ACCESSION: MSBNK-Eawag-EQ335105
RECORD_TITLE: Memantine; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-0a4i-2900000000-eb58e236084a93a3d37b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 -0.5
  55.0542 C4H7+ 1 55.0542 0.06
  57.0699 C4H9+ 1 57.0699 1.11
  65.0386 C5H5+ 1 65.0386 -0.25
  67.0542 C5H7+ 1 67.0542 -0.1
  69.0699 C5H9+ 1 69.0699 0.05
  71.0855 C5H11+ 1 71.0855 0.33
  77.0385 C6H5+ 1 77.0386 -0.73
  79.0542 C6H7+ 1 79.0542 0.04
  81.0699 C6H9+ 1 81.0699 0.41
  83.0855 C6H11+ 1 83.0855 -0.44
  91.0543 C7H7+ 1 91.0542 0.59
  93.07 C7H9+ 1 93.0699 0.79
  95.0856 C7H11+ 1 95.0855 0.35
  105.0699 C8H9+ 1 105.0699 0.6
  107.0855 C8H11+ 1 107.0855 0.12
  109.0648 C7H9O+ 1 109.0648 0.26
  109.1012 C8H13+ 1 109.1012 0.67
  119.0605 C7H7N2+ 1 119.0604 0.8
  119.0855 C9H11+ 1 119.0855 -0.31
  121.1012 C9H13+ 1 121.1012 0.44
  123.0804 C8H11O+ 1 123.0804 -0.42
  135.1169 C10H15+ 1 135.1168 0.24
  161.1323 C12H17+ 1 161.1325 -1.22
  163.1481 C12H19+ 1 163.1481 0.14
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  53.0386 1695792.2 1
  55.0542 11137006 10
  57.0699 1996500.8 1
  65.0386 3709447.2 3
  67.0542 5932989.5 5
  69.0699 39416912 37
  71.0855 1566185.4 1
  77.0385 3443256.8 3
  79.0542 31704902 30
  81.0699 61587504 58
  83.0855 13672542 13
  91.0543 54366880 52
  93.07 119078864 114
  95.0856 63338916 60
  105.0699 38800076 37
  107.0855 1043272000 999
  109.0648 17707840 16
  109.1012 2317485 2
  119.0605 12483080 11
  119.0855 2235988.2 2
  121.1012 90389000 86
  123.0804 1201834.9 1
  135.1169 40160524 38
  161.1323 1361603.4 1
  163.1481 500316288 479
//