ACCESSION: MSBNK-Athens_Univ-AU222804
RECORD_TITLE: Nornicotine; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2015.12.05
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2228

CH$NAME: Nornicotine
CH$NAME: 3-(pyrrolidin-2-yl)pyridine
CH$NAME: 3-pyrrolidin-2-ylpyridine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₂N₂
CH$EXACT_MASS: 148.1000484
CH$SMILES: C1CNC(C1)C1=CC=CN=C1
CH$IUPAC: InChI=1S/C9H12N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7,9,11H,2,4,6H2
CH$LINK: CAS 5746-86-1
CH$LINK: KEGG C06524
CH$LINK: PUBCHEM CID:412
CH$LINK: INCHIKEY MYKUKUCHPMASKF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 21108497

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.7 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 149.1064
MS$FOCUSED_ION: PRECURSOR_M/Z 149.1073
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3

PK$SPLASH: splash10-0159-0900000000-c74af7c19e9329720e4e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  117.0566 C8H7N+ 1 117.0573 -5.89
  118.0619 C7[13]CH7N+ 1 118.0604 12.71
  120.0824 C8H10N+ 1 120.0808 13.86
  128.0485 C9H6N+ 1 128.0495 -7.88
  130.0648 C9H8N+ 1 130.0651 -2.54
  131.0684 C8[13]CH8N+ 1 131.0683 0.76
  132.0823 C9H10N+ 1 132.0808 11.58
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  117.0566 4748 866
  118.0619 1580 288
  120.0824 388 70
  128.0485 484 88
  130.0648 5472 999
  131.0685 768 140
  132.0823 372 67
//