ACCESSION: MSBNK-Athens_Univ-AU105803
RECORD_TITLE: Albendazole; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 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: CCCSC1=CC2=C(NC(NC(=O)OC)=N2)C=C1
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 9.388 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 266.0956
MS$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: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-001l-0490000000-856eeb33b91a36b07b77
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  159.0416 C8H5N3O+ 2 159.0427 -7.13
  160.0462 C7[13]CH5N3O+ 1 160.0466 -2.3
  191.0139 C8H5N3OS+ 3 191.0148 -4.66
  192.0213 C8H6N3OS+ 3 192.0226 -7.06
  193.011 C8H5N3O[34]S+ 1 193.0111 -0.85
  193.0235 C7[13]CH6N3OS+ 1 193.0265 -15.54
  194.0173 C8H6N3O[34]S+ 1 194.019 -8.41
  223.0396 C9H9N3O2S+ 2 223.041 -6.29
  234.0691 C11H12N3OS+ 1 234.0696 -2.08
  235.0718 C10[13]CH12N3OS+ 1 235.0735 -6.97
  236.0656 C11H12N3O[34]S+ 1 236.0659 -1.32
  266.095 C12H16N3O2S+ 1 266.0958 -2.82
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  159.0416 101512 58
  160.0462 10324 5
  191.0139 503640 288
  192.0213 397908 228
  193.011 16208 9
  193.0235 31156 17
  194.0173 12924 7
  223.0396 11676 6
  234.0691 1742692 999
  235.0718 186700 107
  236.0656 49292 28
  266.095 18556 10
//