ACCESSION: MSBNK-Keio_Univ-KO003602
RECORD_TITLE: (-)-Nicotine; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-03di-0900000000-440798524836a27b78b4
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  41.100 29703.0 1
  45.300 14851.5 1
  54.800 44554.5 1
  59.200 148515.0 1
  70.700 94059.5 1
  72.700 257426.0 1
  73.300 198020.0 1
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  79.900 400990.5 1
  81.200 69307.0 1
  81.400 14851.5 1
  84.300 1297031.0 1
  86.000 44554.5 1
  89.000 64356.5 1
  90.200 59406.0 1
  91.000 49505.0 1
  93.800 64356.5 1
  99.000 608911.5 1
  102.300 34653.5 1
  104.700 44554.5 1
  105.500 128713.0 1
  106.000 7435651.0 6
  108.300 44554.5 1
  109.100 19802.0 1
  113.200 237624.0 1
  114.400 351485.5 1
  115.000 108911.0 1
  116.500 54455.5 1
  117.000 2336636.0 2
  117.800 99010.0 1
  120.300 2386141.0 2
  128.400 198020.0 1
  130.200 10287139.0 8
  131.000 74257.5 1
  132.000 19074276.5 14
  145.000 198020.0 1
  146.100 1128714.0 1
  161.900 24752.5 1
  163.300 1322090431.0 999
  164.200 118812.0 1
//