MassBank Record: KO003604

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(-)-Nicotine; LC-ESI-QQ; MS2; CE:30 V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO003604
RECORD_TITLE: (-)-Nicotine; LC-ESI-QQ; MS2; CE:30 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: 162.1157
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$LINK: COMPTOX DTXSID1020930
CH$LINK: INCHIKEY SNICXCGAKADSCV-JTQLQIEISA-N
CH$LINK: KEGG C00745
CH$LINK: NIKKAJI J9.266E
CH$LINK: PUBCHEM SID:4007

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 30 V

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

PK$SPLASH: splash10-00lr-0900000000-6bccc06d40ab273cf972
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  39.0 44554.5 1.0
  42.0 54455.5 1.0
  44.1 3722780.0 15.0
  54.2 163366.0 1.0
  58.2 202970.0 1.0
  65.0 173268.0 1.0
  66.9 242574.0 1.0
  68.8 64356.5 1.0
  70.1 871288.0 3.0
  71.9 39604.0 1.0
  73.7 54455.5 1.0
  76.9 628714.0 3.0
  77.8 1326730.0 5.0
  79.1 1222770.0 5.0
  80.0 1.30842E7 52.0
  82.1 995050.0 4.0
  84.2 2.14753E7 85.0
  88.9 128713.0 1.0
  90.2 455446.0 2.0
  91.2 2198020.0 9.0
  92.1 7648520.0 30.0
  93.1 1504950.0 6.0
  94.1 2128720.0 8.0
  94.7 84158.5 1.0
  96.3 178218.0 1.0
  99.0 19802.0 1.0
  99.9 29703.0 1.0
  101.9 34653.5 1.0
  102.9 2920800.0 12.0
  104.2 306931.0 1.0
  104.9 4896040.0 19.0
  106.1 8.00842E7 319.0
  108.1 84158.5 1.0
  110.2 252476.0 1.0
  113.9 118812.0 1.0
  115.1 1.1505E7 46.0
  116.1 336634.0 1.0
  117.1 2.15723008E8 858.0
  118.3 2366340.0 9.0
  119.0 435644.0 2.0
  120.2 3.53664E7 141.0
  121.1 24752.5 1.0
  128.2 400990.0 2.0
  129.0 128713.0 1.0
  130.1 2.51099008E8 999.0
  131.0 4539610.0 18.0
  132.1 8.11832E7 323.0
  134.1 450496.0 2.0
  139.9 19802.0 1.0
  144.0 49505.0 1.0
  146.2 183168.0 1.0
  147.9 39604.0 1.0
  161.3 14851.5 1.0
  163.2 8559410.0 34.0
//