ACCESSION: MSBNK-Athens_Univ-AU267906
RECORD_TITLE: Memantine; LC-ESI-QTOF; MS2; CE: Ramp 17.3-25.9 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 17.3-25.9 eV
AC$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 6.725 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$FOCUSED_ION: BASE_PEAK 180.1744
MS$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$SPLASH: splash10-03di-0900000000-8e730e3af26f41e30752
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0695 C5H9+ 1 69.0699 -5.47
  79.0542 C6H7+ 1 79.0542 0.28
  81.0698 C6H9+ 1 81.0699 -0.57
  83.0854 C6H11+ 1 83.0855 -2.08
  91.0547 C7H7+ 1 91.0542 5.62
  93.0704 C7H9+ 1 93.0699 5.97
  95.0859 C7H11+ 1 95.0855 4.29
  105.0716 C8H9+ 1 105.0699 16.8
  107.0871 C8H11+ 1 107.0855 14.77
  108.0904 C7[13]CH11+ 1 108.0894 9
  121.1011 C9H13+ 1 121.1012 -0.88
  135.1167 C10H15+ 1 135.1168 -0.78
  163.1475 C12H19+ 1 163.1481 -3.57
  164.151 C11[13]CH19+ 1 164.152 -6.08
  165.1545 C10[13]C2H19+ 1 165.1554 -5.5
  180.1747 C12H22N+ 1 180.1747 -0.12
  181.1774 C11[13]CH22N+ 1 181.1786 -6.53
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  69.0695 8836 16
  79.0542 5668 10
  81.0698 18320 34
  83.0854 3396 6
  91.0547 5116 9
  93.0704 27160 51
  95.0859 13540 25
  105.0716 3352 6
  107.0871 197224 370
  108.0904 13952 26
  121.1011 20128 37
  135.1167 10236 19
  163.1475 531304 999
  164.151 75252 141
  165.1545 3796 7
  180.1747 62020 116
  181.1774 6064 11
//