MassBank Record: MSBNK-BAFG-CSL23111011696
ACCESSION: MSBNK-BAFG-CSL23111011696
RECORD_TITLE: Dehydroaripiprazole; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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: splash10-014r-5900000000-396e685909d9d0fe2717
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
39.0227 0.4 52
41.0385 0.6 78
42.0331 0.8 105
55.0531 0.8 105
56.049 3.4 446
63.0216 0.6 78
70.0646 0.9 118
74.0132 0.5 65
75.0215 0.8 105
77.0382 0.7 92
84.0797 2.7 354
89.0379 7.6 999
90.0462 1.1 144
91.0536 2.1 276
96.0788 0.5 65
98.0957 1.2 157
101.0376 0.8 105
108.9836 2.2 289
110.9999 1.1 144
116.0486 4.5 591
117.0565 6.9 906
118.0637 2.2 289
125.0124 0.6 78
128.0495 1.6 210
132.9602 0.6 78
138.0081 0.7 92
144.0448 1.5 197
144.9595 4.5 591
151.0175 1.1 144
152.0261 4.4 578
158.977 0.6 78
164.0276 1.2 157
165.0237 0.6 78
171.9729 2.5 328
172.9655 1.6 210
188.0023 0.8 105
212.9959 0.5 65
//
system version 2.2.6-SNAPSHOT