MassBank Record: EQ358058



 Albendazole; LC-ESI-QFT; MS2; CE: 150; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ358058
RECORD_TITLE: Albendazole; LC-ESI-QFT; MS2; CE: 150; 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 150 (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-9200000000-109010056dd851a50ae4 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 50.0036 C3N- 1 50.0036 0.15 56.9805 C2HS- 1 56.9804 0.97 57.9758 CNS- 1 57.9757 1.32 64.0068 C3N2- 1 64.0067 2.08 64.0193 C4H2N- 1 64.0193 0.43 65.0146 C3HN2- 1 65.0145 1.67 71.9678 C2OS- 1 71.9675 3.42 74.0038 C5N- 1 74.0036 2.4 76.0194 C5H2N- 1 76.0193 1.41 77.0147 C4HN2- 1 77.0145 2.19 79.9728 C4S- 1 79.9726 1.88 80.9806 C4HS- 1 80.9804 1.42 81.9758 C3NS- 1 81.9757 1.18 83.9789 C2N2S- 1 83.9788 1.58 83.9914 C3H2NS- 1 83.9913 0.43 89.0147 C5HN2- 1 89.0145 1.67 90.0099 C4N3- 1 90.0098 1.33 90.0223 C5H2N2- 1 90.0223 -0.07 91.0302 C5H3N2- 1 91.0302 0.64 94.9836 C4HNS- 1 94.9835 0.65 101.0146 C6HN2- 1 101.0145 0.97 102.0225 C6H2N2- 1 102.0223 1.5 105.9758 C5NS- 1 105.9757 1.48 106.9836 C5HNS- 1 106.9835 0.48 107.9791 C4N2S- 1 107.9788 2.71 107.9915 C5H2NS- 1 107.9913 1.45 108.9867 C4HN2S- 1 108.9866 0.62 116.0255 C6H2N3- 1 116.0254 0.43 120.9994 C6H3NS- 1 120.9992 2.33 126.0101 C7N3- 1 126.0098 2.53 127.0177 C7HN3- 1 127.0176 0.9 129.0334 C7H3N3- 1 129.0332 0.89 132.9867 C6HN2S- 1 132.9866 1.11 135.0025 C6H3N2S- 1 135.0022 1.76 156.0206 C8H2N3O- 1 156.0203 1.89 159.9977 C7H2N3S- 1 159.9975 1.55 161.0057 C7H3N3S- 1 161.0053 2.13 189 C8H3N3OS- 1 189.0002 -1.17 PK$NUM_PEAK: 38 PK$PEAK: m/z int. rel.int. 50.0036 25480.4 17 56.9805 44384 31 57.9758 1424140.2 999 64.0068 7054.3 4 64.0193 4055.4 2 65.0146 228963.7 160 71.9678 3531.2 2 74.0038 107153.5 75 76.0194 41298.9 28 77.0147 1792.9 1 79.9728 17239.1 12 80.9806 8715.4 6 81.9758 321550.5 225 83.9789 1851.7 1 83.9914 2704.3 1 89.0147 64065.4 44 90.0099 22496.8 15 90.0223 3592.4 2 91.0302 6523.1 4 94.9836 7581.9 5 101.0146 35700.2 25 102.0225 3006.3 2 105.9758 71338.3 50 106.9836 3831.8 2 107.9791 1739.8 1 107.9915 9685.1 6 108.9867 35191.3 24 116.0255 7219.4 5 120.9994 2001.3 1 126.0101 2131.5 1 127.0177 10242.7 7 129.0334 11990.4 8 132.9867 61182.4 42 135.0025 33185.2 23 156.0206 19986.8 14 159.9977 282029.1 197 161.0057 2235.2 1 189 1978.8 1 //