ACCESSION: MSBNK-NaToxAq-NA001268
RECORD_TITLE: (+)-Lupanine; LC-ESI-ITFT; MS2; CE: 65%; R=15000; [M+H]+
DATE: 2019.07.31
AUTHORS: Tobias Schulze, Vaidotas Kisielius, Xiaomeng Liang, Mulatu Yohannes Nanusha, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany and University of Copenhagen (UCPH), Denmark
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 29

CH$NAME: (+)-Lupanine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₂₄N₂O
CH$EXACT_MASS: 248.1889
CH$SMILES: C1CCN2CC3CC(C2C1)CN4C3CCCC4=O
CH$IUPAC: InChI=1S/C15H24N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h11-14H,1-10H2
CH$LINK: INCHIKEY JYIJIIVLEOETIQ-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:119201

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$MASS_SPECTROMETRY: COLLISION_ENERGY 65 % (nominal)
AC$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 0.484 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 249.1958
MS$FOCUSED_ION: PRECURSOR_M/Z 249.1961
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 2.12.0

PK$SPLASH: splash10-0002-0490000000-4429562aa41f3505c2f8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0651 C4H8N+ 1 70.0651 -0.39
  80.0495 C5H6N+ 1 80.0495 -0.25
  84.0808 C5H10N+ 1 84.0808 0.69
  85.0649 C5H9O+ 1 85.0648 0.91
  96.0808 C6H10N+ 1 96.0808 0.04
  98.0964 C6H12N+ 1 98.0964 -0.15
  110.0964 C7H12N+ 1 110.0964 -0.41
  112.0756 C6H10NO+ 1 112.0757 -0.47
  114.0913 C6H12NO+ 1 114.0913 -0.26
  134.0965 C9H12N+ 1 134.0964 0.43
  136.1121 C9H14N+ 1 136.1121 0.12
  138.1278 C9H16N+ 1 138.1277 0.57
  148.1118 C10H14N+ 1 148.1121 -1.78
  150.1278 C10H16N+ 1 150.1277 0.38
  152.1432 C10H18N+ 1 152.1434 -1.14
  166.1226 C10H16NO+ 1 166.1226 -0.24
  204.1384 C13H18NO+ 1 204.1383 0.33
  231.1855 C15H23N2+ 1 231.1856 -0.18
  247.1809 C15H23N2O+ 1 247.1805 1.62
  249.1962 C15H25N2O+ 1 249.1961 0.19
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  70.0651 27779.5 23
  80.0495 6267 5
  84.0808 11490.2 9
  85.0649 14165.3 12
  96.0808 11680 10
  98.0964 39996.4 34
  110.0964 3675.1 3
  112.0756 7607.8 6
  114.0913 150225.5 129
  134.0965 20628.4 17
  136.1121 301790.6 259
  138.1278 2260.2 1
  148.1118 2871.9 2
  150.1278 38888.2 33
  152.1432 4472 3
  166.1226 2917 2
  204.1384 4331.5 3
  231.1855 9590.9 8
  247.1809 27111.5 23
  249.1962 1161089.8 999
//