ACCESSION: MSBNK-NaToxAq-NA003087
RECORD_TITLE: Nicotine; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75% (nominal)
AC$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 0.468 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 226.9513
MS$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$SPLASH: splash10-001i-0900000000-5ad622d6293314acaa2b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0387 C6H5+ 1 77.0386 1.16
  106.0651 C7H8N+ 1 106.0651 -0.05
  117.0573 C8H7N+ 1 117.0573 -0.09
  120.0806 C8H10N+ 1 120.0808 -1.33
  130.0651 C9H8N+ 1 130.0651 -0.26
  132.0807 C9H10N+ 1 132.0808 -0.37
  163.1229 C10H15N2+ 1 163.123 -0.17
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  77.0387 1246.1 33
  106.0651 8472.2 228
  117.0573 25241.1 680
  120.0806 4687.1 126
  130.0651 37080.4 999
  132.0807 29174.5 786
  163.1229 2720.6 73
//