ACCESSION: MSBNK-BAFG-CSL2311093594
RECORD_TITLE: Pregabalin; LC-ESI-QTOF; MS2; 40 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$NAME: Pregabalin
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₈H₁₇NO₂
CH$EXACT_MASS: 159.1259
CH$SMILES: CC(C)C[C@H](CN)CC(O)=O
CH$IUPAC: InChI=1S/C8H17NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)/t7-/m0/s1
CH$LINK: CAS 148553-50-8
CH$LINK: INCHIKEY AYXYPKUFHZROOJ-ZETCQYMHSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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 5.167 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 160.1332
MS$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$SPLASH: splash10-0a4i-9000000000-4e1f9254b684093e4e74
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  45.0408 0.6 15
  53.0444 1.3 33
  55.0233 8.9 230
  55.0439 0.8 20
  55.0603 38.6 999
  57.0739 1.6 41
  59.054 2.6 67
  65.0426 0.8 20
  67.0573 0.9 23
  68.0525 3.9 100
  69.0366 1.6 41
  69.0733 4.3 111
  77.0413 1.3 33
  79.0564 2.9 75
  81.0723 1.4 36
  82.0664 2.3 59
  83.0518 1.3 33
  83.0879 6 155
  91.0551 2.8 72
  97.1026 0.9 23
  105.0697 1 25
  107.0851 0.6 15
  124.1113 1.2 31
//