ACCESSION: MSBNK-Keio_Univ-KO003603
RECORD_TITLE: (-)-Nicotine; LC-ESI-QQ; MS2; CE:20 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 N016

CH$NAME: Nicotine
CH$NAME: (S)-3-(1-methylpyrrolidin-2-yl)pyridine
CH$NAME: (-)-Nicotine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₁₄N₂
CH$EXACT_MASS: 162.11570
CH$SMILES: CN(C2)C(CC2)c(c1)cncc1
CH$IUPAC: InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1
CH$LINK: CAS 54-11-5
CH$LINK: CHEBI 17688
CH$LINK: KEGG C00745
CH$LINK: NIKKAJI J9.266E
CH$LINK: PUBCHEM SID:4007
CH$LINK: INCHIKEY SNICXCGAKADSCV-JTQLQIEISA-N
CH$LINK: COMPTOX DTXSID1020930

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 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 163
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-01q9-0900000000-926940dd7f4851dbd73b
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  38.900 49505.0 1
  40.600 84158.5 1
  44.100 955446.5 3
  46.000 44554.5 1
  55.000 54455.5 1
  57.900 84158.5 1
  70.100 500000.5 2
  71.800 59406.0 1
  74.100 39604.0 1
  78.000 64356.5 1
  79.200 69307.0 1
  80.200 13396053.0 42
  81.000 49505.0 1
  81.900 227723.0 1
  84.200 28584187.0 89
  87.800 34653.5 1
  89.100 69307.0 1
  91.200 138614.0 1
  92.100 470297.5 1
  94.100 3212874.5 10
  95.900 89109.0 1
  99.000 84158.5 1
  100.000 99010.0 1
  102.900 143564.5 1
  103.800 39604.0 1
  105.500 1589110.5 5
  106.100 102178320.0 320
  108.200 133663.5 1
  110.000 94059.5 1
  113.600 49505.0 1
  114.400 202970.5 1
  115.300 2084160.5 7
  117.200 31782210.0 99
  118.300 247525.0 1
  119.200 168317.0 1
  120.200 36094095.5 113
  128.000 173267.5 1
  130.100 151217973.0 473
  132.100 222604183.0 697
  134.200 623763.0 2
  144.000 39604.0 1
  146.300 643565.0 2
  161.300 34653.5 1
  163.300 319119131.0 999
//