ACCESSION: MSBNK-BAFG-CSL2311095970
RECORD_TITLE: Aripiprazole; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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 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$SPLASH: splash10-014l-9800000000-e7c13dfa5d2d077ec16b
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  42.0416 0.9 51
  51.0286 0.9 51
  55.0592 0.5 28
  56.0554 1.3 74
  65.0436 3.2 183
  72.9886 0.6 34
  74.019 4.3 246
  75.0253 2.9 166
  77.0418 7.2 413
  78.036 1.2 68
  78.0469 0.5 28
  84.0892 0.4 22
  89.0407 6.1 350
  90.0478 4.7 269
  91.0561 7.7 442
  92.0515 0.5 28
  99.001 0.6 34
  101.0388 0.4 22
  102.0344 1.2 68
  103.0531 0.5 28
  104.0507 1 57
  108.9848 5.9 338
  110.9997 1.5 86
  115.0543 0.5 28
  116.0503 1.4 80
  117.0576 17.4 999
  118.0647 1.6 91
  125.0149 0.8 45
  128.0511 0.6 34
  130.0647 0.5 28
  132.9611 0.5 28
  144.9607 3.6 206
  152.0249 1.8 103
  164.0287 0.5 28
  171.9713 2.4 137
  172.965 1.1 63
//