ACCESSION: MSBNK-BAFG-CSL2311095965
RECORD_TITLE: Aripiprazole; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-014l-5900000000-7027adb2520eb1dccbb5
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  42.0414 0.5 28
  55.022 0.5 28
  55.058 0.6 34
  56.0558 1.7 97
  65.0422 1.6 91
  70.0672 0.4 22
  74.0187 0.7 39
  74.0265 0.4 22
  75.0279 1 57
  77.0415 5.8 331
  78.035 0.6 34
  79.0575 0.8 45
  80.0511 0.5 28
  84.0819 1 57
  89.0408 3.1 176
  90.0484 1.5 85
  91.0556 11.4 650
  92.0525 0.9 51
  94.0673 0.4 22
  98.0975 0.8 45
  99.0021 0.5 28
  102.0345 0.5 28
  103.054 0.7 39
  104.0488 2.5 142
  105.0602 0.4 22
  106.0644 0.5 28
  108.9837 3.3 188
  110.0583 0.4 22
  110.998 1.5 85
  115.0496 0.4 22
  116.0484 1.2 68
  117.0573 17.5 999
  118.0652 6.4 365
  120.0795 0.5 28
  122.061 0.7 39
  125.0148 0.5 28
  130.0687 0.6 34
  132.9609 0.4 22
  134.0604 0.5 28
  138.01 1.3 74
  144.9597 5 285
  146.0598 0.7 39
  151.0231 1.1 62
  152.0267 6.4 365
  153.033 0.9 51
  158.976 0.6 34
  164.0273 1.4 79
  171.9719 2.9 165
  172.9719 1.4 79
  188.0024 0.8 45
//