ACCESSION: MSBNK-BAFG-CSL2311093593
RECORD_TITLE: Pregabalin; LC-ESI-QTOF; MS2; 50 V
DATE: 2023.11.09
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$NAME: Pregabalin
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₈H₁₇NO₂
CH$EXACT_MASS: 159.1259
CH$SMILES: CC(C)C[C@H](CN)CC(O)=O
CH$IUPAC: InChI=1S/C8H17NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)/t7-/m0/s1
CH$LINK: CAS 148553-50-8
CH$LINK: INCHIKEY AYXYPKUFHZROOJ-ZETCQYMHSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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 5.167 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 160.1332
MS$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$SPLASH: splash10-0a4i-9000000000-482637ba2ade322f734a
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  43.0263 0.8 50
  53.0446 0.9 56
  55.0234 4.8 301
  55.0401 0.5 31
  55.0596 15.9 999
  57.0743 0.5 31
  59.0534 1.6 100
  65.0426 1 62
  68.0526 1.2 75
  69.0749 1.4 87
  77.0412 1.3 81
  79.0573 0.8 50
  81.0717 0.6 37
  82.0657 0.6 37
  83.0536 0.5 31
  83.0865 1.1 69
  91.0541 0.9 56
//