ACCESSION: MSBNK-BAFG-CSL23111011694
RECORD_TITLE: Dehydroaripiprazole; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-0lka-4900000000-922a70dd0c1a5002128e
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  41.0381 0.4 51
  42.0331 0.7 90
  44.0486 0.8 103
  55.0536 1.6 207
  56.0489 5.6 726
  69.0696 0.8 103
  70.064 1.4 181
  75.0211 0.6 77
  84.0806 4.7 609
  89.038 4.7 609
  90.0476 0.5 64
  91.0536 1.9 246
  96.0814 1.3 168
  98.0966 5.7 739
  101.0387 1 129
  108.9841 0.7 90
  110.9976 0.5 64
  116.0492 6.2 804
  117.0578 4.7 609
  118.0636 2.9 376
  128.05 4.2 544
  130.0663 0.4 51
  132.9603 0.4 51
  138.0133 1 129
  144.0448 3.8 493
  144.959 3 389
  146.0605 0.8 103
  151.0173 1.2 155
  152.026 7.7 999
  153.0324 2.3 298
  160.9756 0.4 51
  164.0262 0.9 116
  165.0274 0.5 64
  166.0382 0.9 116
  171.9714 6.7 869
  172.9706 1.9 246
  173.988 1.1 142
  185.9893 0.6 77
  188.0032 2 259
  193.0598 0.5 64
  212.9931 1 129
  228.0231 0.7 90
  228.0314 0.6 77
//