MassBank Record: MSBNK-BAFG-CSL23111011692
ACCESSION: MSBNK-BAFG-CSL23111011692
RECORD_TITLE: Dehydroaripiprazole; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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: splash10-0673-6900000000-d9e9a3eff96c429cae06
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
42.0344 0.9 112
55.0535 1.2 149
56.0495 2.5 312
63.0233 1.1 137
65.0387 0.4 49
74.0153 1.4 174
75.0218 1.1 137
77.0391 1 124
84.0795 1.9 237
89.038 8 999
90.0321 0.6 74
90.0462 1 124
91.0545 2.3 287
98.0966 0.7 87
101.0387 1 124
102.0334 0.7 87
108.9835 3.5 437
110.9986 1.2 149
116.0493 3 374
117.0571 7.2 899
118.0648 1.1 137
125.0148 0.6 74
128.0477 1.2 149
130.066 0.6 74
144.0449 0.9 112
144.9611 4.3 536
151.0199 0.5 62
152.0254 2.4 299
158.9761 0.5 62
160.9776 0.4 49
164.0261 0.9 112
171.9714 1.8 224
172.9687 1.7 212
//