ACCESSION: MSBNK-NaToxAq-NA000335
RECORD_TITLE: Lupanine; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+
DATE: 2019.02.28
AUTHORS: Tobias Schulze, Jawameer Hama, Hubert Schupke, 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 35

CH$NAME: Lupanine
CH$NAME: 11-Isolupanine
CH$NAME: 7,15-diazatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadecan-6-one
CH$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$LINK: CAS 486-87-3
CH$LINK: PUBCHEM CID:119201
CH$LINK: INCHIKEY JYIJIIVLEOETIQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 106488

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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Synergi Polar RP, 2.5 um 100x3.0 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5/0 at 0 min, 95/5/0 at 2 min, 5/95/0 at 8 min, 5/80/15 at 12 min, 5/25/70 at 19 min, 3/2/95 at 19.5 min, 3/2/95 at 22 min, 95/5/0 at 23 min, 95/5/0 at 28 min
AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.145 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 236.0738
MS$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 2.11.0

PK$SPLASH: splash10-0002-1690000000-c7e2facd9533aceec777
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0651 C4H8N+ 1 70.0651 -0.44
  80.0495 C5H6N+ 1 80.0495 0.35
  84.0808 C5H10N+ 1 84.0808 0.69
  85.0648 C5H9O+ 1 85.0648 -0.44
  96.0806 C6H10N+ 1 96.0808 -1.99
  98.0964 C6H12N+ 1 98.0964 -0.62
  112.0757 C6H10NO+ 1 112.0757 0.16
  114.0913 C6H12NO+ 1 114.0913 -0.15
  134.0964 C9H12N+ 1 134.0964 -0.36
  136.112 C9H14N+ 1 136.1121 -0.28
  150.1278 C10H16N+ 1 150.1277 0.16
  247.1803 C15H23N2O+ 1 247.1805 -0.81
  249.1961 C15H25N2O+ 1 249.1961 -0.19
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  70.0651 4769.9 41
  80.0495 1133.1 9
  84.0808 3461.2 30
  85.0648 3819.7 33
  96.0806 2507.1 22
  98.0964 7157.3 62
  112.0757 4270.8 37
  114.0913 34297.8 301
  134.0964 4161.5 36
  136.112 42968.3 378
  150.1278 8902.8 78
  247.1803 9145.3 80
  249.1961 113551.1 999
//