MassBank Record: EQ358057



 Albendazole; LC-ESI-QFT; MS2; CE: 120; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ358057
RECORD_TITLE: Albendazole; LC-ESI-QFT; MS2; CE: 120; 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 120 (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-9600000000-7a4cee3070ee6f08b2cb PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 50.0036 C3N- 1 50.0036 -0.65 56.9805 C2HS- 1 56.9804 0.97 57.9758 CNS- 1 57.9757 1.32 63.9625 O2S- 1 63.9624 0.8 64.0067 C3N2- 1 64.0067 0.68 65.0146 C3HN2- 1 65.0145 1.67 65.9987 C3NO- 1 65.9985 1.86 71.9678 C2OS- 1 71.9675 3.42 74.0038 C5N- 1 74.0036 2.4 76.0194 C5H2N- 1 76.0193 1.81 77.0147 C4HN2- 1 77.0145 2.84 79.9728 C4S- 1 79.9726 2.01 80.9806 C4HS- 1 80.9804 1.42 81.9758 C3NS- 1 81.9757 1.42 83.9789 C2N2S- 1 83.9788 1.81 83.9913 C3H2NS- 1 83.9913 -0.52 89.0146 C5HN2- 1 89.0145 1.22 90.01 C4N3- 1 90.0098 2.44 90.0224 C5H2N2- 1 90.0223 0.59 91.0302 C5H3N2- 1 91.0302 0.75 94.9837 C4HNS- 1 94.9835 1.49 101.0146 C6HN2- 1 101.0145 0.97 102.0225 C6H2N2- 1 102.0223 1.41 105.9758 C5NS- 1 105.9757 1.29 106.0174 C5H2N2O- 1 106.0173 1.03 106.9835 C5HNS- 1 106.9835 -0.55 107.9789 C4N2S- 1 107.9788 1.13 107.9916 C5H2NS- 1 107.9913 2.1 108.9868 C4HN2S- 1 108.9866 1.44 116.0255 C6H2N3- 1 116.0254 0.94 117.0096 C6HN2O- 1 117.0094 1.4 120.9994 C6H3NS- 1 120.9992 1.99 126.01 C7N3- 1 126.0098 1.5 127.0179 C7HN3- 1 127.0176 2.4 128.0258 C7H2N3- 1 128.0254 2.65 129.0335 C7H3N3- 1 129.0332 1.97 132.9868 C6HN2S- 1 132.9866 1.33 133.9946 C6H2N2S- 1 133.9944 1.29 135.0025 C6H3N2S- 1 135.0022 1.91 156.0207 C8H2N3O- 1 156.0203 2.15 158.0362 C8H4N3O- 1 158.036 1.17 159.9978 C7H2N3S- 1 159.9975 1.74 161.0056 C7H3N3S- 1 161.0053 1.57 162.0133 C7H4N3S- 1 162.0131 1.16 189.0005 C8H3N3OS- 1 189.0002 1.42 PK$NUM_PEAK: 45 PK$PEAK: m/z int. rel.int. 50.0036 8764.7 5 56.9805 22103.9 12 57.9758 1708655.5 999 63.9625 1998.4 1 64.0067 8669.1 5 65.0146 221320.2 129 65.9987 13857.2 8 71.9678 8865.4 5 74.0038 51546.1 30 76.0194 12683.2 7 77.0147 2343.9 1 79.9728 10592.1 6 80.9806 2672.5 1 81.9758 253925.9 148 83.9789 1969.1 1 83.9913 2730.5 1 89.0146 30352.9 17 90.01 7042.9 4 90.0224 40497.6 23 91.0302 17581.4 10 94.9837 21048.4 12 101.0146 57967.3 33 102.0225 13248.3 7 105.9758 28053.1 16 106.0174 8534.1 4 106.9835 12376.6 7 107.9789 2684.7 1 107.9916 7083.3 4 108.9868 93458.7 54 116.0255 21268.4 12 117.0096 2403.6 1 120.9994 2622.3 1 126.01 9594.5 5 127.0179 6746.7 3 128.0258 7795.7 4 129.0335 35538.6 20 132.9868 114062.3 66 133.9946 49427.9 28 135.0025 95865.2 56 156.0207 35695.3 20 158.0362 3613.6 2 159.9978 994012 581 161.0056 151543.2 88 162.0133 2531 1 189.0005 139880.5 81 //