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
//