ACCESSION: MSBNK-BAFG-CSL2311107490
RECORD_TITLE: Albendazole; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-00or-9000000000-7cb0c54c2637cd4352d8
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  39.0306 1.5 46
  41.0344 0.9 28
  51.0164 1.1 34
  51.03 11.7 364
  52.0246 11.1 345
  53.0199 0.8 24
  53.0452 0.5 15
  56.9847 2.1 65
  57.9927 1.9 59
  60.0017 0.5 15
  61.034 0.4 12
  63.0137 0.6 18
  64.044 0.6 18
  65.0301 4.2 130
  65.0428 1.2 37
  66.0262 1.4 43
  66.0369 1.8 56
  67.0456 1.4 43
  67.9752 2.3 71
  68.9833 30.5 949
  69.0117 4.1 127
  69.9778 0.6 18
  69.9904 3.5 108
  70.9964 0.7 21
  74.0189 0.6 18
  75.0129 12.3 382
  75.0323 0.6 18
  76.0211 32.1 999
  76.0574 0.6 18
  77.0159 1.7 52
  77.0282 9.1 283
  77.0558 0.6 18
  78.0215 0.5 15
  78.0365 5.8 180
  79.0443 1.1 34
  80.055 0.4 12
  80.9813 4 124
  81.976 0.5 15
  81.9895 8.7 270
  82.984 3.3 102
  83.9917 1.5 46
  84.9908 0.8 24
  88.019 0.6 18
  90.0363 0.8 24
  91.0307 0.4 12
  91.0418 0.4 12
  91.9716 0.7 21
  92.0387 2.4 74
  92.9805 12.9 401
  93.9759 3.8 118
  94.9961 3.4 105
  96.0041 0.4 12
  103.0297 1.3 40
  104.0363 0.7 21
  105.0436 2 62
  108.9972 0.4 12
  110.0055 0.5 15
  117.9755 0.6 18
  119.9894 1.7 52
  122.0081 0.5 15
//