ACCESSION: MSBNK-NaToxAq-NA001654
RECORD_TITLE: (+)-Lupanine; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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 0.482 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 249.1955
MS$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$SPLASH: splash10-000b-2950000000-73fd0225e0f77a1efe5f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.054 C5H7+ 1 67.0542 -3.13
  70.065 C4H8N+ 1 70.0651 -1.12
  79.0542 C6H7+ 1 79.0542 -0.52
  80.0493 C5H6N+ 1 80.0495 -2.05
  84.0807 C5H10N+ 1 84.0808 -0.63
  85.0646 C5H9O+ 1 85.0648 -1.97
  96.0808 C6H10N+ 1 96.0808 -0.17
  98.0963 C6H12N+ 1 98.0964 -1.03
  112.0756 C6H10NO+ 1 112.0757 -0.39
  114.0912 C6H12NO+ 1 114.0913 -1.06
  124.1124 C8H14N+ 1 124.1121 2.54
  134.0963 C9H12N+ 1 134.0964 -1.12
  136.1119 C9H14N+ 1 136.1121 -0.99
  148.1119 C10H14N+ 1 148.1121 -1.47
  150.1277 C10H16N+ 1 150.1277 -0.45
  231.1852 C15H23N2+ 1 231.1856 -1.79
  247.1803 C15H23N2O+ 1 247.1805 -0.75
  249.1958 C15H25N2O+ 1 249.1961 -1.36
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  67.054 20363.8 12
  70.065 211696.3 130
  79.0542 17468.8 10
  80.0493 18398.2 11
  84.0807 94518.7 58
  85.0646 143164.8 88
  96.0808 54851 33
  98.0963 210945.4 129
  112.0756 67877.7 41
  114.0912 859987.5 529
  124.1124 19933.2 12
  134.0963 147039 90
  136.1119 1621470.9 999
  148.1119 22801.3 14
  150.1277 211346 130
  231.1852 26662.8 16
  247.1803 122833.5 75
  249.1958 1521135.2 937
//