ACCESSION: MSBNK-BAFG-CSL23111013065
RECORD_TITLE: Gabapentin-lactam; 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$NAME: Gabapentin-lactam
CH$COMPOUND_CLASS:
CH$FORMULA: C₉H₁₅NO
CH$EXACT_MASS: 153.1154
CH$SMILES: C1CCC2(CC1)CC(=O)NC2
CH$IUPAC: InChI=1S/C9H15NO/c11-8-6-9(7-10-8)4-2-1-3-5-9/h1-7H2,(H,10,11)
CH$LINK: CAS 64744-50-9
CH$LINK: INCHIKEY JAWPQJDOQPSNIQ-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 7.593 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 154.1227
MS$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$SPLASH: splash10-0uxs-9200000000-2065b10b6a3859c254d4
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  39.0222 1.1 58
  41.0385 1.5 79
  43.0175 0.6 31
  44.0126 1.8 95
  53.0383 0.7 37
  54.0333 1 53
  55.018 0.5 26
  55.054 4.8 255
  60.0444 1 53
  65.0384 1.9 100
  67.0541 16.5 876
  69.0698 1.1 58
  72.0443 2.3 122
  77.0381 2.3 122
  79.0547 1.1 58
  80.0611 0.8 42
  81.0693 0.7 37
  91.0547 3.5 185
  93.0698 3.7 196
  95.0854 18.3 972
  109.1015 1 53
  112.1127 0.7 37
  154.1229 18.8 999
//