ACCESSION: MSBNK-BAFG-CSL2311095974
RECORD_TITLE: Aripiprazole; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-014l-9700000000-7d67db0e8a688f572bbd
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  42.046 0.6 53
  51.0271 1.1 98
  56.056 0.9 80
  65.0423 3.9 347
  72.9887 0.4 35
  74.0183 4.6 410
  75.0256 2.2 196
  77.0417 5.1 454
  77.0545 0.5 44
  78.0353 0.4 35
  89.0401 6.9 615
  90.0471 5.2 463
  91.0553 5.7 508
  98.9986 0.5 44
  99.0041 0.4 35
  101.0393 0.4 35
  102.0457 0.7 62
  103.0534 0.5 44
  104.0503 0.9 80
  108.9832 5.3 472
  110.9987 1.7 151
  116.0507 1.3 115
  117.0564 11.2 999
  118.0658 0.8 71
  125.0146 0.5 44
  128.0479 0.7 62
  130.0657 0.5 44
  144.9601 2.8 249
  151.0203 0.7 62
  152.025 0.9 80
  164.0276 0.4 35
  171.9716 1.4 124
  172.9754 0.5 44
//