ACCESSION: MSBNK-BAFG-CSL23111012736
RECORD_TITLE: (S)-N-methyl-pregabalin; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-052u-9000000000-85e607ae51803513a5f9
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  35.9998 1.1 47
  37.0076 4.7 203
  38.0029 0.5 21
  38.0154 3.7 160
  39.0232 23.1 999
  41.0389 14.4 622
  42.0342 1.4 60
  43.0178 5.4 233
  43.0547 4 172
  44.0495 7.2 311
  44.9971 0.8 34
  45.0332 3.1 134
  50.016 0.5 21
  51.0234 0.8 34
  53.0391 2.7 116
  54.0335 1.3 56
  55.0181 4.4 190
  55.0429 0.8 34
  55.0545 13.4 579
  56.0496 0.8 34
  57.0704 0.5 21
  58.0282 1 43
  59.0494 4 172
  65.0391 0.9 38
  67.0417 1.1 47
  67.0548 0.7 30
  70.0646 2.3 99
  77.0394 1.2 51
  80.0494 0.8 34
  91.0544 0.5 21
  94.0644 0.4 17
//