MassBank Record: EQ358056



 Albendazole; LC-ESI-QFT; MS2; CE: 90; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ358056
RECORD_TITLE: Albendazole; LC-ESI-QFT; MS2; CE: 90; 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 90 (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: splash10-052r-2900000000-6103a7173b7b7689ee52 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 57.9758 CNS- 1 57.9757 1.15 64.0068 C3N2- 1 64.0067 1.62 65.0146 C3HN2- 1 65.0145 1.36 65.9986 C3NO- 1 65.9985 1.41 71.9677 C2OS- 1 71.9675 3 74.0039 C5N- 1 74.0036 3.61 77.0148 C4HN2- 1 77.0145 2.97 79.0066 C4HNO- 1 79.0064 2.5 81.9758 C3NS- 1 81.9757 1.05 89.0147 C5HN2- 1 89.0145 2.45 90.0224 C5H2N2- 1 90.0223 1.04 91.0303 C5H3N2- 1 91.0302 0.97 94.9836 C4HNS- 1 94.9835 1.28 101.0146 C6HN2- 1 101.0145 0.38 102.0224 C6H2N2- 1 102.0223 0.52 106.0174 C5H2N2O- 1 106.0173 1.69 106.9839 C5HNS- 1 106.9835 3.47 107.9789 C4N2S- 1 107.9788 1.6 108.9867 C4HN2S- 1 108.9866 0.99 116.0257 C6H2N3- 1 116.0254 2.06 117.0097 C6HN2O- 1 117.0094 2.43 118.0177 C6H2N2O- 1 118.0173 3.29 121.9947 C5H2N2S- 1 121.9944 1.99 128.0257 C7H2N3- 1 128.0254 1.95 129.0334 C7H3N3- 1 129.0332 1.04 132.9867 C6HN2S- 1 132.9866 1.03 133.9946 C6H2N2S- 1 133.9944 1.51 135.0025 C6H3N2S- 1 135.0022 1.54 158.0362 C8H4N3O- 1 158.036 1.36 159.9978 C7H2N3S- 1 159.9975 1.74 161.0056 C7H3N3S- 1 161.0053 1.7 162.0135 C7H4N3S- 1 162.0131 1.96 189.0006 C8H3N3OS- 1 189.0002 1.84 PK$NUM_PEAK: 33 PK$PEAK: m/z int. rel.int. 57.9758 1361788.6 472 64.0068 4645.6 1 65.0146 95852.7 33 65.9986 27766.5 9 71.9677 7136.6 2 74.0039 4566.1 1 77.0148 7460.1 2 79.0066 3905.4 1 81.9758 143156.4 49 89.0147 13009.5 4 90.0224 144157.1 50 91.0303 21602.6 7 94.9836 48946.6 16 101.0146 28813.4 10 102.0224 23203.6 8 106.0174 18139.4 6 106.9839 3858.9 1 107.9789 3046.4 1 108.9867 79237.9 27 116.0257 25767.3 8 117.0097 19239 6 118.0177 4454.1 1 121.9947 4178.2 1 128.0257 16114.1 5 129.0334 15392 5 132.9867 59066.3 20 133.9946 167807.9 58 135.0025 44759.5 15 158.0362 13851.8 4 159.9978 1424249.9 494 161.0056 1297729.9 450 162.0135 7903.3 2 189.0006 2876475.8 999 //