MassBank Record: NA001267



 (+)-Lupanine; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NA001267
RECORD_TITLE: (+)-Lupanine; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) AC$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$SPLASH: splash10-0019-1920000000-f511affef42ab8e3ce11 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 70.065 C4H8N+ 1 70.0651 -1.81 77.0385 C6H5+ 1 77.0386 -1.46 79.0543 C6H7+ 1 79.0542 0.5 80.0495 C5H6N+ 1 80.0495 -0.25 82.0653 C5H8N+ 1 82.0651 1.78 84.0808 C5H10N+ 1 84.0808 0.15 85.0648 C5H9O+ 1 85.0648 0.01 91.0542 C7H7+ 1 91.0542 -0.65 93.0699 C7H9+ 1 93.0699 0.62 94.0652 C6H8N+ 1 94.0651 0.56 96.0808 C6H10N+ 1 96.0808 0.12 98.0964 C6H12N+ 1 98.0964 0.08 100.0757 C5H10NO+ 1 100.0757 0.38 105.0698 C8H9+ 1 105.0699 -0.26 107.0855 C8H11+ 1 107.0855 -0.6 108.0808 C7H10N+ 1 108.0808 0.35 110.0964 C7H12N+ 1 110.0964 0 112.0757 C6H10NO+ 1 112.0757 0.01 112.1122 C7H14N+ 1 112.1121 1.5 114.0913 C6H12NO+ 1 114.0913 -0.26 117.0699 C9H9+ 1 117.0699 -0.11 119.0855 C9H11+ 1 119.0855 -0.31 120.0808 C8H10N+ 1 120.0808 0.28 121.1011 C9H13+ 1 121.1012 -0.93 122.0964 C8H12N+ 1 122.0964 -0.09 124.0757 C7H10NO+ 1 124.0757 0.48 124.1121 C8H14N+ 1 124.1121 0.16 131.0859 C10H11+ 1 131.0855 2.57 133.1013 C10H13+ 1 133.1012 0.85 134.0965 C9H12N+ 1 134.0964 0.43 135.1043 C9H13N+ 1 135.1043 0.67 136.1121 C9H14N+ 1 136.1121 0.01 138.0913 C8H12NO+ 1 138.0913 -0.03 138.1278 C9H16N+ 1 138.1277 0.68 141.0697 C11H9+ 1 141.0699 -1.11 145.1013 C11H13+ 1 145.1012 0.84 146.0965 C10H12N+ 1 146.0964 0.25 148.0758 C9H10NO+ 1 148.0757 1.06 148.1122 C10H14N+ 1 148.1121 0.59 150.0914 C9H12NO+ 1 150.0913 0.44 150.1278 C10H16N+ 1 150.1277 0.28 152.1071 C9H14NO+ 1 152.107 0.42 152.1435 C10H18N+ 1 152.1434 0.56 159.1169 C12H15+ 1 159.1168 0.42 162.0915 C10H12NO+ 1 162.0913 0.76 162.128 C11H16N+ 1 162.1277 1.65 164.1073 C10H14NO+ 1 164.107 1.99 164.1431 C11H18N+ 1 164.1434 -1.69 166.1227 C10H16NO+ 1 166.1226 0.4 169.1014 C13H13+ 1 169.1012 1.48 173.132 C13H17+ 1 173.1325 -2.85 174.1278 C12H16N+ 1 174.1277 0.44 176.1069 C11H14NO+ 1 176.107 -0.53 176.1435 C12H18N+ 1 176.1434 0.55 178.1229 C11H16NO+ 1 178.1226 1.63 183.1171 C14H15+ 1 183.1168 1.51 186.1277 C13H16N+ 1 186.1277 -0.14 187.1113 C13H15O+ 1 187.1117 -2.55 188.1435 C13H18N+ 1 188.1434 0.68 189.1387 C12H17N2+ 1 189.1386 0.28 190.1464 C12H18N2+ 1 190.1464 -0.13 190.159 C13H20N+ 1 190.159 -0.06 193.1704 C12H21N2+ 1 193.1699 2.32 200.1434 C14H18N+ 1 200.1434 -0.07 204.1383 C13H18NO+ 1 204.1383 0.19 206.1539 C13H20NO+ 1 206.1539 0.02 218.154 C14H20NO+ 1 218.1539 0.48 220.1695 C14H22NO+ 1 220.1696 -0.44 229.17 C15H21N2+ 1 229.1699 0.43 231.1856 C15H23N2+ 1 231.1856 -0.05 PK$NUM_PEAK: 70 PK$PEAK: m/z int. rel.int. 70.065 10670.9 4 77.0385 5561.3 2 79.0543 12131.3 5 80.0495 51199.8 23 82.0653 8536.5 3 84.0808 43674.7 20 85.0648 9970.7 4 91.0542 43581.7 20 93.0699 11384.4 5 94.0652 38050.9 17 96.0808 209325.9 96 98.0964 208866.2 96 100.0757 10305.8 4 105.0698 50637.1 23 107.0855 13344.2 6 108.0808 36630.3 16 110.0964 25939.1 11 112.0757 131054.3 60 112.1122 10425.4 4 114.0913 621832.7 286 117.0699 6885 3 119.0855 13000.4 5 120.0808 6945.5 3 121.1011 9072.7 4 122.0964 73604.6 33 124.0757 20954.1 9 124.1121 43715.8 20 131.0859 11551.7 5 133.1013 29784.5 13 134.0965 315008.9 145 135.1043 10210.1 4 136.1121 2168890 999 138.0913 19145.2 8 138.1278 24914.9 11 141.0697 9246.5 4 145.1013 17484.4 8 146.0965 11313.7 5 148.0758 28315.5 13 148.1122 131105.2 60 150.0914 32393.1 14 150.1278 540496.4 248 152.1071 95058.3 43 152.1435 69019.9 31 159.1169 17884.2 8 162.0915 15265.3 7 162.128 29581.7 13 164.1073 15725.6 7 164.1431 8762.5 4 166.1227 81516.1 37 169.1014 12144 5 173.132 6287.4 2 174.1278 57266.6 26 176.1069 15768 7 176.1435 69102.4 31 178.1229 19326.4 8 183.1171 7352.7 3 186.1277 8401.9 3 187.1113 8293.1 3 188.1435 22443.1 10 189.1387 112241.4 51 190.1464 7770.8 3 190.159 24830 11 193.1704 8446.6 3 200.1434 22271 10 204.1383 233248.8 107 206.1539 55297.1 25 218.154 59037.4 27 220.1695 8620.9 3 229.17 19036.9 8 231.1856 823466.6 379 //

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