MassBank Record: EQ358055



 Albendazole; 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: EQ358055
RECORD_TITLE: Albendazole; 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 3580

CH$NAME: Albendazole CH$NAME: Methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C12H15N3O2S CH$EXACT_MASS: 265.08850 CH$SMILES: CCCSC1=CC2=C(C=C1)N=C(N2)NC(=O)OC CH$IUPAC: InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) CH$LINK: CAS 54965-21-8 CH$LINK: CHEBI 16664 CH$LINK: KEGG C01779 CH$LINK: PUBCHEM 2082 CH$LINK: INCHIKEY HXHWSAZORRCQMX-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 1998
AC$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$CHROMATOGRAPHY: RETENTION_TIME 7.8 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 232.0549 MS$FOCUSED_ION: PRECURSOR_M/Z 264.0812 MS$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: splash10-000i-0900000000-96ae063a35ee4fe53390 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 57.9758 CNS- 1 57.9757 1.15 65.0146 C3HN2- 1 65.0145 1.82 65.9986 C3NO- 1 65.9985 1.56 81.9758 C3NS- 1 81.9757 0.69 89.0147 C5HN2- 1 89.0145 1.89 90.0224 C5H2N2- 1 90.0223 0.93 91.0303 C5H3N2- 1 91.0302 0.97 94.9836 C4HNS- 1 94.9835 0.44 102.0225 C6H2N2- 1 102.0223 1.21 106.0172 C5H2N2O- 1 106.0173 -0.58 108.9867 C4HN2S- 1 108.9866 0.99 116.0256 C6H2N3- 1 116.0254 1.63 117.0096 C6HN2O- 1 117.0094 1.14 132.9866 C6HN2S- 1 132.9866 0.21 133.9946 C6H2N2S- 1 133.9944 1.14 135.0025 C6H3N2S- 1 135.0022 1.68 158.0363 C8H4N3O- 1 158.036 1.93 159.9977 C7H2N3S- 1 159.9975 1.43 161.0056 C7H3N3S- 1 161.0053 1.7 189.0005 C8H3N3OS- 1 189.0002 1.32 190.0088 C8H4N3OS- 2 190.0081 3.91 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 57.9758 588824.4 92 65.0146 30905.2 4 65.9986 7814.6 1 81.9758 70400.5 11 89.0147 7176.8 1 90.0224 75090.5 11 91.0303 13146.5 2 94.9836 28333.6 4 102.0225 7771.3 1 106.0172 16491.9 2 108.9867 29955.2 4 116.0256 13029.9 2 117.0096 11636.2 1 132.9866 12622.3 1 133.9946 112452.6 17 135.0025 10774.3 1 158.0363 15732.3 2 159.9977 677110.2 105 161.0056 1396935.9 218 189.0005 6391191.5 999 190.0088 8051.6 1 //