ACCESSION: MSBNK-BAFG-CSL2311094535
RECORD_TITLE: Anagrelide; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-00dj-9000000000-f2ea7a339a787f469a46
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  51.0289 1 57
  61.9849 1.3 74
  71.9816 0.6 34
  72.0037 0.8 45
  72.9892 0.8 45
  73.0103 4.4 252
  73.0297 0.6 34
  74.0186 17.4 999
  74.0422 0.7 40
  75.0135 2 114
  75.0246 5.2 298
  75.0542 0.4 22
  76.0192 2.8 160
  76.0422 0.4 22
  83.9766 0.6 34
  84.986 0.5 28
  96.9849 0.7 40
  99.0114 12.8 734
  100.0186 2.5 143
  102.0351 0.9 51
  106.9464 0.5 28
//