ACCESSION: MSBNK-Eawag-EQ358006
RECORD_TITLE: Albendazole; LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, 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$LINK: PUBCHEM CID:2082
CH$LINK: INCHIKEY HXHWSAZORRCQMX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 1998
CH$LINK: COMPTOX DTXSID0022563

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
//