ACCESSION: MSBNK-BAFG-CSL2311107484
RECORD_TITLE: Albendazole; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-0a4i-1900000000-9f94f88cd3de8d55bdea
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  68.983 3.8 12
  69.9911 6.4 21
  76.0217 9.4 31
  77.0296 36.5 123
  78.0368 10.1 34
  79.0445 13.1 44
  81.9899 5.7 19
  90.0356 5.9 20
  92.0391 49.2 167
  92.9812 3.1 10
  93.0463 3.8 12
  93.9887 13.3 45
  94.9966 7.8 26
  96.0047 18.3 62
  103.0399 20.2 68
  104.0385 107.7 365
  105.0453 18.2 61
  106.0535 3.8 12
  108.999 48.8 165
  109.9941 3.8 12
  110.0058 5.6 19
  111.015 3.7 12
  116.0377 4.2 14
  118.0525 3.3 11
  119.0491 110.8 376
  119.9905 5.4 18
  120.0555 8.2 27
  120.9988 47.6 161
  122.0065 44.1 149
  123.0141 11.9 40
  130.041 35.9 121
  131.0488 158.1 536
  132.0555 6.5 22
  133.0644 9.1 30
  135.0018 9.6 32
  136.0103 112.5 382
  137.0175 11.2 38
  147.0017 3.6 12
  147.0433 23.6 80
  148.0102 3.9 13
  149.018 5.1 17
  158.0362 20.2 68
  159.0442 294.2 999
  160.0515 5.9 20
  162.0133 14 47
  163.021 83.8 284
  164.0286 13.5 45
  190.0069 17.8 60
  191.0158 99.9 339
  192.0235 5.2 17
//