ACCESSION: MSBNK-BAFG-CSL23111012745
RECORD_TITLE: (S)-N-methyl-pregabalin; LC-ESI-QTOF; MS2; 70 V
DATE: 2023.11.10
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$NAME: (S)-N-methyl-pregabalin
CH$COMPOUND_CLASS:
CH$FORMULA: C₉H₁₉NO₂
CH$EXACT_MASS: 173.1416
CH$SMILES: CC(C)CC(CC(=O)O)CNC
CH$IUPAC: InChI=1S/C9H19NO2/c1-7(2)4-8(6-10-3)5-9(11)12/h7-8,10H,4-6H2,1-3H3,(H,11,12)
CH$LINK: CAS 1155843-61-0
CH$LINK: INCHIKEY MADUVMLGQASXOK-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 4.84 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 174.1489
MS$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$SPLASH: splash10-0a4u-9000000000-2565389c458a46b6060a
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  36.0002 0.7 24
  37.0076 3.8 133
  38.0157 3.6 126
  39.0233 22.3 781
  41.0389 20 701
  42.0341 1.9 66
  43.0184 4.9 171
  43.0547 5.1 178
  44.05 5.1 178
  44.998 0.5 17
  45.0336 4.4 154
  51.0237 1 35
  53.0391 4.1 143
  54.0345 0.9 31
  55.0183 7.4 259
  55.0419 0.4 14
  55.0549 28.5 999
  56.0494 1.4 49
  57.0703 0.8 28
  58.0287 1.9 66
  59.0494 5.3 185
  65.0394 1.6 56
  67.0424 1.9 66
  67.055 0.6 21
  69.034 0.5 17
  69.0692 0.5 17
  70.0649 4.9 171
  77.0388 1.9 66
  79.0556 1.2 42
  80.0488 1.4 49
  82.0651 0.6 21
  83.0868 0.7 24
  91.054 0.8 28
  94.0652 1.6 56
//