ACCESSION: MSBNK-BAFG-CSL2311107492
RECORD_TITLE: Albendazole; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-0kec-7900000000-902c8047e5ef48d061b7
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
  41.0359 1.2 13
  51.0285 3.6 40
  52.0244 2.8 31
  52.0364 4 44
  53.0305 1.1 12
  57.9921 2 22
  65.0302 7.4 82
  65.0422 3.4 37
  66.0263 1.6 17
  66.0373 4.9 54
  67.0466 3.3 36
  68.9834 15.2 169
  69.0125 3.8 42
  69.991 13 145
  70.9981 1.2 13
  75.0129 3.2 35
  76.0215 34.9 389
  77.0296 84.2 939
  78.0367 18.7 208
  79.044 15.8 176
  80.0506 1.6 17
  81.9899 21.2 236
  82.9849 9.3 103
  83.9926 5.1 56
  84.9994 0.9 10
  89.0268 1.3 14
  90.0353 9.2 102
  91.0302 1.5 16
  91.0429 5.6 62
  92.0392 72.6 810
  92.9807 13.1 146
  93.0456 6.7 74
  93.9883 19.9 222
  94.0533 1 11
  94.9961 17.6 196
  96.0041 14.1 157
  97.0111 1 11
  102.0341 1 11
  103.0308 25.6 285
  104.0383 89.5 999
  105.0451 19.4 216
  106.0529 3.2 35
  107.993 1.8 20
  108.9988 42.4 473
  109.9929 2.3 25
  110.0055 6.6 73
  111.0144 2 22
  116.0366 2.7 30
  118.0389 2.4 26
  118.0528 3.5 39
  119.0483 38.3 427
  119.9899 12.2 136
  120.0564 4.7 52
  120.9984 16.6 185
  122.0065 30 334
  123.0141 5.2 58
  130.0404 29.3 327
  131.0233 1.4 15
  131.0483 51.1 570
  132.0563 3 33
  133.0636 5.3 59
  135.0012 8.5 94
  136.0091 22.2 247
  137.017 4.1 45
  146.0363 2 22
  147.0016 2.2 24
  147.042 2.8 31
  149.0185 1.5 16
  158.0354 8.6 95
  159.0434 30.1 335
  162.0118 6.5 72
  163.0195 5.2 58
  164.0274 2 22
  190.0066 2.8 31
  191.0142 2.3 25
//