ACCESSION: MSBNK-NaToxAq-NA000394
RECORD_TITLE: Lupanine; LC-ESI-ITFT; MS2; CE: 115%; 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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 115 % (nominal)
AC$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$SPLASH: splash10-01xa-5910000000-30787860301226d35f6a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.065 C4H8N+ 1 70.0651 -1.36
  84.0809 C5H10N+ 1 84.0808 1.04
  85.0649 C5H9O+ 1 85.0648 0.8
  98.0964 C6H12N+ 1 98.0964 -0.14
  112.0756 C6H10NO+ 1 112.0757 -0.38
  114.0914 C6H12NO+ 1 114.0913 0.15
  134.0962 C9H12N+ 1 134.0964 -1.62
  136.1121 C9H14N+ 1 136.1121 0.33
  148.1119 C10H14N+ 1 148.1121 -1
  150.1278 C10H16N+ 1 150.1277 0.68
  249.1957 C15H25N2O+ 1 249.1961 -1.9
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  70.065 5331.9 680
  84.0809 5022 640
  85.0649 1757.1 224
  98.0964 3023.2 385
  112.0756 4897.2 624
  114.0914 2008.5 256
  134.0962 4665.7 595
  136.1121 7830.5 999
  148.1119 1696.4 216
  150.1278 3381.4 431
  249.1957 3604.2 459
//