MassBank Record: MSBNK-BAFG-CSL23111011694
ACCESSION: MSBNK-BAFG-CSL23111011694
RECORD_TITLE: Dehydroaripiprazole; LC-ESI-QTOF; MS2; 90 V
DATE: 2023.11.10
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$NAME: Dehydroaripiprazole
CH$COMPOUND_CLASS: Metabolite
CH$FORMULA: C23H25Cl2N3O2
CH$EXACT_MASS: 445.1324
CH$SMILES: C1CN(CCN1CCCCOC2=CC3=C(C=C2)C=CC(=O)N3)C4=C(C(=CC=C4)Cl)Cl
CH$IUPAC: InChI=1S/C23H25Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-9,16H,1-2,10-15H2,(H,26,29)
CH$LINK: CAS
129722-25-4
CH$LINK: INCHIKEY
CDONPRYEWWPREK-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 7.84 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 446.1397
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: splash10-0lka-4900000000-922a70dd0c1a5002128e
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
41.0381 0.4 51
42.0331 0.7 90
44.0486 0.8 103
55.0536 1.6 207
56.0489 5.6 726
69.0696 0.8 103
70.064 1.4 181
75.0211 0.6 77
84.0806 4.7 609
89.038 4.7 609
90.0476 0.5 64
91.0536 1.9 246
96.0814 1.3 168
98.0966 5.7 739
101.0387 1 129
108.9841 0.7 90
110.9976 0.5 64
116.0492 6.2 804
117.0578 4.7 609
118.0636 2.9 376
128.05 4.2 544
130.0663 0.4 51
132.9603 0.4 51
138.0133 1 129
144.0448 3.8 493
144.959 3 389
146.0605 0.8 103
151.0173 1.2 155
152.026 7.7 999
153.0324 2.3 298
160.9756 0.4 51
164.0262 0.9 116
165.0274 0.5 64
166.0382 0.9 116
171.9714 6.7 869
172.9706 1.9 246
173.988 1.1 142
185.9893 0.6 77
188.0032 2 259
193.0598 0.5 64
212.9931 1 129
228.0231 0.7 90
228.0314 0.6 77
//