ACCESSION: MSBNK-NaToxAq-NA000363
RECORD_TITLE: Lupanine; LC-ESI-ITFT; MS2; CE: 75%; 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 42

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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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 7.156 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$SPLASH: splash10-0002-0590000000-c226fd8c40d5021fdfab
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0651 C4H8N+ 1 70.0651 -0.34
  84.0808 C5H10N+ 1 84.0808 -0.11
  85.0648 C5H9O+ 1 85.0648 0.42
  96.0809 C6H10N+ 1 96.0808 1.1
  98.0965 C6H12N+ 1 98.0964 0.91
  112.0759 C6H10NO+ 1 112.0757 1.82
  114.0914 C6H12NO+ 1 114.0913 0.41
  134.0965 C9H12N+ 1 134.0964 0.46
  136.1122 C9H14N+ 1 136.1121 0.56
  150.1277 C10H16N+ 1 150.1277 -0.11
  152.1429 C10H18N+ 1 152.1434 -3.16
  204.1382 C13H18NO+ 1 204.1383 -0.55
  206.1543 C13H20NO+ 1 206.1539 1.8
  247.1807 C15H23N2O+ 1 247.1805 0.75
  249.1962 C15H25N2O+ 1 249.1961 0.38
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  70.0651 6648.3 32
  84.0808 3275.2 15
  85.0648 3966.9 19
  96.0809 2888.7 14
  98.0965 6394 31
  112.0759 2121.2 10
  114.0914 50514.5 246
  134.0965 6046.5 29
  136.1122 69468.8 339
  150.1277 9178.5 44
  152.1429 1754.6 8
  204.1382 1199.4 5
  206.1543 1426.5 6
  247.1807 13811.4 67
  249.1962 204679.6 999
//