ACCESSION: MSBNK-Keio_Univ-KO002187
RECORD_TITLE: Amantadine; LC-ESI-QQ; MS2; CE:50 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID A061

CH$NAME: 1-Adamantanamine
CH$NAME: Amantadine
CH$COMPOUND_CLASS: Non-Natural Product
CH$FORMULA: C₁₀H₁₇N
CH$EXACT_MASS: 151.13610
CH$SMILES: NC(C3)(C1)CC(C2)CC(CC23)1
CH$IUPAC: InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2
CH$LINK: CAS 768-94-5
CH$LINK: CHEBI 2618
CH$LINK: KEGG C06818
CH$LINK: NIKKAJI J6.971J
CH$LINK: PUBCHEM SID:9036
CH$LINK: INCHIKEY DKNWSYNQZKUICI-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8022117

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V

MS$FOCUSED_ION: PRECURSOR_M/Z 152
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004l-9000000000-8bc5ffed5487b0edffaf
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  39.300 103960.5 4
  40.900 638614.5 26
  43.200 158416.0 6
  45.000 1326734.0 54
  51.000 113861.5 5
  53.300 232673.5 10
  55.100 2574260.0 105
  56.400 19802.0 1
  65.100 950496.0 39
  65.900 118812.0 5
  67.100 7049512.0 288
  69.200 1242575.5 51
  77.000 21876259.5 895
  78.100 316832.0 13
  79.000 24410915.5 999
  81.100 8113869.5 332
  85.200 24752.5 1
  91.200 13386152.0 548
  91.700 113861.5 5
  93.200 10564367.0 432
  94.100 202970.5 8
  95.300 1985150.5 81
  103.200 108911.0 4
  105.300 1792081.0 73
  107.300 4668321.5 191
  109.200 163366.5 7
  115.300 39604.0 2
  119.200 84158.5 3
  133.100 99010.0 4
  133.300 74257.5 3
  135.400 3252478.5 133
//