MassBank Record: NA001774



 (+)-Lupanine; LC-ESI-ITFT; MS2; CE: 100%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NA001774
RECORD_TITLE: (+)-Lupanine; LC-ESI-ITFT; MS2; CE: 100%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100 % (nominal) AC$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$SPLASH: splash10-000t-6920000000-e1540a8f288c51b7b9fd PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0178 C3H3O+ 1 55.0178 -1.12 55.0542 C4H7+ 1 55.0542 -0.93 67.0542 C5H7+ 1 67.0542 -0.6 68.0495 C4H6N+ 1 68.0495 0.24 69.0699 C5H9+ 1 69.0699 -0.26 70.0651 C4H8N+ 1 70.0651 -0.22 77.0388 C6H5+ 1 77.0386 2.26 79.0542 C6H7+ 1 79.0542 0.28 80.0495 C5H6N+ 1 80.0495 0.27 81.0572 C5H7N+ 1 81.0573 -1.67 81.0699 C6H9+ 1 81.0699 0.08 82.0652 C5H8N+ 1 82.0651 0.43 84.0808 C5H10N+ 1 84.0808 0.12 85.0648 C5H9O+ 1 85.0648 0.15 91.0542 C7H7+ 1 91.0542 0.05 93.0574 C6H7N+ 1 93.0573 1.04 93.0699 C7H9+ 1 93.0699 0.11 94.0652 C6H8N+ 1 94.0651 0.37 95.0729 C6H9N+ 1 95.073 -0.34 95.0856 C7H11+ 1 95.0855 0.51 96.0808 C6H10N+ 1 96.0808 -0.01 98.06 C5H8NO+ 1 98.06 -0.07 98.0964 C6H12N+ 1 98.0964 0.16 100.0757 C5H10NO+ 1 100.0757 -0.12 105.0699 C8H9+ 1 105.0699 -0.13 106.065 C7H8N+ 1 106.0651 -1.52 107.073 C7H9N+ 1 107.073 0.08 107.0855 C8H11+ 1 107.0855 0.05 108.0808 C7H10N+ 1 108.0808 0.1 109.0886 C7H11N+ 1 109.0886 -0.03 109.1012 C8H13+ 1 109.1012 0.16 110.0603 C6H8NO+ 1 110.06 2.21 110.0964 C7H12N+ 1 110.0964 0.05 112.0757 C6H10NO+ 1 112.0757 -0.14 112.1121 C7H14N+ 1 112.1121 -0.08 114.0913 C6H12NO+ 1 114.0913 -0.13 119.0856 C9H11+ 1 119.0855 0.49 120.0808 C8H10N+ 1 120.0808 0.01 121.0889 C8H11N+ 1 121.0886 2.61 121.1011 C9H13+ 1 121.1012 -1.01 122.0964 C8H12N+ 1 122.0964 0.03 124.0758 C7H10NO+ 1 124.0757 0.96 124.1121 C8H14N+ 1 124.1121 0.34 131.0856 C10H11+ 1 131.0855 0.79 133.1012 C10H13+ 1 133.1012 0.33 134.0965 C9H12N+ 1 134.0964 0.24 135.1042 C9H13N+ 1 135.1043 -0.43 136.1121 C9H14N+ 1 136.1121 0.13 138.0914 C8H12NO+ 1 138.0913 0.3 138.128 C9H16N+ 1 138.1277 1.78 148.0759 C9H10NO+ 1 148.0757 1.75 148.1122 C10H14N+ 1 148.1121 1.07 150.0916 C9H12NO+ 1 150.0913 1.93 150.1277 C10H16N+ 1 150.1277 0.15 152.1071 C9H14NO+ 1 152.107 0.69 152.1434 C10H18N+ 1 152.1434 0.13 159.1165 C12H15+ 1 159.1168 -1.93 162.0914 C10H12NO+ 1 162.0913 0.23 162.1277 C11H16N+ 1 162.1277 -0.29 164.1069 C10H14NO+ 1 164.107 -0.35 164.1433 C11H18N+ 1 164.1434 -0.32 166.1231 C10H16NO+ 1 166.1226 2.56 174.1278 C12H16N+ 1 174.1277 0.69 176.107 C11H14NO+ 1 176.107 -0.14 176.1434 C12H18N+ 1 176.1434 0.33 178.1228 C11H16NO+ 1 178.1226 0.62 189.1383 C12H17N2+ 1 189.1386 -1.46 190.1588 C13H20N+ 1 190.159 -1.31 204.1381 C13H18NO+ 1 204.1383 -1.06 206.1541 C13H20NO+ 1 206.1539 1.01 218.1537 C14H20NO+ 1 218.1539 -0.89 220.17 C14H22NO+ 1 220.1696 1.66 231.1856 C15H23N2+ 1 231.1856 -0.06 247.1805 C15H23N2O+ 1 247.1805 0.08 249.1961 C15H25N2O+ 1 249.1961 0.03 PK$NUM_PEAK: 75 PK$PEAK: m/z int. rel.int. 55.0178 2274.2 6 55.0542 5147.4 15 67.0542 39735.3 120 68.0495 5110.2 15 69.0699 5312.3 16 70.0651 134602.8 407 77.0388 5481.1 16 79.0542 36566.8 110 80.0495 68743.4 208 81.0572 2252.9 6 81.0699 31261.1 94 82.0652 41044.9 124 84.0808 213018.2 644 85.0648 50328.6 152 91.0542 40033.4 121 93.0574 4484.4 13 93.0699 34312.3 103 94.0652 36674.3 110 95.0729 3399.3 10 95.0856 16494.5 49 96.0808 72647.6 219 98.06 26948.5 81 98.0964 131501.8 397 100.0757 9570.2 28 105.0699 27221.2 82 106.065 5821.1 17 107.073 4055.9 12 107.0855 13175.2 39 108.0808 45866.2 138 109.0886 16476.5 49 109.1012 3469.9 10 110.0603 7091.2 21 110.0964 35453.8 107 112.0757 123618.3 374 112.1121 9779.5 29 114.0913 103126.5 312 119.0856 9386.1 28 120.0808 16783.1 50 121.0889 2433.9 7 121.1011 3062 9 122.0964 55427.4 167 124.0758 8528.4 25 124.1121 26897.2 81 131.0856 6147.7 18 133.1012 9674.5 29 134.0965 80713.8 244 135.1042 15581.5 47 136.1121 255146 772 138.0914 5240.3 15 138.128 11122.4 33 148.0759 3865.6 11 148.1122 40983.6 124 150.0916 13753.1 41 150.1277 218924.4 662 152.1071 13349.8 40 152.1434 49746.4 150 159.1165 2013.2 6 162.0914 4286.1 12 162.1277 8940.7 27 164.1069 6356.3 19 164.1433 2711.9 8 166.1231 5383.9 16 174.1278 6887.4 20 176.107 3581.2 10 176.1434 10848 32 178.1228 2150.6 6 189.1383 10187.5 30 190.1588 5028.3 15 204.1381 7540.8 22 206.1541 3535 10 218.1537 4095.8 12 220.17 4031.1 12 231.1856 6327.6 19 247.1805 23718.1 71 249.1961 330155.2 999 //

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