ACCESSION: MSBNK-Athens_Univ-AU222802
RECORD_TITLE: Nornicotine; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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$SPLASH: splash10-001i-0900000000-f9d65ea20e70d97b17a7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  114.0927 C6H12NO+ 1 114.0913 11.74
  115.0543 C9H7+ 1 115.0542 0.7
  117.0566 C8H7N+ 1 117.0573 -5.98
  118.0619 C7[13]CH7N+ 1 118.0604 12.71
  120.0805 C8H10N+ 1 120.0808 -2.65
  130.0646 C9H8N+ 1 130.0651 -4.24
  131.0684 C8[13]CH8N+ 1 131.0683 0.76
  132.0798 C9H10N+ 1 132.0808 -7.12
  132.101 C4H12N4O+ 1 132.1006 3.42
  133.0836 C8[13]CH10N+ 1 133.0839 -2.25
  149.1065 C9H13N2+ 1 149.1073 -5.37
  150.1108 8[13]CH13N2+ 1 150.1103 3.33
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  114.0927 332 10
  115.0543 892 27
  117.0566 13384 407
  118.0619 1868 57
  120.0805 2704 82
  130.0646 32860 999
  131.0684 3536 108
  132.0798 30688 933
  132.101 7152 217
  133.0836 2824 86
  149.1065 18392 559
  150.1108 8904 271
//