ACCESSION: MSBNK-BAFG-CSL2311095975
RECORD_TITLE: Aripiprazole; LC-ESI-QTOF; MS2; 50 V
DATE: 2023.11.09
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$NAME: Aripiprazole
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₂₃H₂₇Cl₂N₃O₂
CH$EXACT_MASS: 447.148
CH$SMILES: Clc1cccc(N2CCN(CCCCOc3ccc4CCC(=O)Nc4c3)CC2)c1Cl
CH$IUPAC: InChI=1S/C23H27Cl2N3O2/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/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)
CH$LINK: CAS 129722-12-9
CH$LINK: INCHIKEY CEUORZQYGODEFX-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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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 8.305 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 448.1553
MS$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$SPLASH: splash10-000j-3980000000-37b8fe734b42739e0ac0
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  56.0546 2.2 18
  70.0679 4.2 35
  84.0823 2.7 22
  98.0976 48.9 407
  117.0568 1.8 15
  118.0646 4.6 38
  120.0807 1.5 12
  122.0599 1.4 11
  134.0608 1.6 13
  146.06 24.2 201
  148.0751 16.2 135
  152.0265 4.4 36
  153.0336 9.8 81
  164.0706 15 125
  171.9704 3.3 27
  174.0658 1.3 10
  176.0712 64.1 534
  188.0024 19.5 162
  190.088 1.3 10
  200.0025 8.1 67
  216.0342 2.9 24
  218.117 6.4 53
  228.0208 9 75
  243.0446 17.5 145
  285.0921 119.8 999
  448.16 2.2 18
//