ACCESSION: MSBNK-Eawag-EQ328003
RECORD_TITLE: Nornicotine; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3280

CH$NAME: Nornicotine
CH$NAME: 3-pyrrolidin-2-ylpyridine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₂N₂
CH$EXACT_MASS: 148.10005
CH$SMILES: c1cc(cnc1)C2CCCN2
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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 149.1072
MS$FOCUSED_ION: PRECURSOR_M/Z 149.1073
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 1.9.6

PK$SPLASH: splash10-001i-1900000000-641ce2610f3b89a02853
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0651 C4H8N+ 1 70.0651 -0.79
  80.0494 C5H6N+ 1 80.0495 -0.82
  92.0495 C6H6N+ 1 92.0495 0.16
  93.0573 C6H7N+ 1 93.0573 0.1
  94.0651 C6H8N+ 1 94.0651 0.05
  105.0699 C8H9+ 1 105.0699 0.6
  106.0651 C7H8N+ 1 106.0651 -0.15
  115.0542 C9H7+ 1 115.0542 -0.67
  117.0573 C8H7N+ 1 117.0573 -0.26
  118.065 C8H8N+ 1 118.0651 -0.64
  119.0728 C8H9N+ 1 119.073 -1.27
  120.0807 C8H10N+ 1 120.0808 -0.21
  130.0652 C9H8N+ 1 130.0651 0.26
  131.0729 C9H9N+ 1 131.073 -0.69
  132.0807 C9H10N+ 1 132.0808 -0.42
  149.1073 C9H13N2+ 1 149.1073 0.03
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  70.0651 10906853 102
  80.0494 38827828 363
  92.0495 175779.1 1
  93.0573 175765.7 1
  94.0651 179003.6 1
  105.0699 427980.8 4
  106.0651 23606398 221
  115.0542 1650811 15
  117.0573 18549030 173
  118.065 762025.6 7
  119.0728 806538.7 7
  120.0807 3808675.8 35
  130.0652 72623408 680
  131.0729 498371.1 4
  132.0807 106588960 999
  149.1073 74027704 693
//