ACCESSION: MSBNK-Eawag-EQ335108
RECORD_TITLE: Memantine; LC-ESI-QFT; MS2; CE: 150; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3351

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(C1)(CC(C3)(C2)N)C
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 19982-08-2
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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 180.1746
MS$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 1.9.6

PK$SPLASH: splash10-0006-9100000000-608b372857aacd60eb61
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.57
  51.023 C4H3+ 1 51.0229 0.66
  53.0022 C3HO+ 1 53.0022 0.55
  53.0386 C4H5+ 1 53.0386 0.82
  53.9975 C2NO+ 1 53.9974 0.18
  55.0543 C4H7+ 1 55.0542 0.79
  62.0151 C5H2+ 1 62.0151 -0.51
  63.0229 C5H3+ 1 63.0229 0.06
  65.0386 C5H5+ 1 65.0386 0.36
  66.0464 C5H6+ 1 66.0464 0.28
  67.0542 C5H7+ 1 67.0542 0.35
  69.0699 C5H9+ 1 69.0699 0.05
  77.0386 C6H5+ 1 77.0386 -0.35
  78.0464 C6H6+ 1 78.0464 -0.41
  79.0542 C6H7+ 1 79.0542 0.17
  80.0621 C6H8+ 1 80.0621 0.1
  81.0335 C5H5O+ 1 81.0335 -0.14
  81.0699 C6H9+ 1 81.0699 0.41
  89.0385 C7H5+ 1 89.0386 -1.2
  91.0543 C7H7+ 1 91.0542 0.59
  92.0621 C7H8+ 1 92.0621 0.31
  93.0699 C7H9+ 1 93.0699 0.68
  94.0414 C6H6O+ 1 94.0413 0.68
  95.0492 C6H7O+ 1 95.0491 0.62
  95.0856 C7H11+ 1 95.0855 0.77
  103.0542 C8H7+ 1 103.0542 0.13
  105.0448 C6H5N2+ 1 105.0447 0.62
  105.07 C8H9+ 1 105.0699 0.7
  106.0777 C8H10+ 1 106.0777 0.08
  107.0856 C8H11+ 1 107.0855 0.5
  109.0649 C7H9O+ 1 109.0648 0.72
  117.0699 C9H9+ 1 117.0699 0.54
  119.0605 C7H7N2+ 1 119.0604 0.8
  119.0855 C9H11+ 1 119.0855 -0.31
  121.1012 C9H13+ 1 121.1012 0.11
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  50.0151 4203793.5 8
  51.023 6606289 13
  53.0022 5881266 11
  53.0386 20063532 40
  53.9975 1005237.1 2
  55.0543 29272512 59
  62.0151 612811 1
  63.0229 6836344 13
  65.0386 230289744 468
  66.0464 1380123.9 2
  67.0542 34359616 69
  69.0699 4075566.5 8
  77.0386 30485642 61
  78.0464 2270701.2 4
  79.0542 87410280 177
  80.0621 1418924.4 2
  81.0335 1888229.4 3
  81.0699 13556777 27
  89.0385 1105783.5 2
  91.0543 491424384 999
  92.0621 15672899 31
  93.0699 23345426 47
  94.0414 522606.8 1
  95.0492 60266532 122
  95.0856 7588189.5 15
  103.0542 12664338 25
  105.0448 32935426 66
  105.07 81199728 165
  106.0777 561460.2 1
  107.0856 40577040 82
  109.0649 20898476 42
  117.0699 1004265.5 2
  119.0605 17859718 36
  119.0855 2185010.8 4
  121.1012 1197313.2 2
//