ACCESSION: MSBNK-Athens_Univ-AU105904
RECORD_TITLE: Albendazole Sulfone; 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 1059

CH$NAME: Albendazole Sulfone
CH$NAME: methyl N-(6-propylsulfonyl-1H-benzimidazol-2-yl)carbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₅N₃O₄S
CH$EXACT_MASS: 297.0783270
CH$SMILES: CCCS(=O)(=O)c1ccc2c(c1)[nH]c(n2)/N=C(\O)/OC
CH$IUPAC: InChI=1S/C12H15N3O4S/c1-3-6-20(17,18)8-4-5-9-10(7-8)14-11(13-9)15-12(16)19-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)
CH$LINK: CAS 75184-71-3
CH$LINK: CHEBI 80620
CH$LINK: KEGG C16626
CH$LINK: PUBCHEM CID:53174
CH$LINK: INCHIKEY CLSJYOLYMZNKJB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 48031
CH$LINK: COMPTOX DTXSID00226167

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 5.7 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$FOCUSED_ION: BASE_PEAK 282.0914
MS$FOCUSED_ION: PRECURSOR_M/Z 298.0856
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$SPLASH: splash10-0a4i-0920000000-0096cb747826bf7247c5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  131.049 C9H7O+ 6 131.0491 -1.4
  159.0419 C8H5N3O+ 6 159.0427 -5.15
  160.0466 C5H8N2O4+ 5 160.0479 -8.15
  191.0343 C10H7O4+ 6 191.0339 2.04
  224.0119 C8H6N3O3S+ 4 224.0124 -2.41
  266.0613 C11H12N3O3S+ 1 266.0594 7.11
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  131.049 372 65
  159.0419 5636 999
  160.0466 604 107
  191.0343 1400 248
  224.0119 1760 311
  266.0613 584 103
//