ACCESSION: MSBNK-BAFG-CSL23111011685
RECORD_TITLE: Dehydroaripiprazole; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-014u-4900000000-c81e1c8d8c5c2b71cbb8
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  42.0333 0.6 77
  44.0496 0.6 77
  55.0537 1.6 207
  56.0492 3.8 493
  63.0225 0.5 64
  69.0692 0.7 90
  70.0653 1 129
  74.015 0.5 64
  75.0217 0.6 77
  77.0389 0.5 64
  84.0802 3.6 467
  89.0382 6.9 895
  90.0452 1 129
  91.0536 1.9 246
  96.0814 0.7 90
  98.0962 3 389
  101.0385 0.7 90
  102.0331 0.7 90
  108.9832 2.1 272
  110.998 0.8 103
  116.0488 6.1 791
  117.0572 7.7 999
  118.0652 2.7 350
  125.0134 0.5 64
  128.0495 2.5 324
  138.0104 1.1 142
  144.0434 2.9 376
  144.9587 5 648
  151.0191 1 129
  152.026 6.2 804
  153.0277 1.3 168
  153.0409 0.4 51
  158.9772 0.6 77
  164.0203 1.4 181
  165.0267 1 129
  171.9702 4.9 635
  172.9675 2.5 324
  173.9878 0.7 90
  188.0012 1 129
  193.0554 0.4 51
  200.0052 0.4 51
  212.9985 0.6 77
  228.0268 0.5 64
//