MassBank Record: NA001143



 (+)-Lupanine; 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: NA001143
RECORD_TITLE: (+)-Lupanine; LC-ESI-ITFT; MS2; CE: 35%; 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 CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal) AC$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 0.484 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 249.1958 MS$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$SPLASH: splash10-001a-1950000000-169fdd3c11cb20f34a49 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 70.0651 C4H8N+ 1 70.0651 0.28 77.0386 C6H5+ 1 77.0386 0.23 79.0543 C6H7+ 1 79.0542 1.46 80.0495 C5H6N+ 1 80.0495 0.51 82.0653 C5H8N+ 1 82.0651 1.95 84.0808 C5H10N+ 1 84.0808 0.86 85.0648 C5H9O+ 1 85.0648 0 91.0543 C7H7+ 1 91.0542 0.67 93.0698 C7H9+ 1 93.0699 -0.39 94.0652 C6H8N+ 1 94.0651 0.59 96.0808 C6H10N+ 1 96.0808 0.48 98.0965 C6H12N+ 1 98.0964 0.35 100.0757 C5H10NO+ 1 100.0757 0.02 105.0699 C8H9+ 1 105.0699 -0.17 107.0855 C8H11+ 1 107.0855 -0.02 108.0808 C7H10N+ 1 108.0808 0.22 110.0964 C7H12N+ 1 110.0964 -0.21 112.0757 C6H10NO+ 1 112.0757 0.21 112.1122 C7H14N+ 1 112.1121 0.68 114.0913 C6H12NO+ 1 114.0913 -0.14 117.07 C9H9+ 1 117.0699 1.11 119.0856 C9H11+ 1 119.0855 0.88 120.0808 C8H10N+ 1 120.0808 0.38 121.101 C9H13+ 1 121.1012 -1.41 122.0964 C8H12N+ 1 122.0964 -0.39 124.0756 C7H10NO+ 1 124.0757 -1.04 124.1121 C8H14N+ 1 124.1121 0.55 131.0856 C10H11+ 1 131.0855 0.36 133.1012 C10H13+ 1 133.1012 0.15 134.0965 C9H12N+ 1 134.0964 0.52 135.1042 C9H13N+ 1 135.1043 -0.71 136.1121 C9H14N+ 1 136.1121 0.09 138.0913 C8H12NO+ 1 138.0913 0.04 138.1276 C9H16N+ 1 138.1277 -0.57 141.0696 C11H9+ 1 141.0699 -1.69 145.1012 C11H13+ 1 145.1012 0.24 146.0969 C10H12N+ 1 146.0964 3.5 148.0757 C9H10NO+ 1 148.0757 0.01 148.1121 C10H14N+ 1 148.1121 0.36 150.0916 C9H12NO+ 1 150.0913 1.42 150.1278 C10H16N+ 1 150.1277 0.24 152.107 C9H14NO+ 1 152.107 0.38 152.1434 C10H18N+ 1 152.1434 0.22 159.1165 C12H15+ 1 159.1168 -1.75 162.0916 C10H12NO+ 1 162.0913 1.61 162.128 C11H16N+ 1 162.1277 1.65 164.107 C10H14NO+ 1 164.107 -0.15 164.1434 C11H18N+ 1 164.1434 0.16 166.1227 C10H16NO+ 1 166.1226 0.41 169.1013 C13H13+ 1 169.1012 0.61 173.1321 C13H17+ 1 173.1325 -2.09 174.1278 C12H16N+ 1 174.1277 0.66 176.1072 C11H14NO+ 1 176.107 0.99 176.1435 C12H18N+ 1 176.1434 0.6 178.1226 C11H16NO+ 1 178.1226 -0.28 183.117 C14H15+ 1 183.1168 0.77 186.1283 C13H16N+ 1 186.1277 3 187.1122 C13H15O+ 1 187.1117 2.7 188.1432 C13H18N+ 1 188.1434 -0.91 189.1387 C12H17N2+ 1 189.1386 0.24 190.1457 C12H18N2+ 1 190.1464 -4.01 190.1591 C13H20N+ 1 190.159 0.55 193.1697 C12H21N2+ 1 193.1699 -0.94 200.1429 C14H18N+ 1 200.1434 -2.51 204.1384 C13H18NO+ 1 204.1383 0.42 206.1541 C13H20NO+ 1 206.1539 0.55 218.154 C14H20NO+ 1 218.1539 0.45 220.1695 C14H22NO+ 1 220.1696 -0.54 229.1701 C15H21N2+ 1 229.1699 0.8 231.1856 C15H23N2+ 1 231.1856 0.26 247.1796 C15H23N2O+ 1 247.1805 -3.45 249.1962 C15H25N2O+ 1 249.1961 0.43 PK$NUM_PEAK: 72 PK$PEAK: m/z int. rel.int. 70.0651 23543 6 77.0386 11377.9 2 79.0543 23186.9 5 80.0495 75625.9 19 82.0653 17461.3 4 84.0808 68202.1 17 85.0648 29898 7 91.0543 55430.9 14 93.0698 16212 4 94.0652 62915.3 16 96.0808 300126.3 77 98.0965 371338.8 95 100.0757 12810.7 3 105.0699 57918.1 14 107.0855 21981.7 5 108.0808 42237.5 10 110.0964 29404.3 7 112.0757 186063.9 48 112.1122 10731.9 2 114.0913 1115251.4 288 117.07 7407.3 1 119.0856 13297.4 3 120.0808 19110.5 4 121.101 15848.7 4 122.0964 110794.5 28 124.0756 30834.2 7 124.1121 55953.2 14 131.0856 16643.3 4 133.1012 40782.9 10 134.0965 576437.5 148 135.1042 15008.7 3 136.1121 3865435.2 999 138.0913 29886.2 7 138.1276 39174.5 10 141.0696 7643.9 1 145.1012 18511.2 4 146.0969 14579.1 3 148.0757 38227.2 9 148.1121 220176.1 56 150.0916 41253 10 150.1278 731175.3 188 152.107 131137.3 33 152.1434 97596.2 25 159.1165 18682.3 4 162.0916 20183.2 5 162.128 33872.5 8 164.107 32273.5 8 164.1434 8193.4 2 166.1227 144536.9 37 169.1013 15250.1 3 173.1321 8664.8 2 174.1278 71850.3 18 176.1072 21421.7 5 176.1435 94283.2 24 178.1226 25936.7 6 183.117 9144.7 2 186.1283 14654.7 3 187.1122 12910.4 3 188.1432 28327.5 7 189.1387 148479.2 38 190.1457 9577.6 2 190.1591 26479.5 6 193.1697 19962.4 5 200.1429 28042.6 7 204.1384 321780.2 83 206.1541 67555.2 17 218.154 83202 21 220.1695 14737.3 3 229.1701 30885.9 7 231.1856 1486152.5 384 247.1796 9590.9 2 249.1962 3002555.8 775 //

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