ACCESSION: MSBNK-Keio_Univ-KO008867
RECORD_TITLE: Albendazole; LC-ESI-IT; MS3; m/z: 266/234; [M+H]+
DATE: 2011.12.05 (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
COMMENT: [MS2] KO008866

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$MASS_SPECTROMETRY: MS_TYPE MS3
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.85/0.90

MS$FOCUSED_ION: PRECURSOR_M/Z 266/234
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-0006-0900000000-9f6a340c1c009ceebabe
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  66.2 13.22 1
  88.2 90.34 1
  104.0 70.67 1
  112.1 7.00 1
  112.9 21.00 1
  117.1 85.56 1
  131.1 26.22 1
  145.0 16.78 1
  150.0 70.95 1
  157.9 45.72 1
  159.0 11319.75 123
  160.0 1305.07 14
  160.9 87.56 1
  163.0 32.72 1
  164.1 107.17 1
  171.1 53.61 1
  171.9 7.28 1
  177.0 40.33 1
  177.9 71.23 1
  186.0 55.28 1
  187.1 104.28 1
  188.1 113.67 1
  190.0 1112.44 12
  191.0 35913.18 392
  192.0 91618.39 999
  193.0 1499.35 16
  193.9 31.78 1
  200.1 49.84 1
  201.1 115.84 1
  205.1 79.34 1
  206.0 141.73 2
  213.1 25.78 1
  219.2 123.78 1
  234.0 654.36 7
  279.2 54.11 1
  306.1 13.17 1
  307.4 27.06 1
//