MassBank Record: NA001656



 (+)-Lupanine; LC-ESI-ITFT; MS2; CE: 85%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NA001656
RECORD_TITLE: (+)-Lupanine; LC-ESI-ITFT; MS2; CE: 85%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 85 % (nominal) AC$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$SPLASH: splash10-000b-3950000000-e86590c04e0ecd4d8add PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.054 C4H7+ 1 55.0542 -4.63 67.0542 C5H7+ 1 67.0542 -0.62 68.0493 C4H6N+ 1 68.0495 -2.03 70.0651 C4H8N+ 1 70.0651 -0.47 79.0541 C6H7+ 1 79.0542 -1.1 80.0495 C5H6N+ 1 80.0495 0.23 81.07 C6H9+ 1 81.0699 1.75 82.0651 C5H8N+ 1 82.0651 0.03 84.0808 C5H10N+ 1 84.0808 -0.09 85.0648 C5H9O+ 1 85.0648 -0.17 86.0965 C5H12N+ 1 86.0964 0.77 91.0542 C7H7+ 1 91.0542 0.23 93.0699 C7H9+ 1 93.0699 0.05 94.0651 C6H8N+ 1 94.0651 -0.11 95.0855 C7H11+ 1 95.0855 -0.33 96.0808 C6H10N+ 1 96.0808 -0.01 98.06 C5H8NO+ 1 98.06 -0.17 98.0964 C6H12N+ 1 98.0964 -0.33 100.0758 C5H10NO+ 1 100.0757 0.83 105.0699 C8H9+ 1 105.0699 0.12 107.0856 C8H11+ 1 107.0855 0.41 108.0806 C7H10N+ 1 108.0808 -1.4 109.0885 C7H11N+ 1 109.0886 -0.54 110.0601 C6H8NO+ 1 110.06 0.58 110.0963 C7H12N+ 1 110.0964 -0.88 112.0756 C6H10NO+ 1 112.0757 -0.46 114.0913 C6H12NO+ 1 114.0913 -0.59 122.0964 C8H12N+ 1 122.0964 -0.59 124.0758 C7H10NO+ 1 124.0757 1.13 124.112 C8H14N+ 1 124.1121 -0.84 133.1011 C10H13+ 1 133.1012 -0.58 134.0964 C9H12N+ 1 134.0964 -0.21 135.1036 C9H13N+ 1 135.1043 -4.83 136.112 C9H14N+ 1 136.1121 -0.43 138.1277 C9H16N+ 1 138.1277 -0.21 148.1121 C10H14N+ 1 148.1121 0.08 150.1277 C10H16N+ 1 150.1277 -0.24 152.1071 C9H14NO+ 1 152.107 0.49 152.1434 C10H18N+ 1 152.1434 0.03 162.0911 C10H12NO+ 1 162.0913 -1.19 166.123 C10H16NO+ 1 166.1226 2.31 176.1431 C12H18N+ 1 176.1434 -1.51 188.1428 C13H18N+ 1 188.1434 -3.32 189.1391 C12H17N2+ 1 189.1386 2.59 204.1385 C13H18NO+ 1 204.1383 1.27 206.1545 C13H20NO+ 1 206.1539 2.87 218.1546 C14H20NO+ 1 218.1539 2.88 220.1701 C14H22NO+ 1 220.1696 2.35 231.1854 C15H23N2+ 1 231.1856 -0.93 247.1804 C15H23N2O+ 1 247.1805 -0.51 249.196 C15H25N2O+ 1 249.1961 -0.38 PK$NUM_PEAK: 51 PK$PEAK: m/z int. rel.int. 55.054 5060.9 5 67.0542 30097.5 33 68.0493 4885.9 5 70.0651 170394.9 187 79.0541 14555.8 16 80.0495 41448.2 45 81.07 14271.5 15 82.0651 20965.9 23 84.0808 108846.6 119 85.0648 95589.5 105 86.0965 4765.3 5 91.0542 19050 20 93.0699 15578.5 17 94.0651 15399.2 16 95.0855 8132.2 8 96.0808 62256.6 68 98.06 15918.6 17 98.0964 148056.1 162 100.0758 10273.9 11 105.0699 13165.9 14 107.0856 10503.9 11 108.0806 21205.7 23 109.0885 6273.8 6 110.0601 4700.1 5 110.0963 17558.6 19 112.0756 102806.3 113 114.0913 398414.2 438 122.0964 28917.4 31 124.0758 4449.8 4 124.112 22785.5 25 133.1011 7899.3 8 134.0964 101393.5 111 135.1036 4424.2 4 136.112 701167.5 771 138.1277 13186.8 14 148.1121 40427 44 150.1277 224344.2 246 152.1071 16594.6 18 152.1434 40839.5 44 162.0911 3540.6 3 166.123 9495.2 10 176.1431 7260 7 188.1428 4007 4 189.1391 5121.7 5 204.1385 12073.9 13 206.1545 6758.3 7 218.1546 6437.3 7 220.1701 6314.6 6 231.1854 17633 19 247.1804 82694.4 91 249.196 907730.3 999 //

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)