ACCESSION: MSBNK-Athens_Univ-AU106004
RECORD_TITLE: Albendazole Sulfoxide; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2015.09.22
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1060

CH$NAME: Albendazole Sulfoxide
CH$NAME: methyl N-(6-propylsulfinyl-1H-benzimidazol-2-yl)carbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₅N₃O₃S
CH$EXACT_MASS: 281.0834123
CH$SMILES: CCCS(=O)c1ccc2c(c1)nc([nH]2)NC(=O)OC
CH$IUPAC: InChI=1S/C12H15N3O3S/c1-3-6-19(17)8-4-5-9-10(7-8)14-11(13-9)15-12(16)18-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)
CH$LINK: CAS 54029-12-8
CH$LINK: CHEBI 16959
CH$LINK: KEGG D07106
CH$LINK: PUBCHEM CID:83969
CH$LINK: INCHIKEY VXTGHWHFYNYFFV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 75767
CH$LINK: COMPTOX DTXSID4057768

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 282.0911
MS$FOCUSED_ION: PRECURSOR_M/Z 282.0907
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.2

PK$SPLASH: splash10-0a4i-0940000000-be363233970a009f5c67
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  118.052 C7H6N2+ 4 118.0525 -4.5
  119.0598 C7H7N2+ 4 119.0604 -4.82
  122.0057 C6H4NS+ 4 122.0059 -1.62
  129.0449 C8H5N2+ 4 129.0447 1.27
  131.0476 C7H5N3+ 6 131.0478 -1.48
  132.0543 C7H6N3+ 5 132.0556 -10.14
  133.0637 C7H7N3+ 6 133.0634 2.19
  134.0052 C7H4NS+ 5 134.0059 -5.41
  134.0701 C7H8N3+ 5 134.0713 -8.58
  145.0636 C8H7N3+ 6 145.0634 1.31
  146.0711 C8H8N3+ 6 146.0713 -1.38
  149.0161 C7H5N2S+ 5 149.0168 -4.76
  150.0241 C7H6N2S+ 5 150.0246 -3.72
  159.0423 C8H5N3O+ 4 159.0427 -2.62
  160.0482 C9[13]CH7O2+ 1 160.048 1.7
  161.0179 C8H5N2S+ 5 161.0168 7.07
  161.0526 C6H11NO2S+ 3 161.0505 13.18
  163.0192 C7H5N3S+ 6 163.0199 -3.86
  172.0513 C11H8O2+ 4 172.0519 -3.35
  177.0362 C10H9OS+ 6 177.0369 -3.47
  178.0435 C8H8N3S+ 6 178.0433 0.91
  179.0269 C8H7N2OS+ 3 179.0274 -2.58
  179.0489 C5H11N2O3S+ 5 179.0485 2.42
  180.0209 C12H4O2+ 4 180.0206 2.03
  186.0662 C10H8N3O+ 4 186.0662 -0.02
  190.0069 C8H4N3OS+ 3 190.007 -0.38
  191.014 C8H5N3OS+ 3 191.0148 -4.17
  191.0312 C8H5N3O3+ 4 191.0325 -7.04
  191.0697 C11H11O3+ 6 191.0703 -3.2
  192.0158 C10[13]CHN3O+ 1 192.0153 2.48
  192.0739 C10H12N2S+ 6 192.0716 11.87
  207.0096 C8H5N3O2S+ 3 207.0097 -0.26
  208.0176 C8H6N3O2S+ 3 208.0175 0.49
  209.0203 C7[13]CH6N3O2S+ 1 209.0214 -5.22
  210.0153 C10H8O3[34]S+ 1 210.0152 0.49
  222.0347 C11H10O3S+ 3 222.0345 0.71
  223.0411 C9H9N3O2S+ 3 223.041 0.51
  239.0333 C12H5N3O3+ 2 239.0325 3.09
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  118.052 720 21
  119.0598 636 19
  122.0057 1040 31
  129.0449 328 9
  131.0476 1196 36
  132.0543 368 11
  133.0637 872 26
  134.0052 304 9
  134.0701 468 14
  145.0636 380 11
  146.0711 2828 85
  149.0161 784 23
  150.0241 380 11
  159.0423 33140 999
  160.0482 4600 138
  161.0179 376 11
  161.0526 304 9
  163.0192 480 14
  172.0513 616 18
  177.0362 336 10
  178.0435 572 17
  179.0269 344 10
  179.0489 336 10
  180.0209 316 9
  186.0662 300 9
  190.0069 13092 394
  191.014 12596 379
  191.0312 1536 46
  191.0697 4500 135
  192.0158 836 25
  192.0739 404 12
  207.0096 9212 277
  208.0176 26868 809
  209.0203 2100 63
  210.0153 560 16
  222.0347 912 27
  223.0411 824 24
  239.0333 468 14
//