MassBank Record: KO008867

Home Search Record Index Data Privacy Imprint

Albendazole; LC-ESI-IT; MS3; m/z: 266/234; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: 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: 265.0885
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$LINK: COMPTOX DTXSID0022563
CH$LINK: INCHIKEY HXHWSAZORRCQMX-UHFFFAOYSA-N
CH$LINK: KEGG C01779
CH$LINK: PUBCHEM 4909

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 13.220000267028809 1.0
  88.2 90.33999633789062 1.0
  104.0 70.66999816894531 1.0
  112.1 7.0 1.0
  112.9 21.0 1.0
  117.1 85.55999755859375 1.0
  131.1 26.219999313354492 1.0
  145.0 16.780000686645508 1.0
  150.0 70.94999694824219 1.0
  157.9 45.720001220703125 1.0
  159.0 11319.7998046875 123.0
  160.0 1305.0699462890625 14.0
  160.9 87.55999755859375 1.0
  163.0 32.720001220703125 1.0
  164.1 107.16999816894531 1.0
  171.1 53.61000061035156 1.0
  171.9 7.28000020980835 1.0
  177.0 40.33000183105469 1.0
  177.9 71.2300033569336 1.0
  186.0 55.279998779296875 1.0
  187.1 104.27999877929688 1.0
  188.1 113.66999816894531 1.0
  190.0 1112.43994140625 12.0
  191.0 35913.19921875 392.0
  192.0 91618.3984375 999.0
  193.0 1499.3499755859375 16.0
  193.9 31.780000686645508 1.0
  200.1 49.84000015258789 1.0
  201.1 115.83999633789062 1.0
  205.1 79.33999633789062 1.0
  206.0 141.72999572753906 2.0
  213.1 25.780000686645508 1.0
  219.2 123.77999877929688 1.0
  234.0 654.3599853515625 7.0
  279.2 54.11000061035156 1.0
  306.1 13.170000076293945 1.0
  307.4 27.059999465942383 1.0
//