ACCESSION: MSBNK-NaToxAq-NA003453
RECORD_TITLE: Nicotine; LC-ESI-ITFT; MS2; CE: 105%; R=15000; [M+H]+
DATE: 2020.02.22
AUTHORS: Tobias Schulze, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2020 by Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 2264

CH$NAME: Nicotine
CH$NAME: 3-[(2S)-1-methylpyrrolidin-2-yl]pyridine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₄N₂
CH$EXACT_MASS: 162.1157
CH$SMILES: CN1CCC[C@H]1c2cccnc2
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 D03365
CH$LINK: PUBCHEM CID:89594
CH$LINK: INCHIKEY SNICXCGAKADSCV-JTQLQIEISA-N
CH$LINK: CHEMSPIDER 80863
CH$LINK: COMPTOX DTXSID1020930

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 105% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50x2.1 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5/0 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.457 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 226.9511
MS$FOCUSED_ION: PRECURSOR_M/Z 163.123
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 2.14.1

PK$SPLASH: splash10-0159-0900000000-46da54be65a39c01c10b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0386 C6H5+ 1 77.0386 0.41
  79.0543 C6H7+ 1 79.0542 1.29
  84.0809 C5H10N+ 1 84.0808 1.44
  91.0542 C7H7+ 1 91.0542 -0.62
  92.0494 C6H6N+ 1 92.0495 -0.28
  103.054 C8H7+ 1 103.0542 -1.81
  106.0652 C7H8N+ 1 106.0651 0.8
  115.0542 C9H7+ 1 115.0542 -0.22
  117.0573 C8H7N+ 1 117.0573 0.15
  118.0657 C8H8N+ 1 118.0651 4.68
  120.0807 C8H10N+ 1 120.0808 -0.9
  130.0651 C9H8N+ 1 130.0651 0.1
  131.073 C9H9N+ 1 131.073 0.22
  132.0808 C9H10N+ 1 132.0808 0.22
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  77.0386 2044.7 28
  79.0543 1452.7 20
  84.0809 1620.7 22
  91.0542 1013.2 14
  92.0494 4559.9 64
  103.054 2695 37
  106.0652 11475.8 161
  115.0542 3954.4 55
  117.0573 70886.3 999
  118.0657 1197.6 16
  120.0807 5670 79
  130.0651 52176.7 735
  131.073 2224.3 31
  132.0808 6364.5 89
//