MassBank Record: NA001777



 (+)-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: NA001777
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 CID 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 0.596 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$SPLASH: splash10-0019-1920000000-60d678dff443011def5e PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 70.0651 C4H8N+ 1 70.0651 -0.76 79.0542 C6H7+ 1 79.0542 -0.01 80.0495 C5H6N+ 1 80.0495 0.55 82.0653 C5H8N+ 1 82.0651 1.54 84.0808 C5H10N+ 1 84.0808 0.21 85.0648 C5H9O+ 1 85.0648 0.6 91.0542 C7H7+ 1 91.0542 -0.54 93.0702 C7H9+ 1 93.0699 3.14 94.0652 C6H8N+ 1 94.0651 0.29 96.0808 C6H10N+ 1 96.0808 0.23 98.0964 C6H12N+ 1 98.0964 0.08 100.0756 C5H10NO+ 1 100.0757 -0.43 105.0698 C8H9+ 1 105.0699 -0.86 107.0856 C8H11+ 1 107.0855 0.27 108.0809 C7H10N+ 1 108.0808 1.16 110.0603 C6H8NO+ 1 110.06 2.56 110.0965 C7H12N+ 1 110.0964 1.02 112.0757 C6H10NO+ 1 112.0757 -0.07 112.1122 C7H14N+ 1 112.1121 1.22 114.0913 C6H12NO+ 1 114.0913 -0.13 120.0808 C8H10N+ 1 120.0808 0.33 121.1012 C9H13+ 1 121.1012 0 122.0964 C8H12N+ 1 122.0964 0.09 124.076 C7H10NO+ 1 124.0757 2.8 124.1122 C8H14N+ 1 124.1121 0.71 131.0852 C10H11+ 1 131.0855 -2.12 133.1012 C10H13+ 1 133.1012 -0.13 134.0965 C9H12N+ 1 134.0964 0.47 135.1047 C9H13N+ 1 135.1043 3.07 136.1121 C9H14N+ 1 136.1121 0.02 138.0912 C8H12NO+ 1 138.0913 -0.7 138.1275 C9H16N+ 1 138.1277 -1.65 141.0696 C11H9+ 1 141.0699 -2.1 145.101 C11H13+ 1 145.1012 -1.19 148.0758 C9H10NO+ 1 148.0757 0.72 148.1121 C10H14N+ 1 148.1121 0.25 150.0914 C9H12NO+ 1 150.0913 0.71 150.1277 C10H16N+ 1 150.1277 0.15 152.1071 C9H14NO+ 1 152.107 0.69 152.1434 C10H18N+ 1 152.1434 -0.07 159.117 C12H15+ 1 159.1168 0.94 162.0914 C10H12NO+ 1 162.0913 0.33 162.1277 C11H16N+ 1 162.1277 -0.01 164.1068 C10H14NO+ 1 164.107 -1.28 166.1226 C10H16NO+ 1 166.1226 -0.47 169.1016 C13H13+ 1 169.1012 2.6 174.1277 C12H16N+ 1 174.1277 -0.18 176.1071 C11H14NO+ 1 176.107 0.9 176.1435 C12H18N+ 1 176.1434 0.59 178.1228 C11H16NO+ 1 178.1226 0.88 187.1117 C13H15O+ 1 187.1117 -0.38 188.1431 C13H18N+ 1 188.1434 -1.31 189.1386 C12H17N2+ 1 189.1386 0.07 190.1589 C13H20N+ 1 190.159 -0.59 200.1431 C14H18N+ 1 200.1434 -1.55 204.1382 C13H18NO+ 1 204.1383 -0.61 206.1541 C13H20NO+ 1 206.1539 0.57 207.149 C12H19N2O+ 1 207.1492 -0.98 214.1592 C15H20N+ 1 214.159 0.86 218.1537 C14H20NO+ 1 218.1539 -0.89 220.1693 C14H22NO+ 1 220.1696 -1.18 221.2013 C14H25N2+ 1 221.2012 0.45 231.1855 C15H23N2+ 1 231.1856 -0.39 PK$NUM_PEAK: 63 PK$PEAK: m/z int. rel.int. 70.0651 3412.6 6 79.0542 3773.1 7 80.0495 13954.4 26 82.0653 1970.5 3 84.0808 10785.3 20 85.0648 5239.2 9 91.0542 12382.5 23 93.0702 3458.2 6 94.0652 8929.2 16 96.0808 62550.6 118 98.0964 99746.8 189 100.0756 2959.5 5 105.0698 13760.9 26 107.0856 5186.7 9 108.0809 11685.3 22 110.0603 2963.4 5 110.0965 5888.7 11 112.0757 30163.6 57 112.1122 2900.5 5 114.0913 150547.6 286 120.0808 4217.5 8 121.1012 3284.4 6 122.0964 22846.6 43 124.076 6196.7 11 124.1122 11692.7 22 131.0852 5258.4 10 133.1012 10788.9 20 134.0965 74801.1 142 135.1047 3654.3 6 136.1121 525209.2 999 138.0912 8175.3 15 138.1275 10204.6 19 141.0696 2623.5 4 145.101 4014.8 7 148.0758 10027.9 19 148.1121 34646.6 65 150.0914 16236.7 30 150.1277 169400.1 322 152.1071 29745.2 56 152.1434 23102.4 43 159.117 5890.7 11 162.0914 4830.8 9 162.1277 9247.6 17 164.1068 7442.1 14 166.1226 21238.6 40 169.1016 4348.7 8 174.1277 16053.9 30 176.1071 3670.6 6 176.1435 24120.9 45 178.1228 5718.7 10 187.1117 3348.6 6 188.1431 5098.6 9 189.1386 33943.6 64 190.1589 8215.5 15 200.1431 4023.3 7 204.1382 80271 152 206.1541 15163.8 28 207.149 2549.9 4 214.1592 2266.3 4 218.1537 23404.8 44 220.1693 4008.7 7 221.2013 3817.3 7 231.1855 207895.1 395 //

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)