ACCESSION: MSBNK-NaToxAq-NA000272
RECORD_TITLE: Lupinine; LC-ESI-ITFT; MS2; CE: 45%; 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 19

CH$NAME: Lupinine
CH$NAME: [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methanol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₉NO
CH$EXACT_MASS: 169.1467
CH$SMILES: OC[C@@H]1CCCN2CCCC[C@H]12
CH$IUPAC: InChI=1S/C10H19NO/c12-8-9-4-3-7-11-6-2-1-5-10(9)11/h9-10,12H,1-8H2/t9-,10+/m0/s1
CH$LINK: CAS 486-70-4
CH$LINK: CHEBI 28012
CH$LINK: KEGG C10773
CH$LINK: PUBCHEM CID:91461
CH$LINK: INCHIKEY HDVAWXXJVMJBAR-VHSXEESVSA-N
CH$LINK: CHEMSPIDER 82587
CH$LINK: COMPTOX DTXSID00197565

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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 3.785 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 236.0741
MS$FOCUSED_ION: PRECURSOR_M/Z 170.1539
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$SPLASH: splash10-0udi-0900000000-d04f00257842f3bc73e7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.065 C4H8N+ 1 70.0651 -1.71
  79.054 C6H7+ 1 79.0542 -2.24
  84.0807 C5H10N+ 1 84.0808 -0.81
  93.07 C7H9+ 1 93.0699 0.96
  96.0807 C6H10N+ 1 96.0808 -0.51
  98.0965 C6H12N+ 1 98.0964 0.43
  107.0856 C8H11+ 1 107.0855 0.58
  109.1012 C8H13+ 1 109.1012 0.39
  110.0966 C7H12N+ 1 110.0964 1.6
  124.1121 C8H14N+ 1 124.1121 0.51
  137.12 C9H15N+ 1 137.1199 0.66
  150.1279 C10H16N+ 1 150.1277 1.28
  152.1434 C10H18N+ 1 152.1434 0.18
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  70.065 1101.5 2
  79.054 1681.1 3
  84.0807 5205.2 11
  93.07 3547.9 8
  96.0807 4238.7 9
  98.0965 18818.5 43
  107.0856 2591.4 5
  109.1012 1200.7 2
  110.0966 6100.5 14
  124.1121 33096.1 76
  137.12 10154.1 23
  150.1279 5684.8 13
  152.1434 433837.6 999
//