ACCESSION: MSBNK-NaToxAq-NA000388
RECORD_TITLE: Lupinine; LC-ESI-ITFT; MS2; CE: 80%; 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 55

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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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 3.846 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 236.074
MS$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$SPLASH: splash10-0udi-0900000000-ed40dbf7116025364656
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0652 C4H8N+ 1 70.0651 1.69
  79.0544 C6H7+ 1 79.0542 2.4
  84.0806 C5H10N+ 1 84.0808 -1.86
  93.0698 C7H9+ 1 93.0699 -0.44
  96.0807 C6H10N+ 1 96.0808 -0.36
  98.0964 C6H12N+ 1 98.0964 -0.37
  107.0857 C8H11+ 1 107.0855 1.53
  110.0964 C7H12N+ 1 110.0964 0.04
  124.1121 C8H14N+ 1 124.1121 -0.2
  137.1199 C9H15N+ 1 137.1199 0.23
  150.1276 C10H16N+ 1 150.1277 -1.05
  152.1434 C10H18N+ 1 152.1434 0.36
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  70.0652 1461.8 10
  79.0544 1471.4 10
  84.0806 3106 21
  93.0698 4329 29
  96.0807 1815.9 12
  98.0964 6008.3 41
  107.0857 2569.9 17
  110.0964 3341.3 23
  124.1121 13621.5 93
  137.1199 3731.8 25
  150.1276 2561.6 17
  152.1434 144783.8 999
//