ACCESSION: MSBNK-NaToxAq-NA000302
RECORD_TITLE: Lupinine; LC-ESI-ITFT; MS2; CE: 50%; 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 26

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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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 3.877 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 236.0739
MS$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$SPLASH: splash10-0udi-1900000000-e7386b607608405b7c9b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0542 C5H7+ 1 67.0542 -0.48
  70.065 C4H8N+ 1 70.0651 -1.98
  79.0543 C6H7+ 1 79.0542 0.82
  81.0698 C6H9+ 1 81.0699 -1.32
  84.0808 C5H10N+ 1 84.0808 0.81
  93.0699 C7H9+ 1 93.0699 0.22
  96.0808 C6H10N+ 1 96.0808 0.1
  98.0964 C6H12N+ 1 98.0964 -0.41
  107.0856 C8H11+ 1 107.0855 0.58
  109.1012 C8H13+ 1 109.1012 0.53
  110.0965 C7H12N+ 1 110.0964 0.4
  124.1121 C8H14N+ 1 124.1121 -0.16
  137.1199 C9H15N+ 1 137.1199 -0.35
  150.1277 C10H16N+ 1 150.1277 -0.33
  152.1433 C10H18N+ 1 152.1434 -0.32
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  67.0542 1796.6 4
  70.065 2781.4 6
  79.0543 3366.4 8
  81.0698 3032.3 7
  84.0808 9549.9 23
  93.0699 6771.6 16
  96.0808 6643.8 16
  98.0964 19183.7 47
  107.0856 3415.7 8
  109.1012 2220.4 5
  110.0965 7784.2 19
  124.1121 37986.5 94
  137.1199 10478.3 26
  150.1277 6887.4 17
  152.1433 401821.5 999
//