MassBank Record: EQ358059



 Albendazole; 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: EQ358059
RECORD_TITLE: Albendazole; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 7.8 min AC$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: splash10-0a4i-9000000000-9f06e0952a63ae1312b3 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 50.0036 C3N- 1 50.0036 0.35 56.9805 C2HS- 1 56.9804 0.8 57.9758 CNS- 1 57.9757 1.15 64.0068 C3N2- 1 64.0067 1.93 64.0193 C4H2N- 1 64.0193 0.43 65.0146 C3HN2- 1 65.0145 1.67 74.0038 C5N- 1 74.0036 2.67 76.0194 C5H2N- 1 76.0193 1.81 79.9728 C4S- 1 79.9726 1.63 80.9806 C4HS- 1 80.9804 1.42 81.9758 C3NS- 1 81.9757 1.42 83.9915 C3H2NS- 1 83.9913 2.22 89.0147 C5HN2- 1 89.0145 1.55 90.0099 C4N3- 1 90.0098 1.44 101.0147 C6HN2- 1 101.0145 1.37 105.9758 C5NS- 1 105.9757 1.19 107.9916 C5H2NS- 1 107.9913 2.56 108.9867 C4HN2S- 1 108.9866 0.89 132.9867 C6HN2S- 1 132.9866 0.81 135.0021 C6H3N2S- 1 135.0022 -0.83 156.0206 C8H2N3O- 1 156.0203 1.57 159.9977 C7H2N3S- 1 159.9975 1.05 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 50.0036 38646.4 34 56.9805 43740.2 39 57.9758 1112419.6 999 64.0068 8094 7 64.0193 12278.1 11 65.0146 155146.1 139 74.0038 101125.9 90 76.0194 20910.8 18 79.9728 12802.8 11 80.9806 10594.8 9 81.9758 259660.1 233 83.9915 2935.4 2 89.0147 41510.6 37 90.0099 17839.9 16 101.0147 10718 9 105.9758 56580.8 50 107.9916 7556.2 6 108.9867 13105.1 11 132.9867 12976.3 11 135.0021 2254.2 2 156.0206 8745.7 7 159.9977 37121 33 //