ACCESSION: MSBNK-Keio_Univ-KO008866
RECORD_TITLE: Albendazole; LC-ESI-IT; MS2; m/z: 266; [M+H]+
DATE: 2011.05.10 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID A082

CH$NAME: Albendazole
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₁₅N₃O₂S
CH$EXACT_MASS: 265.08850
CH$SMILES: CCCSC1=CC2=C(C=C1)N=C(N2)NC(=O)OC
CH$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$LINK: KEGG C01779
CH$LINK: PUBCHEM 4909
CH$LINK: INCHIKEY HXHWSAZORRCQMX-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0022563

AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.85

MS$FOCUSED_ION: PRECURSOR_M/Z 266
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-001i-0090000000-d55bfd9a35890c748e63
PK$ANNOTATION: m/z struct. num formula mass
  234.1 1 1 C11H12N3OS 234.07011
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  129.0 126.26 1
  147.4 149.91 1
  159.0 600.91 1
  160.1 468.59 1
  178.9 316.43 1
  189.8 351.74 1
  191.0 3978.04 1
  192.0 13562.50 4
  209.0 154.15 1
  222.1 843.06 1
  223.0 5029.22 2
  224.1 2594.50 1
  233.1 914.51 1
  234.1 3307468.44 999
  234.9 2521.41 1
  249.1 1664.16 1
  266.1 9494.24 3
//