MassBank Record: MSBNK-BAFG-CSL2311094531
ACCESSION: MSBNK-BAFG-CSL2311094531
RECORD_TITLE: Anagrelide; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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: splash10-0f79-0900000000-da437ee9111d6f94c5a4
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
61.983 1.7 63
73.0102 0.7 26
74.0172 3.4 127
75.0252 3.1 116
76.0199 0.8 30
84.9861 0.7 26
89.0386 0.8 30
99.0105 2.4 90
100.0187 26.6 999
100.0482 0.9 33
101.0254 0.5 18
102.0348 8.5 319
108.9841 11.9 446
109.9911 0.8 30
110.9999 1.8 67
111.9935 0.4 15
112.0047 0.8 30
122.9987 1 37
127.0282 1.6 60
128.0371 0.9 33
129.0438 6.7 251
130.0389 0.8 30
135.9943 16.5 619
136.0383 0.5 18
137.0017 18.9 709
138.0101 1 37
144.9605 14.7 552
151.0172 1.5 56
156.9577 0.4 15
158.9627 0.5 18
163.0063 2.1 78
164.0003 7 262
171.9704 10.1 379
172.9661 2.4 90
196.9666 0.5 18
198.9828 4.7 176
//