ACCESSION: MSBNK-Eawag-EQ335106
RECORD_TITLE: Memantine; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-0a4i-4900000000-5a87d54400c3e9720ad0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.25
  55.0543 C4H7+ 1 55.0542 0.61
  57.0699 C4H9+ 1 57.0699 0.58
  65.0386 C5H5+ 1 65.0386 0.36
  67.0542 C5H7+ 1 67.0542 0.35
  69.0699 C5H9+ 1 69.0699 0.19
  77.0386 C6H5+ 1 77.0386 -0.35
  79.0542 C6H7+ 1 79.0542 0.04
  81.0699 C6H9+ 1 81.0699 0.41
  83.0855 C6H11+ 1 83.0855 -0.32
  91.0543 C7H7+ 1 91.0542 0.59
  92.0621 C7H8+ 1 92.0621 0.09
  93.07 C7H9+ 1 93.0699 0.79
  95.0492 C6H7O+ 1 95.0491 0.93
  95.0856 C7H11+ 1 95.0855 0.35
  105.07 C8H9+ 1 105.0699 0.79
  106.0414 C7H6O+ 1 106.0413 1.07
  107.0855 C8H11+ 1 107.0855 0.22
  108.0934 C8H12+ 1 108.0934 0.45
  109.0648 C7H9O+ 1 109.0648 0.35
  109.1012 C8H13+ 1 109.1012 0.4
  119.0605 C7H7N2+ 1 119.0604 0.72
  119.0855 C9H11+ 1 119.0855 0.11
  121.1012 C9H13+ 1 121.1012 0.36
  123.0806 C8H11O+ 1 123.0804 1.21
  135.1169 C10H15+ 1 135.1168 0.24
  161.1323 C12H17+ 1 161.1325 -1.04
  163.1482 C12H19+ 1 163.1481 0.45
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  53.0386 3440634.2 3
  55.0543 20568276 22
  57.0699 1841002.1 2
  65.0386 10566199 11
  67.0542 17138514 18
  69.0699 43915480 48
  77.0386 6528643 7
  79.0542 71801424 79
  81.0699 59050584 65
  83.0855 12058651 13
  91.0543 166555616 183
  92.0621 3845282.5 4
  93.07 133586360 147
  95.0492 8236000 9
  95.0856 67455608 74
  105.07 88624552 97
  106.0414 2157278.2 2
  107.0855 906663488 999
  108.0934 1251926.5 1
  109.0648 47260380 52
  109.1012 3555152.5 3
  119.0605 37135188 40
  119.0855 6451224.5 7
  121.1012 71719176 79
  123.0806 1416557.8 1
  135.1169 22688426 24
  161.1323 1159037.9 1
  163.1482 128436504 141
//