ACCESSION: MSBNK-BAFG-CSL23111012732
RECORD_TITLE: (S)-N-methyl-pregabalin; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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 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$SPLASH: splash10-0a4i-9100000000-e796506e6f7613145a03
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  37.0081 1.1 11
  38.0155 1.1 11
  39.0233 9.1 93
  41.0389 16.8 172
  43.0182 3.2 32
  43.0547 5.6 57
  44.0498 4.6 47
  45.0341 3.3 33
  53.0391 3.5 35
  55.0183 22 225
  55.0548 97.5 999
  56.0502 1.3 13
  57.0705 10 102
  58.029 7.9 80
  59.0495 11 112
  65.0397 1.5 15
  67.0417 3.8 38
  67.0539 2.7 27
  68.0504 1 10
  69.034 4.1 42
  69.0701 11.5 117
  70.0657 14.2 145
  77.0389 1.9 19
  79.0545 7.2 73
  80.0499 1.3 13
  81.0578 1.6 16
  81.0705 4.4 45
  82.0655 21.4 219
  83.0497 4 40
  83.0858 31.5 322
  91.054 5.4 55
  94.0649 3.2 32
  95.0801 1.9 19
  96.0805 5.5 56
  97.101 12.7 130
  99.0681 3 30
  100.0755 1.5 15
  105.0703 1.4 14
  107.086 4.2 43
  114.0905 1.4 14
  125.0967 3.8 38
  138.1279 23.9 244
  156.1389 21.5 220
  174.1489 1.9 19
//