ACCESSION: MSBNK-Athens_Univ-AU106003
RECORD_TITLE: Albendazole Sulfoxide; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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$FOCUSED_ION: BASE_PEAK 282.0906
MS$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$SPLASH: splash10-0a4i-0390000000-4daf753348e11cbca5d9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
133.0635 C7H7N3+ 6 133.0634 0.56
134.0702 C7H8N3+ 5 134.0713 -7.96
146.0702 C8H8N3+ 6 146.0713 -7.33
159.0418 C8H5N3O+ 4 159.0427 -5.56
160.048 C8H6N3O+ 4 160.0505 -15.73
178.0424 C8H8N3S+ 5 178.0433 -5.24
191.0121 C11HN3O+ 3 191.0114 3.63
191.0683 C9H9N3O2+ 6 191.0689 -3.09
192.0048 C12H2NO2+ 3 192.008 -16.62
192.0745 C10[13]CH11O3+ 1 192.0742 1.62
193.0819 C10H13N2S+ 5 193.0794 12.98
204.0763 C10H10N3O2+ 7 204.0768 -2.39
205.0832 C10H11N3O2+ 5 205.0846 -6.87
207.0096 C8H5N3O2S+ 3 207.0097 -0.68
208.0167 C8H6N3O2S+ 4 208.0175 -3.72
209.0202 C7[13]CH6N3O2S+ 1 209.0214 -6.1
210.0142 C8H6N3O2[34]S+ 1 210.0139 1.39
222.0327 C9H8N3O2S+ 3 222.0332 -2.06
223.0398 C9H9N3O2S+ 3 223.041 -5.17
224.0284 C12H6N3S+ 3 224.0277 3.15
224.0424 C12H6N3O2+ 4 224.0455 -13.78
233.061 C11H11N3OS+ 1 233.0617 -3.06
239.0357 C9H9N3O3S+ 2 239.0359 -1.07
240.043 C9H10N3O3S+ 2 240.0437 -3.21
241.048 C12H7N3O3+ 2 241.0482 -0.69
265.0887 C12H15N3O2S+ 1 265.0879 2.81
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
133.0635 484 9
134.0702 300 6
146.0702 852 17
159.0418 9344 191
160.048 2108 43
178.0424 608 12
191.0121 3100 63
191.0683 16380 335
192.0048 576 11
192.0745 2544 52
193.0819 304 6
204.0763 492 10
205.0832 384 7
207.0096 8556 175
208.0167 48832 999
209.0202 2968 60
210.0142 1152 23
222.0327 8984 183
223.0398 2504 51
224.0284 304 6
224.0424 396 8
233.061 336 6
239.0357 4708 96
240.043 6024 123
241.048 664 13
265.0887 704 14
//
