ACCESSION: MSBNK-BAFG-CSL2311095972
RECORD_TITLE: Aripiprazole; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-0002-2920000000-0b7fe212edddba50547e
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
  42.0432 0.6 19
  44.0576 0.4 13
  55.0226 1.6 53
  55.0586 1.9 63
  56.0529 2.5 83
  56.0664 0.8 26
  69.074 1.2 39
  70.0684 5.3 176
  77.0418 0.5 16
  84.0829 4.3 143
  91.0559 2.5 83
  92.0546 0.4 13
  93.0736 0.7 23
  94.0653 0.6 19
  96.0818 1.2 39
  98.0977 29.3 975
  103.0584 0.7 23
  104.0492 0.7 23
  105.0716 0.4 13
  106.0651 0.9 29
  110.0609 0.7 23
  112.1142 0.5 16
  116.0498 0.6 19
  117.0577 5.5 183
  118.0654 12.5 416
  120.0446 0.9 29
  120.0801 3.7 123
  120.0981 0.4 13
  122.0598 3.7 123
  125.0162 0.5 16
  126.0212 0.4 13
  130.0665 0.6 19
  131.0468 0.4 13
  133.0607 0.7 23
  134.0597 2.5 83
  138.01 0.7 23
  144.9587 0.6 19
  146.0603 30 999
  148.0762 13.5 449
  152.026 8.1 269
  153.0338 13.7 456
  158.0587 0.7 23
  160.9774 0.5 16
  164.0256 0.8 26
  164.0703 7.6 253
  165.0332 0.6 19
  166.0436 0.5 16
  171.9707 7.6 253
  173.9873 1.9 63
  174.0546 0.8 26
  174.0663 0.7 23
  176.0708 22.8 759
  176.1068 0.6 19
  188.0031 16.2 539
  188.0304 0.5 16
  190.0856 1 33
  193.0536 0.9 29
  195.0685 0.8 26
  200.0039 10.9 362
  202.0182 1 33
  207.0704 0.7 23
  212.9984 0.6 19
  215.0137 1.4 46
  216.0322 0.9 29
  218.1159 0.6 19
  227.017 0.5 16
  228.021 8.9 296
  243.0456 6.5 216
  285.0921 16.4 546
//