ACCESSION: MSBNK-BAFG-CSL23111011695
RECORD_TITLE: Dehydroaripiprazole; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-000b-8930000000-16aaa1edba65da2e365a
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  41.0379 0.6 23
  42.0328 0.5 19
  44.0499 0.9 34
  55.0536 2.7 103
  56.0494 7.5 288
  69.0697 1.8 69
  70.0651 2.9 111
  84.0805 6.8 261
  89.0393 1.1 42
  91.0526 0.4 15
  96.0804 1.2 46
  98.0963 26 999
  108.9831 0.4 15
  116.0489 4.8 184
  117.057 2.4 92
  118.0645 2.6 99
  128.0481 4.1 157
  138.0099 0.4 15
  144.0436 6.3 242
  144.9601 1.1 42
  146.0586 2.1 80
  151.019 0.6 23
  152.0256 5.5 211
  153.0336 5 192
  162.0545 1.4 53
  164.0249 0.5 19
  166.0389 0.8 30
  171.9717 7 268
  173.9882 1.3 49
  174.0562 1.9 73
  185.9857 0.4 15
  188.0025 6 230
  193.0493 0.5 19
  200.003 4.5 172
  212.9978 0.6 23
  227.0054 0.7 26
  228.0225 4.3 165
  243.0448 0.5 19
  285.0644 0.9 34
  285.0907 9.4 361
//