ACCESSION: MSBNK-BAFG-CSL2311095961
RECORD_TITLE: Aripiprazole; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-014i-2900000000-29428d6b13dc16609030
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  42.0427 0.6 32
  55.0236 1 53
  55.0591 1.3 69
  56.0563 2.9 155
  65.0434 0.7 37
  69.0722 0.7 37
  70.0692 1.8 96
  77.0416 4.2 225
  77.0628 0.5 26
  78.0362 0.6 32
  79.0568 0.6 32
  84.0827 2.5 134
  89.0403 1.3 69
  90.0496 1.4 75
  91.0556 12.3 660
  93.0722 0.6 32
  94.0661 0.5 26
  98.0971 2.9 155
  103.0546 1.1 59
  104.0499 3.8 204
  105.066 0.5 26
  106.0649 1.2 64
  108.9841 1.3 69
  110.0602 0.8 42
  111 1.1 59
  116.0494 1.3 69
  117.0575 18.6 999
  118.0658 17.4 934
  120.0804 4.2 225
  122.0619 1.5 80
  125.0167 0.9 48
  126.023 0.6 32
  128.056 0.6 32
  130.0646 0.7 37
  132.9595 0.7 37
  133.0527 0.9 48
  134.0603 1 53
  135.9962 0.6 32
  138.0102 0.9 48
  144.9599 5.6 300
  146.0608 5 268
  148.077 2.1 112
  151.0185 1.3 69
  152.0265 13.6 730
  153.035 2.9 155
  158.9763 0.8 42
  160.9769 0.8 42
  164.0257 1.8 96
  164.0675 0.5 26
  165.0314 0.8 42
  166.0419 0.5 26
  171.972 8.2 440
  172.968 2.4 128
  173.9868 1.4 75
  176.0719 0.7 37
  188.0018 3 161
  193.0503 1 53
  200.0026 1 53
  212.9998 1 53
  215.0049 0.5 26
  228.023 0.8 42
//