ACCESSION: MSBNK-Athens_Univ-AU106002
RECORD_TITLE: Albendazole Sulfoxide; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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$FOCUSED_ION: BASE_PEAK 282.0903
MS$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$SPLASH: splash10-0006-0090000000-e552a43e2f05f7fd3a52
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
159.0425 C8H5N3O+ 4 159.0427 -1.64
160.0498 C8H6N3O+ 4 160.0505 -4.68
190.0065 C8H4N3OS+ 3 190.007 -2.54
192.0749 C9H10N3O2+ 6 192.0768 -9.59
193.0792 C10H13N2S+ 5 193.0794 -0.93
204.0773 C10H10N3O2+ 6 204.0768 2.81
207.01 C8H5N3O2S+ 3 207.0097 1.44
208.0172 C8H6N3O2S+ 4 208.0175 -1.47
209.0187 C10[13]CH2N3O2+ 1 209.0181 3.02
210.0132 C11H4N3S+ 4 210.012 5.72
218.0922 C11H12N3O2+ 4 218.0924 -0.92
222.0331 C9H8N3O2S+ 3 222.0332 -0.41
223.0385 C10[13]CH10O3S+ 1 223.0384 0.48
224.0307 C12H6N3S+ 3 224.0277 13.25
233.1155 C12H15N3O2+ 1 233.1159 -1.67
239.0355 C9H9N3O3S+ 2 239.0359 -1.92
240.0433 C9H10N3O3S+ 2 240.0437 -1.81
241.046 C8[13]CH10N3O3S+ 1 241.0476 -6.96
242.0415 C9H10N3O3[34]S+ 1 242.0401 6.03
250.0645 C11H12N3O2S+ 1 250.0645 -0.06
265.0903 C12H15N3O2S+ 1 265.0879 8.98
282.0907 C12H16N3O3S+ 1 282.0907 0.05
283.0936 C11[13]CH16N3O3S+ 1 283.0946 -3.5
284.0864 C12H16N2O4S+ 3 284.0825 13.78
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
159.0425 1108 25
160.0498 476 11
190.0065 2376 55
192.0749 3400 78
193.0792 356 8
204.0773 320 7
207.01 1276 29
208.0172 15580 361
209.0187 992 23
210.0132 592 13
218.0922 340 7
222.0331 15488 359
223.0385 1936 44
224.0307 480 11
233.1155 500 11
239.0355 9236 214
240.0433 43052 999
241.046 3324 77
242.0415 1052 24
250.0645 1000 23
265.0903 1416 32
282.0907 10664 247
283.0936 1464 33
284.0864 508 11
//
