ACCESSION: MSBNK-BAFG-CSL23111012737
RECORD_TITLE: (S)-N-methyl-pregabalin; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 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$SPLASH: splash10-0a4i-9000000000-9c7cc4c6e9e2bda55957
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  36.0002 0.7 11
  37.0077 3 48
  38.0158 3.2 51
  39.0235 23.6 382
  41.0393 23 372
  42.0345 2.4 38
  43.018 5.7 92
  43.0545 7.5 121
  44.0502 5.9 95
  44.9981 0.6 9
  45.0339 4.9 79
  51.0242 0.8 12
  53.0393 4.9 79
  54.0342 0.8 12
  55.0186 14.8 239
  55.055 61.7 999
  56.0503 2 32
  57.0706 1.4 22
  58.0294 3.2 51
  59.0495 8.2 132
  65.0391 2.2 35
  67.0426 4.3 69
  67.0549 1.1 17
  69.0342 1 16
  69.0704 1.6 25
  70.0658 12.4 200
  77.0395 2.8 45
  79.0552 1.8 29
  80.0495 1.6 25
  81.0695 0.7 11
  82.0657 2 32
  83.0867 2.2 35
  91.0552 2.4 38
  94.065 3.8 61
  96.0801 0.9 14
//