MassBank Record: MSBNK-BAFG-CSL2311094530
ACCESSION: MSBNK-BAFG-CSL2311094530
RECORD_TITLE: Anagrelide; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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-6900000000-f53f4f624c80137e167e
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
51.0284 0.8 35
52.0247 0.5 22
61.9841 2.2 97
72.9875 0.6 26
73.0092 2.8 124
74.0188 11.2 497
74.0551 0.5 22
75.0255 8.6 381
76.0192 2.1 93
76.0342 1.4 62
84.9862 0.7 31
89.0418 0.8 35
96.9831 0.5 22
99.0105 10.9 483
100.0188 22.5 999
100.043 1.2 53
101.0358 0.4 17
102.0345 12 532
102.0564 0.5 22
106.9444 0.6 26
108.9828 8.1 359
109.9913 2 88
110.9989 0.4 17
122.9996 1 44
129.0438 2.1 93
130.0389 1.3 57
135.994 2.4 106
137.0016 5.4 239
144.9614 2.1 93
163.9962 0.4 17
172.9657 0.4 17
//