MassBank Record: NA000362



 Lupinine; LC-ESI-ITFT; MS2; CE: 95%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NA000362
RECORD_TITLE: Lupinine; LC-ESI-ITFT; MS2; CE: 95%; 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 41

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$MASS_SPECTROMETRY: COLLISION_ENERGY 95 % (nominal) AC$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 3.957 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 236.0738 MS$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$SPLASH: splash10-00di-2900000000-a0905979304deddbe483 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0541 C4H7+ 1 55.0542 -1.96 67.0542 C5H7+ 1 67.0542 -0.62 69.0698 C5H9+ 1 69.0699 -1.16 70.0651 C4H8N+ 1 70.0651 -0.56 79.0543 C6H7+ 1 79.0542 0.97 81.0698 C6H9+ 1 81.0699 -0.7 82.065 C5H8N+ 1 82.0651 -1.19 84.0807 C5H10N+ 1 84.0808 -0.38 93.0698 C7H9+ 1 93.0699 -0.87 96.0807 C6H10N+ 1 96.0808 -0.96 97.0885 C6H11N+ 1 97.0886 -0.61 98.0963 C6H12N+ 1 98.0964 -0.8 109.1011 C8H13+ 1 109.1012 -0.7 110.0965 C7H12N+ 1 110.0964 0.55 122.0966 C8H12N+ 1 122.0964 1.13 124.112 C8H14N+ 1 124.1121 -0.39 136.112 C9H14N+ 1 136.1121 -0.45 137.1198 C9H15N+ 1 137.1199 -0.46 150.1276 C10H16N+ 1 150.1277 -0.72 152.1433 C10H18N+ 1 152.1434 -0.46 170.1539 C10H20NO+ 1 170.1539 -0.24 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 55.0541 3962.8 22 67.0542 4702 26 69.0698 2881.9 16 70.0651 5197.5 29 79.0543 3468.9 19 81.0698 9274.7 52 82.065 1707.6 9 84.0807 11346.8 63 93.0698 4213.2 23 96.0807 8610.9 48 97.0885 2538.4 14 98.0963 9486.9 53 109.1011 1306.6 7 110.0965 6735.3 37 122.0966 3387.4 19 124.112 21466.4 120 136.112 4580 25 137.1198 9594.1 53 150.1276 2184.3 12 152.1433 59553.2 335 170.1539 177572.7 999 //

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