ACCESSION: MSBNK-BAFG-CSL2311107499
RECORD_TITLE: Albendazole; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-00or-9000000000-0b289c32072ae477968d
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  41.035 1.4 33
  51.0154 0.7 16
  51.029 8.8 208
  52.025 5.1 120
  52.0364 4 94
  53.0184 0.4 9
  53.0314 0.9 21
  54.0043 0.6 14
  54.0397 0.9 21
  56.9846 1.8 42
  57.9923 1.5 35
  59.9946 0.5 11
  62.0077 0.5 11
  63.0133 0.6 14
  65.0302 9.6 227
  66.026 2.4 56
  66.0376 2.6 61
  67.046 1.3 30
  67.9751 2 47
  68.9838 29.9 707
  69.012 2.6 61
  69.9783 1.1 26
  69.9907 3.2 75
  70.9995 1.1 26
  75.0138 11.6 274
  75.0451 0.8 18
  76.0219 42.2 999
  76.0545 0.7 16
  77.0164 1.1 26
  77.0293 18 426
  78.0368 6.4 151
  79.0305 0.5 11
  79.0441 1.9 44
  80.0525 0.9 21
  80.9824 3.8 89
  81.9762 0.5 11
  81.9899 14.3 338
  82.9843 4.8 113
  83.9934 2.7 63
  84.9887 0.4 9
  88.0208 0.8 18
  90.035 0.8 18
  91.03 0.5 11
  91.0436 1.3 30
  91.9741 0.7 16
  92.0386 7.1 168
  92.9808 14.1 333
  93.0456 0.9 21
  93.9751 2.3 54
  93.9876 2.2 52
  94.9972 7.8 184
  95.9904 1 23
  96.0036 1 23
  103.0294 4.8 113
  104.0371 2.4 56
  105.0452 3.1 73
  107.9907 0.9 21
  108.9982 2 47
  110.0072 1.5 35
  117.9736 0.5 11
  119.0489 0.5 11
  119.9907 3.1 73
  120.998 0.4 9
  122.0067 1.2 28
  130.0403 0.9 21
  135.0021 0.6 14
//