ACCESSION: MSBNK-Athens_Univ-AU106001
RECORD_TITLE: Albendazole Sulfoxide; LC-ESI-QTOF; MS2; CE: 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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$FOCUSED_ION: BASE_PEAK 282.0907
MS$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$SPLASH: splash10-001i-0090000000-4f8faf80d5525c831f61
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  191.0708 C11H11O3+ 6 191.0703 2.87
  222.0343 C11H10O3S+ 3 222.0345 -0.77
  239.0364 C9H9N3O3S+ 2 239.0359 1.93
  240.0436 C9H10N3O3S+ 2 240.0437 -0.56
  241.046 C8[13]CH10N3O3S+ 1 241.0476 -6.94
  242.0402 C12H8N3OS+ 1 242.0383 7.98
  282.0906 C12H16N3O3S+ 1 282.0907 -0.38
  283.0941 C11[13]CH16N3O3S+ 1 283.0946 -1.81
  284.088 C12H16N3O3[34]S+ 1 284.087 3.5
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  191.0708 316 6
  222.0343 784 16
  239.0364 608 12
  240.0436 16568 341
  241.046 1800 37
  242.0402 688 14
  282.0906 48492 999
  283.0941 5352 110
  284.088 1376 28
//