MassBank Record: MSBNK-BAFG-CSL23111011687
ACCESSION: MSBNK-BAFG-CSL23111011687
RECORD_TITLE: Dehydroaripiprazole; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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 7.84 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: splash10-0fdk-5900000000-21502fed4b80401cd160
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
42.0339 0.6 39
44.0494 0.9 59
55.0541 1.7 112
56.0493 5.2 344
69.07 1.4 92
70.0649 2.5 165
84.0803 6.5 430
89.0375 2.6 172
90.0446 0.5 33
91.0536 1.3 86
96.08 1.4 92
98.0962 15.1 999
101.0378 0.7 46
108.9849 0.7 46
111.0004 0.6 39
116.0496 7 463
117.0573 3.4 224
118.0644 3.7 244
125.0119 0.5 33
128.0489 4.7 310
138.0099 0.6 39
144.0441 5.4 357
144.9613 2.2 145
146.0588 1.1 72
151.0171 0.9 59
152.0257 8 529
153.0332 4.2 277
158.9757 0.7 46
162.0536 0.8 52
164.0247 1.3 86
165.0316 1.2 79
166.0423 0.7 46
171.9714 8.3 549
172.9673 1.6 105
173.9856 1.5 99
174.0542 0.8 52
188.0037 4 264
193.0498 0.6 39
200.0007 1.9 125
212.9972 0.8 52
227.0108 0.8 52
228.0201 1.9 125
285.0937 0.6 39
//