ACCESSION: MSBNK-BAFG-CSL2311107489
RECORD_TITLE: Albendazole; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-00or-9000000000-40fd5e6e779218e9575b
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  51.029 8.5 272
  52.0249 6.7 214
  52.0368 3.7 118
  53.0192 0.6 19
  53.0327 0.6 19
  54.0069 0.5 16
  54.0392 0.6 19
  56.984 3.3 105
  57.9804 0.7 22
  57.9922 1.4 44
  59.9943 0.4 12
  60.0034 1 32
  61.0341 0.4 12
  65.0296 2.9 92
  65.042 0.7 22
  66.0354 2.5 80
  67.0447 0.5 16
  67.9753 3 96
  68.983 31.2 999
  69.0123 5.2 166
  69.9912 2.3 73
  70.9982 0.4 12
  74.0071 0.6 19
  75.0132 13.5 432
  75.0402 1 32
  76.0211 27.6 883
  76.0477 0.9 28
  77.0162 1.1 35
  77.0284 3.9 124
  78.036 3.8 121
  79.042 0.7 22
  80.9808 2.7 86
  81.9768 0.7 22
  81.9887 5.5 176
  82.002 0.6 19
  82.9844 2.3 73
  83.9911 1.1 35
  90.0345 0.6 19
  91.9736 0.8 25
  92.039 1.2 38
  92.9807 9.5 304
  93.9753 2.5 80
  94.9963 1.9 60
  103.0301 0.9 28
  105.0439 0.9 28
  110.0043 0.4 12
  117.976 0.4 12
  119.9902 0.5 16
//