ACCESSION: MSBNK-BAFG-CSL2311095960
RECORD_TITLE: Aripiprazole; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-0gba-2900000000-5614bd7cc5a6542d5d74
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  42.0414 0.4 20
  55.0223 0.6 30
  55.059 1.4 70
  56.0538 2.3 115
  65.0421 0.5 25
  69.0732 0.7 35
  70.0679 3.6 180
  77.0405 2.4 120
  79.0563 1 50
  82.0674 0.4 20
  84.0823 2.1 105
  89.0405 1.1 55
  90.0478 0.5 25
  91.0548 9 451
  92.0501 0.4 20
  93.0711 0.5 25
  94.0656 0.7 35
  96.08 0.5 25
  98.0964 5.7 286
  103.0538 1.4 70
  104.0481 2.8 140
  105.0696 0.5 25
  106.065 1.3 65
  108.986 0.5 25
  110.0591 0.8 40
  111.0049 0.4 20
  116.0496 1 50
  117.057 12.2 612
  118.0646 19.9 999
  120.0802 3.8 190
  120.1035 0.5 25
  122.0598 2.7 135
  125.0164 0.4 20
  128.0469 0.5 25
  130.0642 0.9 45
  132.9596 0.5 25
  133.0516 0.6 30
  134.0601 1.5 75
  135.9926 0.5 25
  138.0086 0.7 35
  138.0224 0.5 25
  144.9616 2.5 125
  145.965 0.7 35
  146.0593 12.6 632
  148.075 2.7 135
  151.0182 1.1 55
  152.0252 13.8 692
  153.0334 6.5 326
  158.0576 0.4 20
  158.975 0.6 30
  160.9773 0.5 25
  164.0003 0.6 30
  164.0249 1.3 65
  164.0701 1.6 80
  165.026 1 50
  166.0409 1 50
  171.9703 11 552
  172.9669 1.1 55
  173.986 1.7 85
  176.0696 2.7 135
  188.0016 5.7 286
  193.0519 1 50
  200.0011 2 100
  212.9979 1.1 55
  227.0073 0.6 30
  228.0201 2.9 145
  285.0886 0.7 35
//