ACCESSION: MSBNK-Athens_Univ-AU105901
RECORD_TITLE: Albendazole Sulfone; LC-ESI-QTOF; MS2; CE: Ramp 21.5-32.3 eV; R=35000; [M+H]+
DATE: 2015.07.05
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
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$EXACT_MASS: 297.0783
CH$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$LINK: KEGG
C16626
CH$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 Ramp 21.5-32.3 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$CHROMATOGRAPHY: RETENTION_TIME 6.0 min
AC$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 251.1866
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$DATA_PROCESSING: WHOLE RMassBank 1.8.1
PK$SPLASH: splash10-014i-0190000000-9925e91cfa0767b775c7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
159.0426 C8H5N3O+ 6 159.0427 -1.03
160.048 C5H8N2O4+ 6 160.0479 1.2
175.0369 C8H5N3O2+ 5 175.0376 -4.16
191.033 C8H5N3O3+ 6 191.0325 2.34
191.0695 C9H9N3O2+ 6 191.0689 3.05
192.0364 C9H8N2OS+ 7 192.0352 6.33
192.0723 C10H12N2S+ 5 192.0716 3.85
207.0122 C10H7O3S+ 4 207.011 5.55
223.0593 C9H9N3O4+ 4 223.0588 2.61
224.0129 C8H6N3O3S+ 4 224.0124 2.1
225.0157 C11H3N3O3+ 5 225.0169 -5.43
226.0098 C11H4N3OS+ 5 226.007 12.48
256.0397 C9H10N3O4S+ 2 256.0387 4.17
257.0389 C12H7N3O4+ 2 257.0431 -16.33
266.0608 C11H12N3O3S+ 1 266.0594 5.27
267.0635 C11H13N3O3S+ 2 267.0672 -13.91
268.0566 C11H12N2O4S+ 2 268.0512 20.11
298.087 C12H16N3O4S+ 1 298.0856 4.72
299.0895 C11H15N4O4S+ 1 299.0809 28.88
300.084 C11H16N4O4S+ 3 300.0887 -15.59
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
159.0426 10476 160
160.048 1324 20
175.0369 352 5
191.033 9436 144
191.0695 1120 17
192.0364 908 13
192.0723 532 8
207.0122 420 6
223.0593 1756 26
224.0129 26352 403
225.0157 2532 38
226.0098 1152 17
256.0397 2380 36
257.0389 676 10
266.0608 65204 999
267.0635 7396 113
268.0566 2516 38
298.087 21984 336
299.0895 3124 47
300.084 900 13
//
