ACCESSION: MSBNK-BAFG-CSL2311095971
RECORD_TITLE: Aripiprazole; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-014l-5900000000-0f0882fe4f0846bd83f0
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  55.0221 0.5 24
  56.0541 1.7 83
  65.0428 2.4 117
  70.0695 0.5 24
  74.0171 1.7 83
  74.0342 0.5 24
  75.0255 1.3 63
  77.0407 6.9 337
  77.0756 0.5 24
  78.0369 0.8 39
  79.0558 0.7 34
  80.0517 0.6 29
  84.0816 1 48
  89.0409 3.8 186
  90.0486 2.8 137
  91.0557 11.1 543
  102.0333 0.7 34
  102.0472 0.4 19
  103.0561 1 48
  104.0489 2.5 122
  108.9841 4.5 220
  111.0003 1.7 83
  115.0537 0.5 24
  116.0502 1.7 83
  117.0572 20.4 999
  118.065 4.3 210
  120.0795 0.5 24
  125.0151 0.7 34
  130.0643 0.6 29
  132.961 0.6 29
  138.0083 0.9 44
  144.961 5.7 279
  145.9672 0.4 19
  151.0188 0.9 44
  151.0401 0.7 34
  152.0251 4 195
  158.9782 0.8 39
  160.9797 0.6 29
  164.026 1.2 58
  171.9716 2.8 137
  172.9699 2 97
  188.0022 0.6 29
//