MassBank Record: EQ358003



 Albendazole; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ358003
RECORD_TITLE: Albendazole; LC-ESI-QFT; MS2; CE: 45; 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 45 (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: splash10-001i-0190000000-ab8f5993bbc5ebfcb04c PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 159.0427 C8H5N3O+ 1 159.0427 -0.21 179.0509 C8H9N3S+ 1 179.0512 -1.34 190.0068 C8H4N3OS+ 1 190.007 -1.05 191.0148 C8H5N3OS+ 1 191.0148 -0.13 192.0226 C8H6N3OS+ 1 192.0226 0.16 206.0745 C10H12N3S+ 1 206.0746 -0.61 223.0411 C9H9N3O2S+ 1 223.041 0.68 234.0696 C11H12N3OS+ 1 234.0696 0.05 266.0958 C12H16N3O2S+ 1 266.0958 0.28 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 159.0427 9324927 10 179.0509 1120672.1 1 190.0068 1377382.4 1 191.0148 66545616 71 192.0226 76169680 82 206.0745 945542.1 1 223.0411 4666784.5 5 234.0696 925942336 999 266.0958 34023748 36 //