ACCESSION: MSBNK-NaToxAq-NA000395
RECORD_TITLE: Lupanine; LC-ESI-ITFT; MS2; CE: 90%; 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 56

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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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 7.065 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 195.0837
MS$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$SPLASH: splash10-0019-1920000000-c288f3c17783a9a0f689
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  96.0808 C6H10N+ 1 96.0808 0.59
  98.0965 C6H12N+ 1 98.0964 0.25
  112.0758 C6H10NO+ 1 112.0757 1.33
  114.0914 C6H12NO+ 1 114.0913 0.35
  122.0969 C8H12N+ 1 122.0964 3.48
  134.0965 C9H12N+ 1 134.0964 0.42
  136.1121 C9H14N+ 1 136.1121 -0.01
  148.1121 C10H14N+ 1 148.1121 0.03
  150.1277 C10H16N+ 1 150.1277 -0.34
  152.1067 C9H14NO+ 1 152.107 -1.59
  166.1227 C10H16NO+ 1 166.1226 0.22
  204.138 C13H18NO+ 1 204.1383 -1.41
  206.154 C13H20NO+ 1 206.1539 0.37
  231.1857 C15H23N2+ 1 231.1856 0.44
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  96.0808 17962.3 153
  98.0965 10561.2 90
  112.0758 2312.4 19
  114.0914 28651.3 245
  122.0969 1134.7 9
  134.0965 17329.3 148
  136.1121 116753 999
  148.1121 4566.3 39
  150.1277 9828.8 84
  152.1067 1376.4 11
  166.1227 3998.8 34
  204.138 4263.3 36
  206.154 1147.2 9
  231.1857 49769.9 425
//