ACCESSION: MSBNK-Athens_Univ-AU267904
RECORD_TITLE: Memantine; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2679

CH$NAME: Memantine
CH$NAME: 3,5-dimethyladamantan-1-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₂₁N
CH$EXACT_MASS: 179.1673997
CH$SMILES: CC12CC3CC(C)(C1)CC(N)(C3)C2
CH$IUPAC: InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3
CH$LINK: CAS 41100-52-1
CH$LINK: CHEBI 64312
CH$LINK: KEGG C13736
CH$LINK: PUBCHEM CID:4054
CH$LINK: INCHIKEY BUGYDGFZZOZRHP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3914
CH$LINK: COMPTOX DTXSID5045174

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.720 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 180.1741
MS$FOCUSED_ION: PRECURSOR_M/Z 180.1747
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-03di-0900000000-fe3a10c3c4ef737f6317
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  107.0869 C8H11+ 1 107.0855 12.82
  117.0703 C9H9+ 1 117.0699 3.26
  119.0853 C9H11+ 1 119.0855 -1.81
  121.1003 C9H13+ 1 121.1012 -7.42
  122.1039 C8[13]CH13+ 1 122.1051 -9.71
  133.0998 C10H13+ 1 133.1012 -10.22
  135.1161 C10H15+ 1 135.1168 -5.7
  161.1289 C12H17+ 1 161.1325 -22.41
  163.1471 C12H19+ 1 163.1481 -6.48
  164.1499 C11[13]CH19+ 1 164.152 -12.87
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  107.0869 344 19
  117.0703 352 19
  119.0853 1744 98
  121.1003 8828 498
  122.1039 884 49
  133.0998 1036 58
  135.1161 4060 229
  161.1289 392 22
  163.1471 17676 999
  164.1499 2292 129
//