ACCESSION: MSBNK-BAFG-CSL2311107485
RECORD_TITLE: Albendazole; LC-ESI-QTOF; MS2; 60 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Albendazole
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₂H₁₅N₃O₂S
CH$EXACT_MASS: 265.0885
CH$SMILES: CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1
CH$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: INCHIKEY HXHWSAZORRCQMX-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.546 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 266.0958
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0a4l-0900000000-397fb380ed9fa243384f
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  77.029 16.4 26
  92.0387 21.9 35
  96.0038 11.8 19
  103.0411 14.1 23
  104.038 64.7 105
  105.0451 13.9 22
  108.9985 28.4 46
  119.0485 97.9 159
  120.0556 6.5 10
  120.9981 38.8 63
  122.0058 38 62
  123.0133 12.8 20
  130.0401 23.8 38
  131.0485 143 233
  133.0637 8.3 13
  136.0098 134.6 219
  137.017 9.3 15
  147.0433 40.4 65
  148.0094 10.2 16
  149.0168 6.9 11
  158.0348 20 32
  159.0433 612.1 999
  160.0508 13.2 21
  162.0114 14.2 23
  163.0206 195.8 319
  164.0274 30.6 49
  190.0066 19.5 31
  191.0155 508.7 830
  192.0227 47.1 76
  204.0219 6.8 11
//