MassBank Record: EQ364756



 Albendazole sulfone; LC-ESI-QFT; MS2; CE: 90; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ364756
RECORD_TITLE: Albendazole sulfone; LC-ESI-QFT; MS2; CE: 90; 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 90 (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-0900000000-3d7314457228b1500e09 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 64.0067 C3N2- 1 64.0067 -0.57 65.0145 C3HN2- 1 65.0145 -0.18 65.9985 C3NO- 1 65.9985 -0.26 68.0016 C2N2O- 1 68.0016 0.13 78.0224 C4H2N2- 1 78.0223 0.94 79.0063 C4HNO- 1 79.0064 -1.29 87.0114 C6HN- 1 87.0114 -0.43 89.0145 C5HN2- 1 89.0145 -0.13 89.9985 C5NO- 1 89.9985 -0.19 90.0223 C5H2N2- 1 90.0223 -0.52 91.0063 C5HNO- 1 91.0064 -0.13 92.0254 C4H2N3- 1 92.0254 -0.33 93.0093 C4HN2O- 1 93.0094 -0.93 93.0218 C5H3NO- 1 93.022 -2.07 95.025 C4H3N2O- 1 95.0251 -0.59 102.0223 C6H2N2- 1 102.0223 -0.65 103.0175 C5HN3- 1 103.0176 -0.73 105.0332 C5H3N3- 1 105.0332 -0.34 106.0172 C5H2N2O- 1 106.0173 -0.48 108.0204 C4H2N3O- 1 108.0203 0.23 114.0224 C7H2N2- 1 114.0223 0.29 115.0302 C7H3N2- 1 115.0302 -0.1 116.0254 C6H2N3- 1 116.0254 -0.52 118.0174 C6H2N2O- 2 118.0173 0.92 119.0252 C6H3N2O- 1 119.0251 0.7 120.0091 C6H2NO2- 1 120.0091 -0.18 129.0333 C7H3N3- 1 129.0332 0.19 130.0172 C7H2N2O- 1 130.0173 -0.09 132.0203 C6H2N3O- 1 132.0203 -0.42 133.0282 C6H3N3O- 1 133.0282 0 134.0123 C6H2N2O2- 1 134.0122 0.85 136.0151 C5H2N3O2- 1 136.0152 -0.88 144.0203 C7H2N3O- 1 144.0203 -0.38 145.0281 C7H3N3O- 2 145.0282 -0.14 146.036 C7H4N3O- 2 146.036 -0.04 147.02 C7H3N2O2- 1 147.02 0.2 148.0152 C6H2N3O2- 1 148.0152 -0.07 149.023 C6H3N3O2- 1 149.0231 -0.57 156.0205 C8H2N3O- 2 156.0203 0.99 157.0281 C8H3N3O- 2 157.0282 -0.26 158.0359 C8H4N3O- 2 158.036 -0.48 160.0152 C7H2N3O2- 1 160.0152 -0.37 161.0231 C7H3N3O2- 1 161.0231 -0.03 164.0105 C6H2N3O3- 1 164.0102 1.92 173.023 C8H3N3O2- 1 173.0231 -0.66 174.0306 C8H4N3O2- 1 174.0309 -1.95 188.0102 C8H2N3O3- 1 188.0102 0.35 PK$NUM_PEAK: 47 PK$PEAK: m/z int. rel.int. 64.0067 26446.2 4 65.0145 181591.4 28 65.9985 139546 21 68.0016 52764.7 8 78.0224 9327.3 1 79.0063 7822.6 1 87.0114 20585.2 3 89.0145 57459.2 8 89.9985 10338.9 1 90.0223 170215 26 91.0063 31726.7 4 92.0254 165326.2 25 93.0093 45724.7 7 93.0218 8392.4 1 95.025 343048.9 53 102.0223 106367 16 103.0175 22205.6 3 105.0332 50445 7 106.0172 1115349.9 174 108.0204 6770.6 1 114.0224 29464 4 115.0302 732428.8 114 116.0254 7159 1 118.0174 28941.5 4 119.0252 10157 1 120.0091 71677 11 129.0333 2168549 339 130.0172 7181.8 1 132.0203 124245.6 19 133.0282 3263180.2 510 134.0123 42775.5 6 136.0151 143177.5 22 144.0203 16061.1 2 145.0281 189812.7 29 146.036 7218 1 147.02 28098.7 4 148.0152 18324.9 2 149.023 600102.6 93 156.0205 56557.7 8 157.0281 6388634 999 158.0359 589928.4 92 160.0152 1325506 207 161.0231 29132.8 4 164.0105 6716.2 1 173.023 732120.1 114 174.0306 8433.5 1 188.0102 44042.5 6 //