ACCESSION: MSBNK-BAFG-CSL23111011688
RECORD_TITLE: Dehydroaripiprazole; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-05tu-9800000000-1149caa381d076fd2c1a
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  39.0215 0.5 57
  42.0337 0.9 103
  56.0486 1.6 183
  62.0145 0.5 57
  63.0229 1.8 206
  65.0372 0.7 80
  72.9826 0.6 68
  74.0146 2.8 321
  75.0232 1.6 183
  77.0367 0.9 103
  84.0818 0.7 80
  89.0375 8.7 999
  90.0321 0.4 45
  90.0449 1.4 160
  91.0529 2.1 241
  101.0378 0.8 91
  102.0304 0.4 45
  108.983 3.7 424
  110.997 1.1 126
  116.0489 2 229
  117.0556 6.4 734
  118.0652 0.7 80
  125.0134 0.7 80
  128.0476 0.7 80
  132.9593 0.5 57
  144.9591 2.9 333
  151.0208 0.4 45
  152.0264 1 114
  164.0264 0.4 45
  171.9689 1.7 195
  172.9646 1.1 126
//