ACCESSION: MSBNK-NaToxAq-NA000329
RECORD_TITLE: Lupinine; LC-ESI-ITFT; MS2; CE: 55%; 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 34

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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 % (nominal)
AC$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 3.909 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$SPLASH: splash10-0udi-0900000000-1ed255fe3cc57cd501ca
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0542 C5H7+ 1 67.0542 -0.26
  70.0651 C4H8N+ 1 70.0651 -0.54
  79.0543 C6H7+ 1 79.0542 0.79
  81.0697 C6H9+ 1 81.0699 -1.67
  84.0807 C5H10N+ 1 84.0808 -0.4
  93.0699 C7H9+ 1 93.0699 -0.06
  96.0808 C6H10N+ 1 96.0808 0.16
  98.0964 C6H12N+ 1 98.0964 0.08
  107.0855 C8H11+ 1 107.0855 -0.13
  109.1008 C8H13+ 1 109.1012 -3.23
  110.0965 C7H12N+ 1 110.0964 0.62
  124.1121 C8H14N+ 1 124.1121 0.06
  137.1199 C9H15N+ 1 137.1199 -0.3
  150.1278 C10H16N+ 1 150.1277 0.47
  152.1433 C10H18N+ 1 152.1434 -0.27
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  67.0542 1658 4
  70.0651 3279.9 8
  79.0543 2962.7 7
  81.0697 2578.1 6
  84.0807 7070.1 18
  93.0699 5721.4 14
  96.0808 6033.2 15
  98.0964 18256.9 47
  107.0855 4250.2 11
  109.1008 1818.1 4
  110.0965 6770.7 17
  124.1121 34544.6 90
  137.1199 9298.2 24
  150.1278 5777.4 15
  152.1433 382074.9 999
//