ACCESSION: MSBNK-BAFG-CSL23111011669
RECORD_TITLE: Amantadine; 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$NAME: Amantadine
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₀H₁₇N
CH$EXACT_MASS: 151.1361
CH$SMILES: C1C2CC3CC1CC(C2)(C3)N
CH$IUPAC: InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2
CH$LINK: CAS 768-94-5
CH$LINK: INCHIKEY DKNWSYNQZKUICI-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 5.148 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 152.1434
MS$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$SPLASH: splash10-004u-9500000000-6a916a91d0e63922ba89
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  41.0387 1.4 17
  51.0231 1.3 16
  55.0542 4.2 53
  65.0384 2.1 26
  67.0542 13.5 170
  69.0696 2.7 34
  77.0387 33.8 427
  79.0545 46.9 593
  81.0698 17.8 225
  91.0546 23.6 298
  93.0701 46.1 583
  94.0775 1 12
  105.0701 4 50
  107.0856 30.8 389
  133.0995 0.9 11
  135.1172 78.9 999
//