ACCESSION: MSBNK-Athens_Univ-AU222803
RECORD_TITLE: Nornicotine; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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$SPLASH: splash10-00lr-0900000000-c15db03324adc5374c11
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0531 C9H7+ 1 115.0542 -9.59
  116.0496 C8H6N+ 1 116.0495 1.3
  117.0565 C8H7N+ 1 117.0573 -6.5
  118.0619 C7[13]CH7N+ 1 118.0604 12.71
  120.08 C8H10N+ 1 120.0808 -6.06
  128.0486 C9H6N+ 1 128.0495 -6.72
  130.0646 C9H8N+ 1 130.0651 -4.24
  131.0684 C8[13]CH8N+ 1 131.0683 0.76
  132.0794 C9H10N+ 1 132.0808 -10.38
  132.0999 C4H12N4O+ 1 132.1006 -4.93
  133.0836 C8[13]CH10N+ 1 133.0839 -2.25
  149.1055 C9H13N2+ 1 149.1073 -12.35
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  115.0531 644 42
  116.0496 344 23
  117.0565 10212 672
  118.0619 3092 204
  120.08 1064 70
  128.0486 380 25
  130.0646 15172 999
  131.0684 1920 126
  132.0794 3724 245
  132.0999 300 20
  133.0836 444 29
  149.1055 1680 111
//