MassBank Record: NA001776



 (+)-Lupanine; LC-ESI-ITFT; MS2; CE: 110%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NA001776
RECORD_TITLE: (+)-Lupanine; LC-ESI-ITFT; MS2; CE: 110%; R=15000; [M+H]+
DATE: 2019.07.31
AUTHORS: , Tobias Schulze, Vaidotas Kisielius, Xiaomeng Liang, Mulatu Yohannes Nanusha, 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 29

CH$NAME: (+)-Lupanine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C15H24N2O CH$EXACT_MASS: 248.1889 CH$SMILES: C1CCN2CC3CC(C2C1)CN4C3CCCC4=O CH$IUPAC: InChI=1S/C15H24N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h11-14H,1-10H2 CH$LINK: INCHIKEY JYIJIIVLEOETIQ-UHFFFAOYSA-N CH$LINK: PUBCHEM CID:119201
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$MASS_SPECTROMETRY: COLLISION_ENERGY 110 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5/0 at 32 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 0.596 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 235.2168 MS$FOCUSED_ION: PRECURSOR_M/Z 249.1961 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 2.12.0
PK$SPLASH: splash10-000t-9810000000-427818e4a141db304272 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0181 C3H3O+ 1 55.0178 4.29 55.0542 C4H7+ 1 55.0542 -1.35 67.0542 C5H7+ 1 67.0542 -0.82 68.0493 C4H6N+ 1 68.0495 -3.24 69.0697 C5H9+ 1 69.0699 -1.91 70.0651 C4H8N+ 1 70.0651 -0.22 77.0386 C6H5+ 1 77.0386 0.08 79.0543 C6H7+ 1 79.0542 0.57 80.0495 C5H6N+ 1 80.0495 0.08 81.0575 C5H7N+ 1 81.0573 2 81.0699 C6H9+ 1 81.0699 0.17 82.0652 C5H8N+ 1 82.0651 0.33 84.0808 C5H10N+ 1 84.0808 -0.06 85.0648 C5H9O+ 1 85.0648 0.15 91.0542 C7H7+ 1 91.0542 -0.2 93.0699 C7H9+ 1 93.0699 0.19 94.0651 C6H8N+ 1 94.0651 -0.12 95.0732 C6H9N+ 1 95.073 2.38 95.0856 C7H11+ 1 95.0855 0.67 96.0808 C6H10N+ 1 96.0808 -0.01 98.06 C5H8NO+ 1 98.06 0.09 98.0964 C6H12N+ 1 98.0964 0.16 100.0758 C5H10NO+ 1 100.0757 1.4 105.0698 C8H9+ 1 105.0699 -0.28 106.0655 C7H8N+ 1 106.0651 3.51 107.0727 C7H9N+ 1 107.073 -2.56 107.0856 C8H11+ 1 107.0855 0.55 108.0809 C7H10N+ 1 108.0808 1.09 109.0886 C7H11N+ 1 109.0886 0.18 110.0964 C7H12N+ 1 110.0964 0.19 112.0756 C6H10NO+ 1 112.0757 -0.55 114.0913 C6H12NO+ 1 114.0913 -0.13 119.0854 C9H11+ 1 119.0855 -0.85 120.0808 C8H10N+ 1 120.0808 -0.11 122.0964 C8H12N+ 1 122.0964 0.03 124.1122 C8H14N+ 1 124.1121 0.64 131.0857 C10H11+ 1 131.0855 1.02 133.1011 C10H13+ 1 133.1012 -0.59 134.0965 C9H12N+ 1 134.0964 0.69 135.1041 C9H13N+ 1 135.1043 -1.45 136.1121 C9H14N+ 1 136.1121 -0.09 138.1282 C9H16N+ 1 138.1277 3.44 148.1121 C10H14N+ 1 148.1121 0.45 150.0913 C9H12NO+ 1 150.0913 0 150.1277 C10H16N+ 1 150.1277 0.15 152.1067 C9H14NO+ 1 152.107 -1.81 152.1434 C10H18N+ 1 152.1434 0.33 166.122 C10H16NO+ 1 166.1226 -3.87 176.1434 C12H18N+ 1 176.1434 0.16 247.1807 C15H23N2O+ 1 247.1805 0.88 249.1961 C15H25N2O+ 1 249.1961 -0.09 PK$NUM_PEAK: 51 PK$PEAK: m/z int. rel.int. 55.0181 4146.4 17 55.0542 9345.4 38 67.0542 50929.2 210 68.0493 9975.7 41 69.0697 6111.3 25 70.0651 139081.3 576 77.0386 8880.6 36 79.0543 50742.9 210 80.0495 59705.7 247 81.0575 5225.2 21 81.0699 31092.1 128 82.0652 49660.3 205 84.0808 241130.1 999 85.0648 38782.8 160 91.0542 48730.8 201 93.0699 41887.9 173 94.0651 38799.4 160 95.0732 5938.5 24 95.0856 20039.3 83 96.0808 74030.9 306 98.06 25044.7 103 98.0964 162968.6 675 100.0758 7320.2 30 105.0698 27687 114 106.0655 6790.1 28 107.0727 7983 33 107.0856 16120.6 66 108.0809 54517.7 225 109.0886 15742 65 110.0964 33838.5 140 112.0756 108556.9 449 114.0913 60571.6 250 119.0854 6243 25 120.0808 23362.4 96 122.0964 59112.1 244 124.1122 24964.9 103 131.0857 5077.7 21 133.1011 4928 20 134.0965 95109.5 394 135.1041 17154.3 71 136.1121 186246 771 138.1282 7424.3 30 148.1121 47562.5 197 150.0913 8228.5 34 150.1277 152285.1 630 152.1067 8414.9 34 152.1434 35340.1 146 166.122 4439.4 18 176.1434 8101.9 33 247.1807 13974.2 57 249.1961 146686.9 607 //

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