MassBank Record: EQ358054



 Albendazole; 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: EQ358054
RECORD_TITLE: Albendazole; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 7.8 min AC$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-a1c7141f3f860d69dca2 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 57.9757 CNS- 1 57.9757 0.8 81.9758 C3NS- 1 81.9757 1.42 90.0225 C5H2N2- 1 90.0223 1.48 133.9947 C6H2N2S- 1 133.9944 1.73 159.9977 C7H2N3S- 1 159.9975 1.24 161.0056 C7H3N3S- 1 161.0053 1.57 189.0005 C8H3N3OS- 1 189.0002 1.42 190.0084 C8H4N3OS- 1 190.0081 1.76 221.0269 C9H7N3O2S- 1 221.0264 1.96 232.0551 C11H10N3OS- 1 232.055 0.45 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 57.9757 113735.3 11 81.9758 10033 1 90.0225 10314.3 1 133.9947 20807.2 2 159.9977 116527 12 161.0056 446417.4 45 189.0005 9695795 999 190.0084 22977.9 2 221.0269 100407.4 10 232.0551 66080.5 6 //