MassBank Record: SM860101



 Memantine; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: 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, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
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$LINK: CHEMSPIDER 3914
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE 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 //