ACCESSION: MSBNK-BAFG-CSL23111011687
RECORD_TITLE: Dehydroaripiprazole; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-0fdk-5900000000-21502fed4b80401cd160
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  42.0339 0.6 39
  44.0494 0.9 59
  55.0541 1.7 112
  56.0493 5.2 344
  69.07 1.4 92
  70.0649 2.5 165
  84.0803 6.5 430
  89.0375 2.6 172
  90.0446 0.5 33
  91.0536 1.3 86
  96.08 1.4 92
  98.0962 15.1 999
  101.0378 0.7 46
  108.9849 0.7 46
  111.0004 0.6 39
  116.0496 7 463
  117.0573 3.4 224
  118.0644 3.7 244
  125.0119 0.5 33
  128.0489 4.7 310
  138.0099 0.6 39
  144.0441 5.4 357
  144.9613 2.2 145
  146.0588 1.1 72
  151.0171 0.9 59
  152.0257 8 529
  153.0332 4.2 277
  158.9757 0.7 46
  162.0536 0.8 52
  164.0247 1.3 86
  165.0316 1.2 79
  166.0423 0.7 46
  171.9714 8.3 549
  172.9673 1.6 105
  173.9856 1.5 99
  174.0542 0.8 52
  188.0037 4 264
  193.0498 0.6 39
  200.0007 1.9 125
  212.9972 0.8 52
  227.0108 0.8 52
  228.0201 1.9 125
  285.0937 0.6 39
//