ACCESSION: MSBNK-BAFG-CSL2311107496
RECORD_TITLE: Albendazole; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-0fb9-9500000000-36b51782d3431bc1dfbb
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
  41.0357 1.5 19
  51.0156 0.8 10
  51.0288 6.2 82
  52.0251 3.6 47
  52.037 3.8 50
  53.0315 1.2 15
  53.0426 1 13
  54.0024 0.8 10
  54.0401 0.9 11
  56.9845 0.9 11
  57.991 3.9 51
  59.9952 0.9 11
  64.0344 4.3 56
  65.0307 15.2 201
  66.0254 2.9 38
  66.038 6.2 82
  67.0459 2.9 38
  67.9749 0.8 10
  68.9832 20.6 272
  69.0121 5.5 72
  69.9904 10.2 135
  70.9975 1.1 14
  75.0134 6.3 83
  76.0219 43.6 577
  76.0564 0.9 11
  77.0299 75.4 999
  77.0626 0.8 10
  78.0364 18.2 241
  79.0316 1.4 18
  79.0438 10.4 137
  80.0521 1.3 17
  80.9819 1.6 21
  81.9897 22.7 300
  82.9844 10.7 141
  83.9918 5.2 68
  84.0047 1.3 17
  89.0271 0.8 10
  90.036 6.9 91
  91.0309 2.1 27
  91.0431 4.3 56
  92.0388 51.1 677
  92.981 17.7 234
  93.0458 5.9 78
  93.9758 1.7 22
  93.9885 11.1 147
  94.9822 0.8 10
  94.9959 17.2 227
  95.9905 2.3 30
  96.0041 8.2 108
  97.0124 0.8 10
  103.0297 22 291
  104.038 47.6 630
  105.0447 16.1 213
  106.0529 2.6 34
  107.9921 1.7 22
  108.9987 22.7 300
  109.9928 1.5 19
  110.0056 4.7 62
  111.0139 1.2 15
  116.0357 1.1 14
  118.0397 1.2 15
  118.0519 2.5 33
  119.0481 14.5 192
  119.991 13.3 176
  120.0566 2.1 27
  120.9987 6 79
  122.0062 15.4 204
  123.0131 2.6 34
  130.0405 16.3 215
  131.0265 1.6 21
  131.0477 18.6 246
  132.055 1.1 14
  133.0644 2.2 29
  135.0011 5.6 74
  136.0099 5.3 70
  137.0169 2.9 38
  146.0358 0.9 11
  147.0009 0.9 11
  158.0355 3.5 46
  159.0427 6.1 80
  162.0126 1.9 25
  190.007 1 13
//