MassBank Record: EQ358006



 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: EQ358006
RECORD_TITLE: Albendazole; LC-ESI-QFT; MS2; CE: 90; 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 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 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: splash10-052f-0900000000-bef5aa7a328477b1c279 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 69.0083 C2HN2O+ 1 69.0083 0.01 77.0258 C5H3N+ 1 77.026 -2.08 79.0417 C5H5N+ 1 79.0417 0.5 90.0339 C6H4N+ 1 90.0338 0.94 92.0369 C5H4N2+ 1 92.0369 0.22 95.0366 C5H5NO+ 1 95.0366 0.37 96.0028 C5H4S+ 1 96.0028 0.29 96.0445 C5H6NO+ 1 96.0444 1.46 97.0107 C5H5S+ 1 97.0106 0.75 103.0417 C7H5N+ 1 103.0417 0.48 104.0369 C6H4N2+ 1 104.0369 -0.09 105.0448 C6H5N2+ 1 105.0447 0.53 106.0527 C6H6N2+ 1 106.0525 1.04 108.9981 C5H3NS+ 1 108.9981 0.17 111.0137 C5H5NS+ 1 111.0137 0.08 112.0216 C5H6NS+ 1 112.0215 0.66 118.0524 C7H6N2+ 1 118.0525 -1.01 119.0479 C6H5N3+ 1 119.0478 0.85 120.0319 C6H4N2O+ 1 120.0318 0.3 120.0556 C6H6N3+ 1 120.0556 -0.2 120.9981 C6H3NS+ 1 120.9981 0.48 122.0059 C6H4NS+ 1 122.0059 0.19 123.0138 C6H5NS+ 1 123.0137 0.39 124.0216 C6H6NS+ 1 124.0215 0.51 130.0401 C7H4N3+ 1 130.04 0.97 131.0479 C7H5N3+ 1 131.0478 0.85 132.0558 C7H6N3+ 1 132.0556 1.03 133.0636 C7H7N3+ 1 133.0634 0.84 134.0474 C7H6N2O+ 1 134.0475 -0.11 134.0714 C7H8N3+ 1 134.0713 0.87 135.0012 C6H3N2S+ 1 135.0011 0.7 136.0091 C6H4N2S+ 1 136.009 0.88 136.993 C6H3NOS+ 1 136.993 0.39 137.0169 C6H5N2S+ 1 137.0168 0.84 138.0246 C6H6N2S+ 1 138.0246 -0.37 146.0712 C8H8N3+ 1 146.0713 -0.57 147.0428 C7H5N3O+ 1 147.0427 0.52 148.0091 C7H4N2S+ 1 148.009 0.6 149.0169 C7H5N2S+ 1 149.0168 0.63 150.0247 C7H6N2S+ 1 150.0246 0.8 158.0351 C8H4N3O+ 1 158.0349 1.28 159.0428 C8H5N3O+ 1 159.0427 0.55 160.0506 C8H6N3O+ 1 160.0505 0.57 162.0122 C7H4N3S+ 1 162.012 0.71 163.0199 C7H5N3S+ 1 163.0199 0.37 164.0041 C7H4N2OS+ 1 164.0039 1.55 164.0277 C7H6N3S+ 1 164.0277 0.22 165.0357 C7H7N3S+ 1 165.0355 1.15 166.0194 C7H6N2OS+ 1 166.0195 -0.57 172.0506 C9H6N3O+ 1 172.0505 0.65 176.0276 C8H6N3S+ 1 176.0277 -0.76 177.0356 C8H7N3S+ 1 177.0355 0.68 178.0434 C8H8N3S+ 1 178.0433 0.54 179.0512 C8H9N3S+ 1 179.0512 0.39 186.0409 C8H4N5O+ 1 186.041 -0.73 186.066 C10H8N3O+ 1 186.0662 -1.01 190.007 C8H4N3OS+ 1 190.007 0.48 191.0148 C8H5N3OS+ 1 191.0148 0.29 192.0226 C8H6N3OS+ 1 192.0226 0.21 204.0228 C9H6N3OS+ 1 204.0226 0.98 205.0306 C9H7N3OS+ 1 205.0304 0.95 234.0698 C11H12N3OS+ 1 234.0696 1.03 PK$NUM_PEAK: 62 PK$PEAK: m/z int. rel.int. 69.0083 838076.2 2 77.0258 1038468.9 2 79.0417 1384792 3 90.0339 601651 1 92.0369 1784156 4 95.0366 568395.9 1 96.0028 2687023 6 96.0445 468347.8 1 97.0107 408037.4 1 103.0417 1880591.2 4 104.0369 6830823.5 17 105.0448 3753368 9 106.0527 690112.8 1 108.9981 1989254.1 5 111.0137 1305956 3 112.0216 677659.8 1 118.0524 880514.3 2 119.0479 22379430 57 120.0319 450500.7 1 120.0556 1498322.4 3 120.9981 8390345 21 122.0059 7643387 19 123.0138 4320007 11 124.0216 523592.5 1 130.0401 4898189 12 131.0479 32883886 85 132.0558 2283108 5 133.0636 2775322 7 134.0474 890527.9 2 134.0714 891967.1 2 135.0012 587558.6 1 136.0091 37291696 96 136.993 420127.8 1 137.0169 3538410.8 9 138.0246 501359.5 1 146.0712 1508572.4 3 147.0428 16649219 43 148.0091 1790446.9 4 149.0169 1991994.9 5 150.0247 2413421.8 6 158.0351 4384529 11 159.0428 294614464 761 160.0506 5730394 14 162.0122 2961228.2 7 163.0199 98729192 255 164.0041 2260003.5 5 164.0277 19788660 51 165.0357 2526717 6 166.0194 1827268.1 4 172.0506 596121.3 1 176.0276 508813 1 177.0356 684778.8 1 178.0434 608873.6 1 179.0512 1004600.1 2 186.0409 720379.2 1 186.066 451145 1 190.007 6717063 17 191.0148 386457664 999 192.0226 64283412 166 204.0228 3693087 9 205.0306 661105.4 1 234.0698 5849934.5 15 //