ACCESSION: MSBNK-BAFG-CSL2311095964
RECORD_TITLE: Aripiprazole; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-014l-3900000000-94afee629ba653d3e7bb
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  55.0238 0.6 26
  55.0583 1.1 49
  56.0556 2.1 93
  65.0421 1 44
  70.068 1.4 62
  74.017 0.9 40
  75.023 0.6 26
  77.0407 5.4 240
  78.0372 0.7 31
  79.0585 1.1 49
  84.084 1.4 62
  89.0398 2 89
  90.046 2.6 115
  91.0553 12.7 566
  92.0518 0.9 40
  93.0707 0.8 35
  94.0641 0.6 26
  96.0806 0.5 22
  98.0971 0.9 40
  102.0339 0.7 31
  103.0559 1.1 49
  104.0492 4 178
  106.0667 0.6 26
  108.9828 2.4 107
  110.0595 0.7 31
  110.9975 1.5 66
  116.0493 1.6 71
  117.0571 22.4 999
  118.0642 14.9 664
  120.08 1.7 75
  122.0584 0.8 35
  125.0156 0.7 31
  128.0461 0.5 22
  130.0644 0.7 31
  131.0739 1.3 57
  133.0547 0.5 22
  134.0589 0.8 35
  135.998 0.8 35
  138.0089 1 44
  144.9594 6.1 272
  146.0591 2.1 93
  148.0761 0.8 35
  151.019 2.2 98
  152.0252 10.6 472
  153.0317 2.3 102
  158.9771 1.1 49
  160.9765 1 44
  164.0269 1.3 57
  165.0313 0.7 31
  171.9705 6.4 285
  172.9643 1.4 62
  172.9769 0.9 40
  173.9865 1 44
  188.0001 1.9 84
  212.9999 1.4 62
  228.022 0.5 22
//