ACCESSION: MSBNK-NaToxAq-NA000365
RECORD_TITLE: Lupanine; LC-ESI-ITFT; MS2; CE: 85%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 85 % (nominal)
AC$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$SPLASH: splash10-000b-2890000000-ffaeceb395ece826807c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0652 C4H8N+ 1 70.0651 0.86
  80.0494 C5H6N+ 1 80.0495 -0.6
  84.0808 C5H10N+ 1 84.0808 0.71
  85.0649 C5H9O+ 1 85.0648 0.87
  96.0805 C6H10N+ 1 96.0808 -3.19
  98.0963 C6H12N+ 1 98.0964 -0.8
  112.0757 C6H10NO+ 1 112.0757 0.05
  114.0914 C6H12NO+ 1 114.0913 0.14
  134.0962 C9H12N+ 1 134.0964 -1.36
  136.1121 C9H14N+ 1 136.1121 0.33
  150.1278 C10H16N+ 1 150.1277 0.2
  247.1808 C15H23N2O+ 1 247.1805 1.06
  249.1961 C15H25N2O+ 1 249.1961 -0.11
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  70.0652 5377.6 106
  80.0494 1259.6 25
  84.0808 2339.9 46
  85.0649 2466.8 49
  96.0805 1651.5 32
  98.0963 3452 68
  112.0757 3153.2 62
  114.0914 15018.2 298
  134.0962 3287.8 65
  136.1121 25390.9 504
  150.1278 4956.6 98
  247.1808 3389.5 67
  249.1961 50268.7 999
//