ACCESSION: MSBNK-BAFG-CSL2311093590
RECORD_TITLE: Pregabalin; LC-ESI-QTOF; MS2; 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 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$SPLASH: splash10-0a4i-9100000000-d83a84febcc7b1da1f7c
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  43.0255 1.5 29
  55.0228 15 293
  55.044 0.6 11
  55.0601 51.1 999
  57.0743 5.9 115
  59.0527 2.8 54
  67.0563 0.8 15
  68.0521 7.6 148
  69.0366 3.1 60
  69.0729 10.5 205
  79.056 5 97
  81.0711 3.6 70
  82.0667 5.3 103
  83.0506 2.9 56
  83.0875 25.8 504
  91.0544 3.9 76
  97.1019 15.6 304
  105.0686 1.6 31
  107.0856 4.9 95
  124.1117 15.5 303
  125.0955 5 97
  142.1227 7.6 148
//