MassBank Record: NA001778



 (+)-Lupanine; LC-ESI-ITFT; MS2; CE: 120%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NA001778
RECORD_TITLE: (+)-Lupanine; LC-ESI-ITFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) AC$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$SPLASH: splash10-001j-9600000000-56f15b4e14ecbb5cae1f PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 67.0542 C5H7+ 1 67.0542 -0.48 68.0493 C4H6N+ 1 68.0495 -2.12 69.07 C5H9+ 1 69.0699 1.62 70.0651 C4H8N+ 1 70.0651 -0.33 77.0386 C6H5+ 1 77.0386 0.47 79.0542 C6H7+ 1 79.0542 0.28 80.0495 C5H6N+ 1 80.0495 0.08 81.0572 C5H7N+ 1 81.0573 -1.01 81.0699 C6H9+ 1 81.0699 0.27 82.0651 C5H8N+ 1 82.0651 0.24 84.0808 C5H10N+ 1 84.0808 -0.06 85.0648 C5H9O+ 1 85.0648 -0.29 91.0542 C7H7+ 1 91.0542 0.05 93.0575 C6H7N+ 1 93.0573 1.78 93.0699 C7H9+ 1 93.0699 -0.22 94.0651 C6H8N+ 1 94.0651 -0.04 95.0729 C6H9N+ 1 95.073 -0.75 95.0855 C7H11+ 1 95.0855 0.11 96.0808 C6H10N+ 1 96.0808 -0.25 98.0601 C5H8NO+ 1 98.06 0.17 98.0964 C6H12N+ 1 98.0964 0 100.0761 C5H10NO+ 1 100.0757 3.99 105.0698 C8H9+ 1 105.0699 -0.64 106.0651 C7H8N+ 1 106.0651 -0.23 107.0731 C7H9N+ 1 107.073 1.43 107.0855 C8H11+ 1 107.0855 -0.23 108.0808 C7H10N+ 1 108.0808 0.31 109.0886 C7H11N+ 1 109.0886 -0.31 109.1014 C8H13+ 1 109.1012 2.46 110.0964 C7H12N+ 1 110.0964 -0.57 112.0756 C6H10NO+ 1 112.0757 -0.55 114.0912 C6H12NO+ 1 114.0913 -0.93 120.0808 C8H10N+ 1 120.0808 0.08 121.0888 C8H11N+ 1 121.0886 1.85 122.0964 C8H12N+ 1 122.0964 -0.22 124.1122 C8H14N+ 1 124.1121 1.38 134.0964 C9H12N+ 1 134.0964 0.01 135.1041 C9H13N+ 1 135.1043 -1.11 136.1121 C9H14N+ 1 136.1121 0.02 138.1279 C9H16N+ 1 138.1277 1.23 148.1121 C10H14N+ 1 148.1121 0.35 150.0912 C9H12NO+ 1 150.0913 -1.22 150.1277 C10H16N+ 1 150.1277 -0.16 152.1434 C10H18N+ 1 152.1434 -0.07 162.128 C11H16N+ 1 162.1277 1.87 189.1384 C12H17N2+ 1 189.1386 -0.97 249.1959 C15H25N2O+ 1 249.1961 -0.77 PK$NUM_PEAK: 47 PK$PEAK: m/z int. rel.int. 67.0542 27583.4 253 68.0493 5841.7 53 69.07 2714 24 70.0651 65537.5 602 77.0386 5667.9 52 79.0542 23769.2 218 80.0495 23246.3 213 81.0572 2477.1 22 81.0699 14664.1 134 82.0651 22599 207 84.0808 108738.1 999 85.0648 11781.1 108 91.0542 20744.2 190 93.0575 2955.2 27 93.0699 13643.9 125 94.0651 20235 185 95.0729 4100.9 37 95.0855 8777.1 80 96.0808 29272.1 268 98.0601 9126.8 83 98.0964 83059.2 763 100.0761 3036.3 27 105.0698 11053.4 101 106.0651 4022 36 107.0731 4690.2 43 107.0855 4917.5 45 108.0808 25988.9 238 109.0886 5687.3 52 109.1014 2000.8 18 110.0964 17587.6 161 112.0756 40608.9 373 114.0912 11255 103 120.0808 11723.3 107 121.0888 2071.5 19 122.0964 24436.3 224 124.1122 8546.1 78 134.0964 39052.4 358 135.1041 6975.9 64 136.1121 49910.9 458 138.1279 3622.2 33 148.1121 18681.7 171 150.0912 3746.6 34 150.1277 36365.4 334 152.1434 11089.6 101 162.128 2637 24 189.1384 3466.4 31 249.1959 21291.9 195 //

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