ACCESSION: MSBNK-NaToxAq-NA000328
RECORD_TITLE: Lupinine; LC-ESI-ITFT; MS2; CE: 70%; 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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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$SPLASH: splash10-00di-0900000000-8a8842be8f1ead095692
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0652 C4H8N+ 1 70.0651 1.09
  79.054 C6H7+ 1 79.0542 -3.26
  81.0699 C6H9+ 1 81.0699 0.59
  84.0809 C5H10N+ 1 84.0808 1.87
  93.0698 C7H9+ 1 93.0699 -1.28
  96.081 C6H10N+ 1 96.0808 2.14
  98.0964 C6H12N+ 1 98.0964 -0.07
  107.0858 C8H11+ 1 107.0855 2.79
  110.0964 C7H12N+ 1 110.0964 -0.07
  124.1122 C8H14N+ 1 124.1121 0.98
  137.1198 C9H15N+ 1 137.1199 -0.41
  152.1434 C10H18N+ 1 152.1434 0.03
  170.154 C10H20NO+ 1 170.1539 0.23
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  70.0652 1376.5 1
  79.054 1338.4 1
  81.0699 1813.2 2
  84.0809 2885.9 3
  93.0698 1830 2
  96.081 1776.2 2
  98.0964 5150.2 5
  107.0858 1216.7 1
  110.0964 2477.4 2
  124.1122 11373.5 12
  137.1198 5787.1 6
  152.1434 98476.2 112
  170.154 875215.2 999
//