MassBank Record: MSBNK-BAFG-CSL23111011698
ACCESSION: MSBNK-BAFG-CSL23111011698
RECORD_TITLE: Dehydroaripiprazole; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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: splash10-0673-7900000000-ac1a82b38a7986d3531f
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
39.0234 0.6 61
42.0342 1.3 133
55.0542 1.1 113
56.0493 2.6 267
63.0224 1.5 154
74.0148 2.1 216
75.0223 1.4 144
77.0377 1.1 113
84.081 1.4 144
89.0377 9.7 999
90.0458 1.8 185
91.0542 2.3 236
98.0957 0.5 51
101.0375 0.9 92
102.0343 0.6 61
108.9847 4.6 473
110.9986 1.3 133
116.0477 2.4 247
117.0569 7.5 772
118.0626 1.5 154
122.9976 0.8 82
125.016 0.6 61
128.0458 0.9 92
130.0618 0.5 51
144.0453 0.4 41
144.959 3.2 329
151.017 0.6 61
152.0271 1.5 154
164.0279 0.8 82
171.9729 1.8 185
172.9709 1.5 154
//