ACCESSION: MSBNK-Eawag-EQ335109
RECORD_TITLE: Memantine; LC-ESI-QFT; MS2; CE: 180; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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$SPLASH: splash10-00kf-9000000000-f283a81168372575c2aa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.97
  51.023 C4H3+ 1 51.0229 0.85
  53.0022 C3HO+ 1 53.0022 1.11
  53.0386 C4H5+ 1 53.0386 0.82
  53.9975 C2NO+ 1 53.9974 0.74
  55.0543 C4H7+ 1 55.0542 0.61
  62.0151 C5H2+ 1 62.0151 -0.67
  63.023 C5H3+ 1 63.0229 0.37
  65.0386 C5H5+ 1 65.0386 0.36
  66.0464 C5H6+ 1 66.0464 -0.78
  67.0542 C5H7+ 1 67.0542 0.35
  69.0697 C5H9+ 1 69.0699 -2.56
  77.0386 C6H5+ 1 77.0386 -0.35
  78.0086 C3N3+ 1 78.0087 -0.94
  78.0464 C6H6+ 1 78.0464 -0.15
  79.0542 C6H7+ 1 79.0542 0.17
  80.0621 C6H8+ 1 80.0621 0.73
  81.0335 C5H5O+ 1 81.0335 0.6
  81.0699 C6H9+ 1 81.0699 0.04
  91.0543 C7H7+ 1 91.0542 0.59
  92.0621 C7H8+ 1 92.0621 0.2
  93.07 C7H9+ 1 93.0699 0.89
  94.0414 C6H6O+ 1 94.0413 1.42
  95.0492 C6H7O+ 1 95.0491 0.62
  103.0543 C8H7+ 1 103.0542 0.42
  104.0621 C8H8+ 1 104.0621 0.46
  105.0448 C6H5N2+ 1 105.0447 0.72
  105.07 C8H9+ 1 105.0699 0.7
  107.0856 C8H11+ 1 107.0855 0.31
  109.0649 C7H9O+ 1 109.0648 0.9
  117.0697 C9H9+ 1 117.0699 -1.17
  119.0604 C7H7N2+ 1 119.0604 0.21
  119.0857 C9H11+ 1 119.0855 1.12
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  50.0151 13294672 43
  51.023 23800150 78
  53.0022 8924091 29
  53.0386 22838734 75
  53.9975 2744890.8 9
  55.0543 17433630 57
  62.0151 2270540.8 7
  63.023 17455162 57
  65.0386 295934912 976
  66.0464 2053277.4 6
  67.0542 19016290 62
  69.0697 308999.5 1
  77.0386 36228704 119
  78.0086 421353 1
  78.0464 5114898 16
  79.0542 42493008 140
  80.0621 392748.1 1
  81.0335 2080366.2 6
  81.0699 4278094 14
  91.0543 302616544 999
  92.0621 7024802.5 23
  93.07 5376117 17
  94.0414 1070547.4 3
  95.0492 62316556 205
  103.0543 11601897 38
  104.0621 461577.2 1
  105.0448 33596480 110
  105.07 27640758 91
  107.0856 3744620 12
  109.0649 3917064.5 12
  117.0697 397431.6 1
  119.0604 3621372.2 11
  119.0857 870909.9 2
//