ACCESSION: MSBNK-NaToxAq-NA003451
RECORD_TITLE: Nicotine; LC-ESI-ITFT; MS2; CE: 95%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 95% (nominal)
AC$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$SPLASH: splash10-00lr-0900000000-7fc75b0de2267b6a9658
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0385 C6H5+ 1 77.0386 -0.87
  91.0541 C7H7+ 1 91.0542 -1.63
  92.0494 C6H6N+ 1 92.0495 -1.36
  105.0444 C6H5N2+ 1 105.0447 -3.16
  105.0697 C8H9+ 1 105.0699 -1.69
  106.0651 C7H8N+ 1 106.0651 -0.13
  115.0542 C9H7+ 1 115.0542 0.18
  117.0573 C8H7N+ 1 117.0573 0.09
  120.0809 C8H10N+ 1 120.0808 1
  130.0651 C9H8N+ 1 130.0651 -0.02
  131.0732 C9H9N+ 1 131.073 1.73
  132.0808 C9H10N+ 1 132.0808 -0.13
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  77.0385 2171.2 34
  91.0541 1268.1 20
  92.0494 3501 55
  105.0444 1316.8 20
  105.0697 1558 24
  106.0651 13111.2 207
  115.0542 4297.4 68
  117.0573 62981.2 999
  120.0809 8474.7 134
  130.0651 60623.1 961
  131.0732 1228.9 19
  132.0808 13672.8 216
//