ACCESSION: MSBNK-Athens_Univ-AU105804
RECORD_TITLE: Albendazole; LC-ESI-QTOF; MS2; CE: 40 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 1058

CH$NAME: Albendazole
CH$NAME: methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₅N₃O₂S
CH$EXACT_MASS: 265.0884977
CH$SMILES: CCCSc1ccc2c(c1)nc([nH]2)NC(=O)OC
CH$IUPAC: InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)
CH$LINK: CAS 54965-21-8
CH$LINK: CHEBI 16664
CH$LINK: KEGG D00134
CH$LINK: PUBCHEM CID:2082
CH$LINK: INCHIKEY HXHWSAZORRCQMX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 1998
CH$LINK: COMPTOX DTXSID0022563

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 9.4 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$FOCUSED_ION: BASE_PEAK 266.0961
MS$FOCUSED_ION: PRECURSOR_M/Z 266.0958
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$SPLASH: splash10-0006-0910000000-80dd825626a5009e8924
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  131.0472 C7H5N3+ 3 131.0478 -4.26
  136.0095 C6H4N2S+ 3 136.009 3.72
  147.0429 C7H5N3O+ 4 147.0427 0.99
  159.0423 C8H5N3O+ 4 159.0427 -2.85
  160.0464 C7[13]CH5N3O+ 1 160.0466 -1.11
  163.0195 C7H5N3S+ 4 163.0199 -2.24
  164.0275 C7H6N3S+ 4 164.0277 -1.46
  190.0081 C10H6O2S+ 3 190.0083 -1.28
  191.0147 C8H5N3OS+ 3 191.0148 -0.53
  192.0217 C8H6N3OS+ 3 192.0226 -4.87
  193.0126 C10H7O2[34]S+ 1 193.0125 0.87
  193.0232 C10[13]CH2N3O+ 1 193.0231 0.42
  194.0183 C8H6N3O[34]S+ 1 194.019 -3.35
  234.07 C11H12N3OS+ 1 234.0696 2
  235.0729 C10[13]CH12N3OS+ 1 235.0735 -2.55
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  131.0472 1116 13
  136.0095 776 9
  147.0429 572 6
  159.0423 26728 319
  160.0464 1960 23
  163.0195 3292 39
  164.0275 1576 18
  190.0081 720 8
  191.0147 83472 999
  192.0217 31492 376
  193.0126 1892 22
  193.0232 2340 28
  194.0183 876 10
  234.07 17216 206
  235.0729 1868 22
//