ACCESSION: MSBNK-BAFG-CSL2311107498
RECORD_TITLE: Albendazole; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-004i-9100000000-3ece1bd8cd3c83d4dc0f
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  51.0167 0.7 13
  51.0297 8.7 168
  52.0241 4.9 94
  52.0354 3.1 59
  53.019 1 19
  53.0311 0.8 15
  56.9843 1.8 34
  57.9914 3.2 61
  59.9936 0.5 9
  65.0306 12.8 247
  66.0245 1.5 28
  66.0386 5.4 104
  67.0452 1.7 32
  67.9751 1.3 25
  68.9834 30.5 589
  69.0101 3.9 75
  69.9908 6 115
  70.9984 1.3 25
  75.0139 10.7 206
  76.0218 51.7 999
  77.0157 0.7 13
  77.0291 34.1 658
  77.0577 0.7 13
  78.0367 11.6 224
  79.0443 5.1 98
  80.0536 0.8 15
  80.9817 2.9 56
  81.9897 21.7 419
  82.9854 8 154
  83.9918 3.7 71
  84.0062 0.6 11
  84.9871 1.1 21
  88.021 1.1 21
  89.0297 0.6 11
  90.0366 1.9 36
  91.0302 0.8 15
  91.0434 2.4 46
  91.9739 0.5 9
  92.0385 15 289
  92.981 17.9 345
  93.0461 0.9 17
  93.9754 3 57
  93.9886 3.9 75
  94.0584 0.6 11
  94.9816 0.5 9
  94.9961 9 173
  96.0026 3.6 69
  102.0377 0.5 9
  103.0302 7.1 137
  104.0374 9.7 187
  105.0459 5.9 114
  106.0516 0.7 13
  107.9895 0.7 13
  108.999 5.8 112
  110.006 1.8 34
  118.0384 1 19
  119.0473 1.1 21
  119.064 0.6 11
  119.9908 4.8 92
  120.997 0.7 13
  122.0056 2.7 52
  123.0122 1 19
  130.0406 2.6 50
  131.0478 1.6 30
  135 1.3 25
  146.0353 0.6 11
  158.0333 0.6 11
//