ACCESSION: MSBNK-Athens_Univ-AU106005
RECORD_TITLE: Albendazole Sulfoxide; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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$FOCUSED_ION: BASE_PEAK 282.0907
MS$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$SPLASH: splash10-0a4i-0900000000-19ee9c1374c824bdde53
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
118.0523 C7H6N2+ 4 118.0525 -1.99
119.0597 C7H7N2+ 4 119.0604 -5.82
122.0051 C6H4NS+ 4 122.0059 -6.19
129.0437 C8H5N2+ 4 129.0447 -7.98
131.0472 C7H5N3+ 5 131.0478 -4.21
132.0547 C7H6N3+ 5 132.0556 -7.12
133.0624 C7H7N3+ 5 133.0634 -7.72
134.0698 C4H10N2O3+ 5 134.0686 8.8
136.0077 C6H4N2S+ 4 136.009 -9.57
146.0349 C7H4N3O+ 4 146.0349 0.4
146.0708 C8H8N3+ 6 146.0713 -3.31
147.043 C7H5N3O+ 4 147.0427 1.64
149.0162 C7H5N2S+ 5 149.0168 -4.16
150.0232 C4H8NO3S+ 4 150.0219 8.35
159.042 C8H5N3O+ 4 159.0427 -4.36
160.0484 C9[13]CH7O2+ 1 160.048 2.6
163.0204 C7H5N3S+ 6 163.0199 3.45
172.0513 C11H8O2+ 4 172.0519 -3.65
177.0344 C8H7N3S+ 5 177.0355 -6.28
178.0439 C8H8N3S+ 6 178.0433 3.23
186.0676 C12H10O2+ 4 186.0675 0.43
190.0065 C8H4N3OS+ 3 190.007 -2.48
191.0143 C8H5N3OS+ 3 191.0148 -2.45
191.0328 C8H5N3O3+ 4 191.0325 1.12
192.0162 C10[13]CHN3O+ 1 192.0153 4.49
193.0093 C8H5N2O2S+ 3 193.0066 13.62
207.0103 C8H5N3O2S+ 3 207.0097 2.72
208.0174 C8H6N3O2S+ 3 208.0175 -0.8
209.0182 C12H5N2S+ 5 209.0168 6.69
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
118.0523 1044 26
119.0597 972 25
122.0051 1800 46
129.0437 328 8
131.0472 2968 76
132.0547 672 17
133.0624 680 17
134.0698 336 8
136.0077 428 11
146.0349 364 9
146.0708 3156 81
147.043 364 9
149.0162 704 18
150.0232 460 11
159.042 38664 999
160.0484 3876 100
163.0204 996 25
172.0513 760 19
177.0344 356 9
178.0439 308 7
186.0676 348 8
190.0065 5836 150
191.0143 14072 363
191.0328 3232 83
192.0162 996 25
193.0093 372 9
207.0103 2184 56
208.0174 5964 154
209.0182 444 11
//
