ACCESSION: MSBNK-BAFG-CSL23111012741
RECORD_TITLE: (S)-N-methyl-pregabalin; LC-ESI-QTOF; MS2; 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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$SPLASH: splash10-0a59-9300000000-3dd582cc288389529eea
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  39.0233 5.5 26
  41.0389 13.9 68
  43.0183 7.5 36
  43.0546 6.6 32
  44.05 6 29
  45.0345 2.9 14
  55.0187 3.1 15
  55.0548 203.6 999
  57.0704 24.4 119
  58.0293 13.4 65
  59.0497 16 78
  67.0548 5.1 25
  69.034 7.9 38
  69.0705 26.7 131
  70.0656 10.4 51
  79.0545 14 68
  81.0699 10.1 49
  82.0655 61.9 303
  83.0491 9.5 46
  83.086 102.4 502
  91.0544 8.1 39
  94.0652 2.8 13
  95.085 3 14
  96.0812 14.2 69
  97.1014 49.8 244
  99.0684 7.5 36
  100.0764 3.3 16
  105.0697 3.6 17
  107.0856 15.9 78
  114.0918 5.9 28
  125.097 15.6 76
  138.1283 107.3 526
  156.1388 95.7 469
  174.1485 5.8 28
//