MassBank Record: NA001658



 (+)-Lupanine; 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: NA001658
RECORD_TITLE: (+)-Lupanine; LC-ESI-ITFT; MS2; CE: 95%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 95 % (nominal) AC$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 0.482 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 249.1955 MS$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$SPLASH: splash10-0002-5930000000-e605598fc76ec925f174 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0541 C4H7+ 1 55.0542 -2.2 67.0542 C5H7+ 1 67.0542 -1.08 68.0493 C4H6N+ 1 68.0495 -2.48 70.0651 C4H8N+ 1 70.0651 -0.47 79.0542 C6H7+ 1 79.0542 -0.14 80.0494 C5H6N+ 1 80.0495 -0.34 81.0699 C6H9+ 1 81.0699 -0.23 82.0651 C5H8N+ 1 82.0651 0.03 84.0807 C5H10N+ 1 84.0808 -0.36 85.0648 C5H9O+ 1 85.0648 -0.44 86.0963 C5H12N+ 1 86.0964 -1.8 91.0542 C7H7+ 1 91.0542 -0.1 93.0699 C7H9+ 1 93.0699 -0.19 94.0651 C6H8N+ 1 94.0651 -0.19 95.0855 C7H11+ 1 95.0855 -0.65 96.0807 C6H10N+ 1 96.0808 -0.65 98.06 C5H8NO+ 1 98.06 -0.56 98.0964 C6H12N+ 1 98.0964 -0.41 100.0756 C5H10NO+ 1 100.0757 -1.3 105.0698 C8H9+ 1 105.0699 -1.04 106.065 C7H8N+ 1 106.0651 -1.22 107.0855 C8H11+ 1 107.0855 -0.51 108.0807 C7H10N+ 1 108.0808 -0.41 109.0886 C7H11N+ 1 109.0886 0.09 110.0601 C6H8NO+ 1 110.06 0.93 110.0964 C7H12N+ 1 110.0964 -0.54 112.0756 C6H10NO+ 1 112.0757 -0.66 112.1119 C7H14N+ 1 112.1121 -1.55 114.0913 C6H12NO+ 1 114.0913 -0.72 119.0856 C9H11+ 1 119.0855 0.85 120.0806 C8H10N+ 1 120.0808 -1.16 122.0964 C8H12N+ 1 122.0964 -0.59 124.0754 C7H10NO+ 1 124.0757 -1.94 124.112 C8H14N+ 1 124.1121 -0.41 131.0854 C10H11+ 1 131.0855 -1.29 133.1013 C10H13+ 1 133.1012 1.03 134.0964 C9H12N+ 1 134.0964 -0.43 135.1044 C9H13N+ 1 135.1043 1.38 136.112 C9H14N+ 1 136.1121 -0.54 138.091 C8H12NO+ 1 138.0913 -2.58 138.1276 C9H16N+ 1 138.1277 -0.87 147.1164 C11H15+ 1 147.1168 -2.64 148.1121 C10H14N+ 1 148.1121 0.08 150.1276 C10H16N+ 1 150.1277 -0.55 152.1071 C9H14NO+ 1 152.107 0.69 152.1433 C10H18N+ 1 152.1434 -0.47 162.0907 C10H12NO+ 1 162.0913 -4.01 162.1275 C11H16N+ 1 162.1277 -1.53 164.1069 C10H14NO+ 1 164.107 -0.25 164.143 C11H18N+ 1 164.1434 -2.35 166.1226 C10H16NO+ 1 166.1226 -0.08 174.1274 C12H16N+ 1 174.1277 -1.96 176.1433 C12H18N+ 1 176.1434 -0.29 188.143 C13H18N+ 1 188.1434 -2.19 189.1391 C12H17N2+ 1 189.1386 2.43 190.1597 C13H20N+ 1 190.159 3.44 204.1383 C13H18NO+ 1 204.1383 0 206.1533 C13H20NO+ 1 206.1539 -3.27 218.1533 C14H20NO+ 1 218.1539 -2.79 220.1697 C14H22NO+ 1 220.1696 0.48 231.1858 C15H23N2+ 1 231.1856 0.79 247.1803 C15H23N2O+ 1 247.1805 -0.81 249.196 C15H25N2O+ 1 249.1961 -0.62 PK$NUM_PEAK: 63 PK$PEAK: m/z int. rel.int. 55.0541 3991.7 14 67.0542 22926.5 80 68.0493 4200.7 14 70.0651 79947.4 282 79.0542 15509.3 54 80.0494 34873.7 123 81.0699 13375.7 47 82.0651 19889.4 70 84.0807 100682.8 355 85.0648 32411.8 114 86.0963 2707.9 9 91.0542 18960.4 66 93.0699 15566 54 94.0651 16935 59 95.0855 7023.5 24 96.0807 39660.7 140 98.06 15172.6 53 98.0964 61449.7 217 100.0756 6596.7 23 105.0698 11593.2 40 106.065 1748.5 6 107.0855 7379.6 26 108.0807 20598 72 109.0886 6430.2 22 110.0601 3861.6 13 110.0964 17880.8 63 112.0756 65259.1 230 112.1119 4590.1 16 114.0913 90401.5 319 119.0856 3257.7 11 120.0806 6224.1 21 122.0964 29877.3 105 124.0754 4251.3 15 124.112 13360.9 47 131.0854 3008.7 10 133.1013 4138.1 14 134.0964 46778 165 135.1044 7185.3 25 136.112 181237.5 640 138.091 3412.5 12 138.1276 8360.3 29 147.1164 1522.4 5 148.1121 21973.7 77 150.1276 140128.5 494 152.1071 9036.3 31 152.1433 28928.2 102 162.0907 2155.9 7 162.1275 3283.5 11 164.1069 3837 13 164.143 1969.4 6 166.1226 4625.2 16 174.1274 4530.6 16 176.1433 5542.1 19 188.143 1594.7 5 189.1391 4929.5 17 190.1597 2388.7 8 204.1383 4626 16 206.1533 3302.8 11 218.1533 2484.8 8 220.1697 2913.8 10 231.1858 4760.3 16 247.1803 18059.9 63 249.196 282873.7 999 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)