ACCESSION: MSBNK-NaToxAq-NA001021
RECORD_TITLE: (+)-Lupanine; LC-ESI-ITFT; MS2; CE: 30%; 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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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 0.483 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 249.1956
MS$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$SPLASH: splash10-0002-0390000000-3831c51bb3b768b99709
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  94.0652 C6H8N+ 1 94.0651 0.69
  96.0808 C6H10N+ 1 96.0808 0.38
  98.0965 C6H12N+ 1 98.0964 0.33
  112.0757 C6H10NO+ 1 112.0757 0.19
  114.0913 C6H12NO+ 1 114.0913 0.04
  134.0965 C9H12N+ 1 134.0964 0.54
  136.1121 C9H14N+ 1 136.1121 0.17
  148.1122 C10H14N+ 1 148.1121 0.76
  150.1277 C10H16N+ 1 150.1277 0.08
  152.107 C9H14NO+ 1 152.107 0.29
  166.1227 C10H16NO+ 1 166.1226 0.43
  189.1386 C12H17N2+ 1 189.1386 0.07
  204.1383 C13H18NO+ 1 204.1383 0.2
  231.1858 C15H23N2+ 1 231.1856 1.02
  247.1814 C15H23N2O+ 1 247.1805 3.49
  249.1963 C15H25N2O+ 1 249.1961 0.64
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  94.0652 18000.6 2
  96.0808 146772.8 17
  98.0965 167188.2 19
  112.0757 87258.6 10
  114.0913 515615.8 60
  134.0965 258883.3 30
  136.1121 1760661.2 205
  148.1122 102536.9 11
  150.1277 307124.2 35
  152.107 51053.9 5
  166.1227 58733.6 6
  189.1386 64237.4 7
  204.1383 132607.9 15
  231.1858 708626.4 82
  247.1814 21223.6 2
  249.1963 8569614 999
//