ACCESSION: MSBNK-CASMI_2016-SM860101
RECORD_TITLE: Memantine; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8601

CH$NAME: Memantine
CH$NAME: 3,5-dimethyladamantan-1-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₂₁N
CH$EXACT_MASS: 179.16740
CH$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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.018 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

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 loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-03di-0900000000-bbf1127413d0f995a000
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0699 C5H9+ 1 69.0699 0.51
  81.0699 C6H9+ 1 81.0699 -0.19
  91.054 C7H7+ 1 91.0542 -2.94
  93.0698 C7H9+ 1 93.0699 -0.53
  95.0855 C7H11+ 1 95.0855 -0.13
  105.0698 C8H9+ 1 105.0699 -0.32
  107.0855 C8H11+ 1 107.0855 -0.23
  121.1012 C9H13+ 1 121.1012 0.11
  135.1168 C10H15+ 1 135.1168 -0.37
  163.148 C12H19+ 1 163.1481 -0.5
  180.1746 C12H22N+ 1 180.1747 -0.35
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  69.0699 665849.2 2
  81.0699 1976327.6 6
  91.054 819750.5 2
  93.0698 3238995.2 10
  95.0855 1408537.6 4
  105.0698 400414.6 1
  107.0855 41519192 129
  121.1012 3638299.5 11
  135.1168 1923531.8 5
  163.148 320742496 999
  180.1746 104011792 323
//