ACCESSION: MSBNK-BAFG-CSL23111012746
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$SPLASH: splash10-0a4i-9000000000-038a7b31e3a34f1392a8
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  39.0235 13.7 78
  41.0392 26.1 149
  43.0183 7.8 44
  43.0547 9.6 54
  44.0501 7.1 40
  45.0341 4.7 26
  53.0393 4.4 25
  55.0191 7.5 42
  55.055 174.4 999
  56.0497 1.9 10
  57.0704 12.8 73
  58.0293 10.2 58
  59.0501 15.6 89
  65.0392 2.2 12
  67.0415 4 22
  67.0543 4 22
  69.034 5.8 33
  69.0705 16.3 93
  70.0656 22.4 128
  77.0381 2.5 14
  79.0546 9.5 54
  80.0501 1.9 10
  81.0579 2.1 12
  81.0698 5.6 32
  82.0659 27.7 158
  83.0495 3.8 21
  83.086 33.7 193
  91.0548 8.8 50
  94.0655 5.4 30
  95.0796 2.3 13
  96.0813 7.9 45
  97.1017 3.9 22
  99.0681 4.2 24
  105.0713 3.2 18
  107.0848 2.8 16
  138.1283 8.5 48
  156.1369 2.5 14
//