ACCESSION: MSBNK-NaToxAq-NA000364
RECORD_TITLE: Lupanine; LC-ESI-ITFT; MS2; CE: 60%; 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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0019-1930000000-c55cc3204c7e14cb6f34
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  80.0493 C5H6N+ 1 80.0495 -1.93
  84.0809 C5H10N+ 1 84.0808 1.98
  96.0808 C6H10N+ 1 96.0808 -0.09
  98.0964 C6H12N+ 1 98.0964 0.06
  112.0756 C6H10NO+ 1 112.0757 -0.56
  114.0913 C6H12NO+ 1 114.0913 -0.26
  134.0965 C9H12N+ 1 134.0964 0.35
  136.1121 C9H14N+ 1 136.1121 0
  150.1278 C10H16N+ 1 150.1277 0.3
  152.1436 C10H18N+ 1 152.1434 1.35
  166.1228 C10H16NO+ 1 166.1226 1.07
  204.1384 C13H18NO+ 1 204.1383 0.49
  206.1541 C13H20NO+ 1 206.1539 0.54
  231.1856 C15H23N2+ 1 231.1856 -0.06
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  80.0493 1901.9 12
  84.0809 2033.8 13
  96.0808 21832.1 144
  98.0964 12888.3 85
  112.0756 4713.1 31
  114.0913 38378 253
  134.0965 21531.8 142
  136.1121 151064.2 999
  150.1278 17562.5 116
  152.1436 2671.5 17
  166.1228 5835.4 38
  204.1384 7405.9 48
  206.1541 2943.8 19
  231.1856 70564.5 466
//