ACCESSION: MSBNK-BAFG-CSL2311094543
RECORD_TITLE: Anagrelide; LC-ESI-QTOF; MS2; 60 V
DATE: 2023.11.09
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$NAME: Anagrelide
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₀H₇Cl₂N₃O
CH$EXACT_MASS: 254.9966
CH$SMILES: c1cc(c(c2c1NC3=NC(=O)CN3C2)Cl)Cl
CH$IUPAC: InChI=1S/C10H7Cl2N3O/c11-6-1-2-7-5(9(6)12)3-15-4-8(16)14-10(15)13-7/h1-2H,3-4H2,(H,13,14,16)
CH$LINK: CAS 68475-42-3
CH$LINK: INCHIKEY OTBXOEAOVRKTNQ-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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 7.666 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 256.0039
MS$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$SPLASH: splash10-0fe1-0900000000-c378b7be4cf8dc5548bd
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  61.983 1 29
  74.0176 1 29
  75.025 1.2 35
  89.0417 0.4 11
  99.011 1.1 32
  100.0184 16.1 471
  102.0336 3.9 114
  108.9834 6.5 190
  111.0013 1.7 49
  111.9935 0.4 11
  122.9994 0.6 17
  127.0282 1.7 49
  128.0349 0.9 26
  129.0443 5.4 158
  130.0395 0.8 23
  135.9945 23.5 688
  136.0649 0.5 14
  137.0023 19 556
  137.0378 0.5 14
  138.0105 2.4 70
  144.9604 18.4 539
  151.0177 5.2 152
  156.9593 0.7 20
  158.9635 0.5 14
  163.0053 3.8 111
  164.0024 11.6 339
  171.9714 30.7 899
  172.9648 4.1 120
  196.9655 0.5 14
  198.9825 34.1 999
//