ACCESSION: MSBNK-NaToxAq-NA000390
RECORD_TITLE: Lupinine; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0udi-1900000000-c66ce077e94280c4c8fd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0543 C6H7+ 1 79.0542 1.53
  84.0807 C5H10N+ 1 84.0808 -0.68
  93.07 C7H9+ 1 93.0699 1.86
  96.0806 C6H10N+ 1 96.0808 -2.27
  98.0965 C6H12N+ 1 98.0964 0.49
  110.0963 C7H12N+ 1 110.0964 -1.13
  124.1121 C8H14N+ 1 124.1121 0.11
  137.1199 C9H15N+ 1 137.1199 0.23
  152.1434 C10H18N+ 1 152.1434 0.16
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  79.0543 1274.3 17
  84.0807 1707.1 23
  93.07 1996.4 27
  96.0806 1153.2 16
  98.0965 3300.8 46
  110.0963 1179.7 16
  124.1121 7145.3 99
  137.1199 1904.5 26
  152.1434 71525.9 999
//