ACCESSION: MSBNK-BAFG-CSL2311107495
RECORD_TITLE: Albendazole; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-0pw9-3900000000-0645f9b9c0c1be8fad7f
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  51.0301 2.2 18
  52.0247 1.3 10
  52.0371 2.1 17
  57.9924 2 16
  64.0353 1.6 13
  65.0296 8.5 70
  66.0371 3.7 30
  67.045 1.3 10
  68.9831 9.2 76
  69.0108 2 16
  69.9903 9.3 77
  75.0132 1.3 10
  76.0216 22.1 183
  77.0297 67.1 556
  78.0367 15.2 126
  79.0444 15.8 130
  81.9898 13.2 109
  82.9847 7.8 64
  83.9914 3.9 32
  84.0044 1.8 14
  90.0359 8.4 69
  91.0436 3.5 29
  92.0392 69.5 576
  92.9805 8.7 72
  93.0464 8.1 67
  93.9887 17 140
  94.0567 1.8 14
  94.9961 12.5 103
  95.9904 1.4 11
  96.004 17.1 141
  103.0333 23.4 193
  104.0382 120.5 999
  105.0452 20.9 173
  106.0525 4 33
  108.9988 53.6 444
  109.9939 3.4 28
  110.0054 7.3 60
  111.0145 2.7 22
  116.0368 4 33
  118.039 1.9 15
  118.0519 3.7 30
  119.0484 79.5 659
  119.9901 9.1 75
  120.0552 6.3 52
  120.9987 32.8 271
  122.0062 44.2 366
  123.0138 9.7 80
  130.0403 39.2 324
  131.0256 1.5 12
  131.0484 113.6 941
  132.055 4.2 34
  133.0631 7.3 60
  135.0013 9.7 80
  136.0092 62.5 518
  137.0173 7.2 59
  146.0347 2.7 22
  147.0016 2.6 21
  147.0431 10.5 87
  148.0083 1.6 13
  149.0174 3.5 29
  158.0351 15.9 131
  159.0435 104.8 868
  160.0503 3.1 25
  162.0125 10.5 87
  163.0203 24.1 199
  164.0278 5.1 42
  190.0072 8.4 69
  191.0149 18.2 150
//