ACCESSION: MSBNK-BAFG-CSL2311107493
RECORD_TITLE: Albendazole; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-004l-9200000000-6b794dafcb8931f1cded
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  39.0306 2.7 45
  51.0297 9.3 157
  52.0256 3.1 52
  52.0364 7.1 120
  53.0353 1.4 23
  54.0397 1 16
  56.9839 1.2 20
  57.9921 2.5 42
  59.9965 0.9 15
  65.0308 13.8 234
  66.0259 2.1 35
  66.0378 6.2 105
  67.047 2.8 47
  67.9752 1.1 18
  68.9835 26.7 452
  69.012 3.1 52
  69.9901 9.2 156
  70.9978 1.6 27
  75.0136 8.3 140
  76.0221 51.1 866
  77.0296 58.9 999
  78.0367 21.7 368
  79.0329 1.2 20
  79.044 5.7 96
  80.0513 1.1 18
  80.982 2.8 47
  81.99 25 424
  82.9849 9 152
  83.9928 5.7 96
  84.9888 0.7 11
  88.0212 0.9 15
  89.028 0.9 15
  90.0351 4.5 76
  91.0306 1.8 30
  91.0426 2.3 39
  92.0389 30.9 524
  92.9812 19.9 337
  93.0465 3 50
  93.9885 9.2 156
  94.9961 15.3 259
  95.991 1.9 32
  96.0046 5.9 100
  103.0298 14.5 245
  104.0161 0.6 10
  104.0374 23.2 393
  105.0456 11.6 196
  106.0534 1.1 18
  107.992 1 16
  108.9987 15.1 256
  110.0068 3.8 64
  118.0483 2.9 49
  119.0477 4.3 72
  119.9909 8.8 149
  120.0567 0.7 11
  120.9981 1.7 28
  122.006 7.1 120
  123.014 1.6 27
  130.0405 8.5 144
  131.0481 5.7 96
  133.0636 1 16
  135.0014 3 50
  136.0106 1.3 22
  137.017 1.1 18
  158.0353 1.3 22
  159.0442 1.5 25
  162.0112 0.9 15
//