ACCESSION: MSBNK-NaToxAq-NA000336
RECORD_TITLE: Lupanine; LC-ESI-ITFT; MS2; CE: 65%; 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 35

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$MASS_SPECTROMETRY: COLLISION_ENERGY 65 % (nominal)
AC$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 7.145 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$SPLASH: splash10-0019-1920000000-e16c8b20496a3607d57a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  84.0808 C5H10N+ 1 84.0808 0.6
  96.0808 C6H10N+ 1 96.0808 0.32
  98.0965 C6H12N+ 1 98.0964 0.4
  105.0696 C8H9+ 1 105.0699 -2.52
  112.0756 C6H10NO+ 1 112.0757 -0.93
  114.0913 C6H12NO+ 1 114.0913 -0.02
  134.0964 C9H12N+ 1 134.0964 0.09
  136.1121 C9H14N+ 1 136.1121 -0.17
  148.1121 C10H14N+ 1 148.1121 0.22
  150.1276 C10H16N+ 1 150.1277 -0.95
  152.1072 C9H14NO+ 1 152.107 1.39
  152.1432 C10H18N+ 1 152.1434 -1.47
  166.1224 C10H16NO+ 1 166.1226 -1.61
  204.1381 C13H18NO+ 1 204.1383 -0.76
  206.1531 C13H20NO+ 1 206.1539 -4.16
  231.1856 C15H23N2+ 1 231.1856 0.07
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  84.0808 1189 15
  96.0808 11575.2 147
  98.0965 8605.2 109
  105.0696 1110.7 14
  112.0756 1620.4 20
  114.0913 18312.8 232
  134.0964 11372.3 144
  136.1121 78599.9 999
  148.1121 2524.3 32
  150.1276 8481.7 107
  152.1072 1161 14
  152.1432 1443.4 18
  166.1224 2421.3 30
  204.1381 3940.6 50
  206.1531 2115.7 26
  231.1856 33481.2 425
//