MassBank Record: NA000270



 Lupinine; LC-ESI-ITFT; MS2; CE: 35%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NA000270
RECORD_TITLE: Lupinine; LC-ESI-ITFT; MS2; CE: 35%; 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 19

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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal) AC$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 3.785 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 236.0741 MS$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$SPLASH: splash10-0udi-0900000000-135271b0ba1ec1b1da1f PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 70.0652 C4H8N+ 1 70.0651 0.69 79.0542 C6H7+ 1 79.0542 0.27 84.0809 C5H10N+ 1 84.0808 1.46 93.07 C7H9+ 1 93.0699 1.69 96.0809 C6H10N+ 1 96.0808 1 98.0965 C6H12N+ 1 98.0964 0.82 107.0856 C8H11+ 1 107.0855 0.93 109.1012 C8H13+ 1 109.1012 0.39 110.0965 C7H12N+ 1 110.0964 0.7 124.1122 C8H14N+ 1 124.1121 0.88 137.1201 C9H15N+ 1 137.1199 1.33 150.1279 C10H16N+ 1 150.1277 0.97 152.1435 C10H18N+ 1 152.1434 0.58 170.154 C10H20NO+ 1 170.1539 0.5 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 70.0652 1158.2 2 79.0542 1194.1 2 84.0809 4545.3 10 93.07 2977.2 7 96.0809 2357 5 98.0965 18799.5 44 107.0856 1740 4 109.1012 1730 4 110.0965 5309.7 12 124.1122 36061 86 137.1201 10222.2 24 150.1279 7536 18 152.1435 417828.2 999 170.154 15698.6 37 //

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