MassBank Record: EQ364759



 Albendazole sulfone; LC-ESI-QFT; MS2; CE: 180; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ364759
RECORD_TITLE: Albendazole sulfone; LC-ESI-QFT; MS2; CE: 180; 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 180 (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: splash10-03xr-9400000000-36b83cc4358c036b82ce PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 50.0035 C3N- 1 50.0036 -1.45 64.0193 C4H2N- 1 64.0193 -0.2 65.0145 C3HN2- 1 65.0145 -0.64 65.9985 C3NO- 1 65.9985 0.19 74.0037 C5N- 1 74.0036 1.59 77.0143 C4HN2- 1 77.0145 -2.23 86.0035 C6N- 1 86.0036 -1.43 87.0113 C6HN- 1 87.0114 -1.24 88.0066 C5N2- 1 88.0067 -1.55 88.0192 C6H2N- 1 88.0193 -0.48 89.0144 C5HN2- 1 89.0145 -1.03 101.0144 C6HN2- 1 101.0145 -1.2 102.0222 C6H2N2- 1 102.0223 -1.14 113.0144 C7HN2- 1 113.0145 -0.81 115.0302 C7H3N2- 1 115.0302 -0.1 129.0333 C7H3N3- 1 129.0332 0.27 156.0203 C8H2N3O- 2 156.0203 -0.42 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 50.0035 59236 169 64.0193 349805.2 999 65.0145 32398.1 92 65.9985 7106.6 20 74.0037 45077.8 128 77.0143 4072.8 11 86.0035 15370.3 43 87.0113 12764.7 36 88.0066 15678.4 44 88.0192 107707.7 307 89.0144 16857.1 48 101.0144 5770.4 16 102.0222 3643 10 113.0144 14300.7 40 115.0302 211399.8 603 129.0333 33837.9 96 156.0203 60883.8 173 //