ACCESSION: MSBNK-BAFG-CSL2311095962
RECORD_TITLE: Aripiprazole; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-0fr2-2910000000-e41f223332cb512b8054
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  44.0569 0.4 17
  55.0229 0.9 38
  55.0585 1.9 80
  56.056 2.1 89
  69.0744 0.9 38
  70.0686 4.5 191
  77.0415 1.4 59
  79.0583 0.5 21
  82.0692 0.5 21
  84.0822 3.1 131
  89.0398 0.5 21
  91.0551 5.3 225
  92.0489 0.5 21
  93.0717 0.9 38
  96.0815 0.9 38
  98.098 13.5 573
  103.0539 0.7 29
  104.0498 2.2 93
  105.0725 0.5 21
  106.0651 0.9 38
  110.0603 1.1 46
  112.1139 0.6 25
  116.0497 0.6 25
  117.0571 7.2 306
  118.0654 19 807
  120.0451 0.5 21
  120.0802 4.7 199
  122.0598 2.6 110
  125.0149 0.6 25
  126.0224 0.7 29
  130.0653 0.8 34
  131.0495 0.6 25
  131.0696 0.6 25
  133.053 0.5 21
  134.0611 2 85
  138.0114 0.6 25
  144.9605 1.4 59
  146.0605 23.5 999
  148.0753 8 340
  151.0178 0.6 25
  152.0258 12.8 544
  153.0348 11.5 488
  158.9764 0.5 21
  160.9794 0.9 38
  164.0263 0.9 38
  164.0706 3.2 136
  165.0216 0.5 21
  166.0394 1.2 51
  171.9717 11 467
  172.9664 0.8 34
  173.9864 2 85
  174.066 0.5 21
  176.0713 9.8 416
  176.1076 0.5 21
  188.0026 9.9 420
  190.0864 0.4 17
  193.0511 0.7 29
  195.0667 0.7 29
  200.0033 6 255
  202.017 0.8 34
  207.0699 0.5 21
  213.0016 1.1 46
  215.0136 1 42
  227.0134 0.7 29
  228.0223 6.2 263
  243.0438 1.4 59
  285.0931 1.6 68
//