 C5H2N2- 1 90.0223 -0.52 91.0064 C5HNO- 1 91.0064 0.31 92.0254 C4H2N3- 1 92.0254 -0.12 93.0094 C4HN2O- 1 93.0094 -0.17 95.025 C4H3N2O- 1 95.0251 -0.38 102.0224 C6H2N2- 1 102.0223 0.23 105.0333 C5H3N3- 1 105.0332 0.61 106.0172 C5H2N2O- 1 106.0173 -0.2 110.0121 C4H2N2O2- 1 110.0122 -0.42 118.0174 C6H2N2O- 1 118.0173 0.84 119.0251 C6H3N2O- 1 119.0251 -0.05 120.0091 C6H2NO2- 1 120.0091 -0.43 120.0204 C5H2N3O- 1 120.0203 0.79 122.0122 C5H2N2O2- 1 122.0122 0.12 129.0334 C7H3N3- 2 129.0332 1.12 132.0203 C6H2N3O- 1 132.0203 -0.19 133.0282 C6H3N3O- 2 133.0282 0.22 134.0122 C6H2N2O2- 1 134.0122 0.03 134.036 C6H4N3O- 1 134.036 0.11 136.0152 C5H2N3O2- 1 136.0152 -0.73 145.0282 C7H3N3O- 2 145.0282 0.14 147.0202 C7H3N2O2- 1 147.02 1.08 148.0153 C6H2N3O2- 1 148.0152 0 149.023 C6H3N3O2- 1 149.0231 -0.37 157.0281 C8H3N3O- 2 157.0282 -0.26 158.0359 C8H4N3O- 2 158.036 -0.29 160.0152 C7H2N3O2- 1 160.0152 -0.06 161.023 C7H3N3O2- 1 161.0231 -0.28 162.031 C7H4N3O2- 1 162.0309 0.62 165.0542 C7H7N3O2- 1 165.0544 -1.3 173.023 C8H3N3O2- 1 173.0231 -0.61 174.0304 C8H4N3O2- 1 174.0309 -2.99 188.0103 C8H2N3O3- 1 188.0102 0.77 189.0181 C8H3N3O3- 1 189.018 0.85 189.0543 C9H7N3O2- 1 189.0544 -0.29 192.0415 C8H6N3O3- 1 192.0415 -0.02 204.9946 C8H3N3O2S- 1 204.9951 -2.71 205.049 C9H7N3O3- 1 205.0493 -1.61 220.99 C8H3N3O3S- 1 220.9901 -0.09 221.9978 C8H4N3O3S- 1 221.9979 -0.21 264.0447 C11H10N3O3S- 1 264.0448 -0.36 PK$NUM_PEAK: 49 PK$PEAK: m/z int. rel.int. 64.0067 19944.3 2 65.0145 203916.6 22 65.9985 225166 24 68.0016 43767.5 4 68.0141 18109.4 2 78.0224 10348.9 1 89.0145 53291.7 5 89.9985 10217.5 1 90.0223 117054.5 12 91.0064 30682.4 3 92.0254 247243.7 27 93.0094 68827.7 7 95.025 445658.4 49 102.0224 49312.7 5 105.0333 80165.3 8 106.0172 1620935.8 179 110.0121 11003.2 1 118.0174 33371.2 3 119.0251 17627.8 1 120.0091 108715.2 12 120.0204 9653.2 1 122.0122 10943.4 1 129.0334 49776.3 5 132.0203 128515.1 14 133.0282 4475334 494 134.0122 58871.8 6 134.036 26217.2 2 136.0152 118371.7 13 145.0282 179798.4 19 147.0202 33231.6 3 148.0153 20672.8 2 149.023 772995.5 85 157.0281 9038970 999 158.0359 999613.1 110 160.0152 2074459.2 229 161.023 149126 16 162.031 25255.9 2 165.0542 22709.5 2 173.023 1071849.4 118 174.0304 31984.6 3 188.0103 55017.4 6 189.0181 40606.1 4 189.0543 208056.2 22 192.0415 32146.7 3 204.9946 9882.3 1 205.049 9131.9 1 220.99 778974.8 86 221.9978 170307.4 18 264.0447 1400390.4 154 //