MassBank Record: EQ358007



 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: EQ358007
RECORD_TITLE: Albendazole; LC-ESI-QFT; MS2; CE: 120; 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 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 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: splash10-0a59-1900000000-e6bb8973c619c5c8931f PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 50.0151 C4H2+ 1 50.0151 -1.03 51.023 C4H3+ 1 51.0229 1.05 52.0181 C3H2N+ 1 52.0182 -2.22 52.0307 C4H4+ 1 52.0308 -0.22 53.0022 C3HO+ 1 53.0022 0.73 53.026 C3H3N+ 1 53.026 0.93 54.0339 C3H4N+ 1 54.0338 0.64 57.9872 C2H2S+ 1 57.9872 0.82 58.9824 CHNS+ 1 58.9824 0.48 59.9903 CH2NS+ 1 59.9902 0.23 63.0228 C5H3+ 1 63.0229 -1.21 64.018 C4H2N+ 1 64.0182 -2.12 64.0307 C5H4+ 1 64.0308 -0.18 65.026 C4H3N+ 1 65.026 0.45 65.0386 C5H5+ 1 65.0386 0.82 66.0464 C5H6+ 1 66.0464 0.28 67.0417 C4H5N+ 1 67.0417 0.14 68.9793 C3HS+ 1 68.9793 0.04 69.0083 C2HN2O+ 1 69.0083 -0.42 69.9872 C3H2S+ 1 69.9872 -0.04 70.9825 C2HNS+ 1 70.9824 1.39 70.995 C3H3S+ 1 70.995 0.46 71.9665 C2OS+ 1 71.9664 1.29 71.9903 C2H2NS+ 1 71.9902 0.19 76.0182 C5H2N+ 1 76.0182 -0.34 77.026 C5H3N+ 1 77.026 -0.14 78.0339 C5H4N+ 1 78.0338 0.31 79.029 C4H3N2+ 1 79.0291 -0.44 79.0417 C5H5N+ 1 79.0417 0.25 80.0369 C4H4N2+ 1 80.0369 0.13 80.0495 C5H6N+ 1 80.0495 0.68 81.9872 C4H2S+ 1 81.9872 0.34 82.0288 C4H4NO+ 1 82.0287 0.24 82.9824 C3HNS+ 1 82.9824 0.22 83.9903 C3H2NS+ 1 83.9902 0.76 84.0028 C4H4S+ 1 84.0028 0.33 84.9854 C2HN2S+ 1 84.9855 -1.48 84.9981 C3H3NS+ 1 84.9981 0.34 85.9821 C3H2OS+ 1 85.9821 0.27 90.0339 C6H4N+ 1 90.0338 0.6 91.0417 C6H5N+ 1 91.0417 0.21 92.037 C5H4N2+ 1 92.0369 0.66 92.9794 C5HS+ 1 92.9793 0.35 93.0449 C5H5N2+ 1 93.0447 1.56 93.9873 C5H2S+ 1 93.9872 0.82 94.0527 C5H6N2+ 1 94.0525 1.39 94.9824 C4HNS+ 1 94.9824 0.3 94.9951 C5H3S+ 1 94.995 0.76 95.0366 C5H5NO+ 1 95.0366 0.58 95.9904 C4H2NS+ 1 95.9902 1.08 96.0029 C5H4S+ 1 96.0028 0.49 96.0444 C5H6NO+ 1 96.0444 0.31 96.9982 C4H3NS+ 1 96.9981 1.02 97.0108 C5H5S+ 1 97.0106 1.57 97.0523 C5H7NO+ 1 97.0522 0.98 103.0291 C6H3N2+ 1 103.0291 0.54 103.0417 C7H5N+ 1 103.0417 0.87 104.0369 C6H4N2+ 1 104.0369 0.39 105.0448 C6H5N2+ 1 105.0447 0.81 106.0289 C6H4NO+ 1 106.0287 1.51 106.04 C5H4N3+ 1 106.04 -0.22 106.0526 C6H6N2+ 1 106.0525 0.57 108.0028 C6H4S+ 1 108.0028 -0.02 108.9982 C5H3NS+ 1 108.9981 0.9 109.9934 C4H2N2S+ 1 109.9933 0.54 110.0059 C5H4NS+ 1 110.0059 0.3 110.0474 C5H6N2O+ 1 110.0475 -0.95 111.0138 C5H5NS+ 1 111.0137 0.71 112.0215 C5H6NS+ 1 112.0215 -0.15 114.0009 C4H4NOS+ 1 114.0008 0.87 116.0369 C7H4N2+ 1 116.0369 -0.25 117.0447 C7H5N2+ 1 117.0447 -0.04 118.04 C6H4N3+ 1 118.04 -0.03 118.0526 C7H6N2+ 1 118.0525 0.34 119.0479 C6H5N3+ 1 119.0478 1.02 119.9904 C6H2NS+ 1 119.9902 1.03 120.032 C6H4N2O+ 1 120.0318 1.63 120.0557 C6H6N3+ 1 120.0556 0.89 120.9982 C6H3NS+ 1 120.9981 0.73 122.006 C6H4NS+ 1 122.0059 0.6 123.0138 C6H5NS+ 1 123.0137 0.47 123.9853 C5H2NOS+ 1 123.9852 1.2 124.0216 C6H6NS+ 1 124.0215 0.27 127.9927 C5H4O2S+ 1 127.9927 0.38 130.0401 C7H4N3+ 1 130.04 1.2 131.0479 C7H5N3+ 1 131.0478 1 132.0319 C7H4N2O+ 1 132.0318 1.03 132.0557 C7H6N3+ 1 132.0556 0.81 133.0635 C7H7N3+ 1 133.0634 0.69 134.035 C6H4N3O+ 1 134.0349 0.91 134.0474 C7H6N2O+ 1 134.0475 -0.26 134.0711 C7H8N3+ 1 134.0713 -1.07 135.0011 C6H3N2S+ 1 135.0011 0.03 136.0091 C6H4N2S+ 1 136.009 1.03 136.0266 C6H4N2O2+ 1 136.0267 -0.58 136.9931 C6H3NOS+ 1 136.993 0.61 137.0169 C6H5N2S+ 1 137.0168 0.84 138.0249 C6H6N2S+ 1 138.0246 1.81 146.0349 C7H4N3O+ 1 146.0349 0.29 146.0712 C8H8N3+ 1 146.0713 -0.3 147.0428 C7H5N3O+ 1 147.0427 0.79 148.009 C7H4N2S+ 1 148.009 0.4 148.0509 C7H6N3O+ 1 148.0505 2.38 149.017 C7H5N2S+ 1 149.0168 1.17 150.0246 C7H6N2S+ 1 150.0246 0.06 152.9882 C6H3NO2S+ 1 152.9879 2.15 158.0351 C8H4N3O+ 1 158.0349 1.09 159.0428 C8H5N3O+ 1 159.0427 0.73 160.0507 C8H6N3O+ 1 160.0505 0.95 162.0121 C7H4N3S+ 1 162.012 0.59 163.02 C7H5N3S+ 1 163.0199 0.55 164.0039 C7H4N2OS+ 1 164.0039 -0.09 164.0277 C7H6N3S+ 1 164.0277 0.34 164.9993 C6H3N3OS+ 1 164.9991 1.25 165.0118 C7H5N2OS+ 1 165.0117 0.48 165.0358 C7H7N3S+ 1 165.0355 1.58 166.0197 C7H6N2OS+ 1 166.0195 0.87 176.0276 C8H6N3S+ 1 176.0277 -0.48 186.0413 C8H4N5O+ 1 186.041 1.26 190.007 C8H4N3OS+ 1 190.007 0.48 191.0149 C8H5N3OS+ 1 191.0148 0.61 192.0226 C8H6N3OS+ 1 192.0226 0 204.0227 C9H6N3OS+ 1 204.0226 0.49 PK$NUM_PEAK: 123 PK$PEAK: m/z int. rel.int. 50.0151 796061.8 4 51.023 469250.3 2 52.0181 748300 4 52.0307 694233.7 4 53.0022 452250.3 2 53.026 586561.1 3 54.0339 808819.1 5 57.9872 1245339.6 7 58.9824 404532.9 2 59.9903 650046.9 4 63.0228 814382.3 5 64.018 1023708.6 6 64.0307 229605.4 1 65.026 993564.1 6 65.0386 787512.9 4 66.0464 1069838.1 6 67.0417 1349847 8 68.9793 1938370.2 12 69.0083 2503659.2 15 69.9872 5148370.5 32 70.9825 197452.7 1 70.995 394376.3 2 71.9665 184937 1 71.9903 401251.3 2 76.0182 2091129.9 13 77.026 19849590 123 78.0339 3853066.8 24 79.029 1158516.5 7 79.0417 12307535 76 80.0369 1034079.4 6 80.0495 1156352.5 7 81.9872 2700242.8 16 82.0288 552833.3 3 82.9824 1574770.1 9 83.9903 1667203.4 10 84.0028 445414.2 2 84.9854 179075.1 1 84.9981 956014 5 85.9821 661391.6 4 90.0339 4030470.5 25 91.0417 1565616.5 9 92.037 26307460 163 92.9794 911199.9 5 93.0449 2144543.2 13 93.9873 7360160 45 94.0527 1061411.6 6 94.9824 425089.2 2 94.9951 3245993.5 20 95.0366 2847522.8 17 95.9904 689858.5 4 96.0029 13383406 83 96.0444 2892139.8 18 96.9982 1573499.1 9 97.0108 1257065.4 7 97.0523 1236513.9 7 103.0291 3917324 24 103.0417 7314254.5 45 104.0369 54579088 340 105.0448 11670448 72 106.0289 242652.7 1 106.04 204253.3 1 106.0526 2605967.5 16 108.0028 473842.9 2 108.9982 28253348 176 109.9934 2261534 14 110.0059 3082553.2 19 110.0474 230577.3 1 111.0138 2924576.5 18 112.0215 881435.4 5 114.0009 443792.6 2 116.0369 1363824.5 8 117.0447 193951.7 1 118.04 491864.7 3 118.0526 1967628 12 119.0479 75951936 473 119.9904 1756831.6 10 120.032 1384045.2 8 120.0557 5103901 31 120.9982 29621530 184 122.006 26895868 167 123.0138 9047278 56 123.9853 1074473.6 6 124.0216 205394.7 1 127.9927 557016.9 3 130.0401 20558512 128 131.0479 104038256 648 132.0319 824370.9 5 132.0557 4170230 25 133.0635 5290115.5 32 134.035 205376.6 1 134.0474 1274944.5 7 134.0711 1116546.9 6 135.0011 4069745.2 25 136.0091 80203936 499 136.0266 4807130 29 136.9931 1436449.4 8 137.0169 6847156.5 42 138.0249 492426.5 3 146.0349 1080085.8 6 146.0712 1041229.6 6 147.0428 17734840 110 148.009 2118053.8 13 148.0509 221629.3 1 149.017 3400896.5 21 150.0246 1340482.8 8 152.9882 1291810.6 8 158.0351 11578306 72 159.0428 160327152 999 160.0507 4491916 27 162.0121 8651999 53 163.02 50749852 316 164.0039 1304654.4 8 164.0277 7572618 47 164.9993 410148.5 2 165.0118 656622.1 4 165.0358 951723.8 5 166.0197 994570.4 6 176.0276 226276.3 1 186.0413 220074.3 1 190.007 8621280 53 191.0149 49242564 306 192.0226 1909869.2 11 204.0227 1018539.8 6 //