ACCESSION: MSBNK-BAFG-CSL2311094529
RECORD_TITLE: Anagrelide; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-0udi-2900000000-e83a4e2ae2fac8d28e70
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  61.9834 2.9 93
  72.9858 0.8 25
  73.0105 1.6 51
  73.0259 0.4 12
  74.0181 8.4 269
  75.0252 5.6 179
  75.047 0.7 22
  76.0209 1.8 57
  84.9852 0.9 28
  89.0409 0.6 19
  96.9865 0.6 19
  99.0097 6.8 218
  100.019 31.1 999
  101.0263 1 32
  102.0345 13.1 420
  102.0574 0.6 19
  108.9835 12.3 395
  109.9798 0.7 22
  109.9908 1 32
  110.9991 1.2 38
  111.9956 0.7 22
  122.9988 1.1 35
  127.0288 1.2 38
  128.046 0.5 16
  129.0445 4 128
  130.0404 1.3 41
  135.9948 6.7 215
  137.0021 13.3 427
  137.0338 0.4 12
  144.9604 6.7 215
  151.019 0.6 19
  156.9589 0.5 16
  163.0049 1.3 41
  164.0024 2.6 83
  171.9694 1.6 51
  172.9639 1.4 44
  198.9818 0.5 16
//