MassBank Record: EQ358004



 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: EQ358004
RECORD_TITLE: Albendazole; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+
DATE: 2015.08.25
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$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$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 266.0953 MS$FOCUSED_ION: PRECURSOR_M/Z 266.0958 MS$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: splash10-000x-0950000000-0c5ca5956802aa312e11 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 147.0791 C8H9N3+ 1 147.0791 0.01 158.0349 C8H4N3O+ 1 158.0349 -0.18 159.0428 C8H5N3O+ 1 159.0427 0.73 160.0506 C8H6N3O+ 1 160.0505 0.57 163.0199 C7H5N3S+ 1 163.0199 0.25 164.0278 C7H6N3S+ 1 164.0277 0.7 165.0357 C7H7N3S+ 1 165.0355 1.27 177.0358 C8H7N3S+ 1 177.0355 1.7 179.0514 C8H9N3S+ 1 179.0512 1.06 190.0071 C8H4N3OS+ 1 190.007 0.74 191.0149 C8H5N3OS+ 1 191.0148 0.45 192.0226 C8H6N3OS+ 1 192.0226 0.16 204.0226 C9H6N3OS+ 1 204.0226 0 205.0306 C9H7N3OS+ 1 205.0304 0.95 206.0747 C10H12N3S+ 1 206.0746 0.17 223.0412 C9H9N3O2S+ 1 223.041 1.08 234.0697 C11H12N3OS+ 1 234.0696 0.56 266.0971 C12H16N3O2S+ 1 266.0958 4.87 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 147.0791 455343.1 1 158.0349 627255.1 1 159.0428 82311200 190 160.0506 4036464.2 9 163.0199 2414356.2 5 164.0278 4858961 11 165.0357 1348675.9 3 177.0358 506533.5 1 179.0514 2347938.8 5 190.0071 4193219.5 9 191.0149 335764448 778 192.0226 249039040 577 204.0226 888213.9 2 205.0306 2295348.5 5 206.0747 1420184 3 223.0412 3099311.5 7 234.0697 430873920 999 266.0971 777640.9 1 //