MassBank Record: NA002018



 (+)-Lupanine; LC-ESI-ITFT; MS2; CE: 125%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NA002018
RECORD_TITLE: (+)-Lupanine; LC-ESI-ITFT; MS2; CE: 125%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 125 % (nominal) AC$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 0.587 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 235.2166 MS$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$SPLASH: splash10-001j-9500000000-efc8236cc309d4c0cb43 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0541 C4H7+ 1 55.0542 -2.62 56.0495 C3H6N+ 1 56.0495 0.66 67.0542 C5H7+ 1 67.0542 -0.79 68.0493 C4H6N+ 1 68.0495 -1.88 69.0699 C5H9+ 1 69.0699 0.52 70.0651 C4H8N+ 1 70.0651 -0.35 77.0386 C6H5+ 1 77.0386 -0.06 79.0542 C6H7+ 1 79.0542 0.11 80.0495 C5H6N+ 1 80.0495 0.27 81.0575 C5H7N+ 1 81.0573 2.19 81.0699 C6H9+ 1 81.0699 0.55 82.0651 C5H8N+ 1 82.0651 -0.21 84.0808 C5H10N+ 1 84.0808 -0.17 85.0647 C5H9O+ 1 85.0648 -0.58 91.0542 C7H7+ 1 91.0542 -0.66 93.0572 C6H7N+ 1 93.0573 -1.49 93.0699 C7H9+ 1 93.0699 0.28 94.0651 C6H8N+ 1 94.0651 0.23 95.0855 C7H11+ 1 95.0855 -0.78 96.0808 C6H10N+ 1 96.0808 -0.03 98.06 C5H8NO+ 1 98.06 -0.77 98.0964 C6H12N+ 1 98.0964 -0.16 100.0759 C5H10NO+ 1 100.0757 1.62 105.0699 C8H9+ 1 105.0699 0.08 106.065 C7H8N+ 1 106.0651 -1.47 107.0729 C7H9N+ 1 107.073 -0.23 108.0808 C7H10N+ 1 108.0808 -0.07 109.0886 C7H11N+ 1 109.0886 -0.28 110.0963 C7H12N+ 1 110.0964 -1.03 112.0756 C6H10NO+ 1 112.0757 -0.72 114.0914 C6H12NO+ 1 114.0913 0.84 119.0856 C9H11+ 1 119.0855 0.92 120.0807 C8H10N+ 1 120.0808 -0.34 121.0884 C8H11N+ 1 121.0886 -1.67 122.0964 C8H12N+ 1 122.0964 -0.16 124.1123 C8H14N+ 1 124.1121 1.84 132.0809 C9H10N+ 1 132.0808 0.92 134.0964 C9H12N+ 1 134.0964 -0.47 135.1046 C9H13N+ 1 135.1043 2.91 136.1121 C9H14N+ 1 136.1121 -0.14 146.0969 C10H12N+ 1 146.0964 3.42 148.112 C10H14N+ 1 148.1121 -0.24 150.1276 C10H16N+ 1 150.1277 -0.64 152.1432 C10H18N+ 1 152.1434 -1.14 174.1273 C12H16N+ 1 174.1277 -2.7 249.1962 C15H25N2O+ 1 249.1961 0.29 PK$NUM_PEAK: 46 PK$PEAK: m/z int. rel.int. 55.0541 5907.6 37 56.0495 3455.9 22 67.0542 34102.1 217 68.0493 7579 48 69.0699 5610 35 70.0651 83406.1 532 77.0386 13090.7 83 79.0542 34697.5 221 80.0495 39704.8 253 81.0575 3517.1 22 81.0699 24961.3 159 82.0651 32801.4 209 84.0808 156378.8 999 85.0647 10918.3 69 91.0542 39075.5 249 93.0572 8583.5 54 93.0699 20861.4 133 94.0651 27327.4 174 95.0855 7562.3 48 96.0808 44888.1 286 98.06 9818.5 62 98.0964 91296.5 583 100.0759 3236.3 20 105.0699 18829.3 120 106.065 9017.8 57 107.0729 7779.9 49 108.0808 35493.7 226 109.0886 9806.1 62 110.0963 22944.7 146 112.0756 51002 325 114.0914 7170.1 45 119.0856 3460 22 120.0807 19844.5 126 121.0884 5819.7 37 122.0964 35892 229 124.1123 8457.5 54 132.0809 4500.5 28 134.0964 55004.8 351 135.1046 6528.9 41 136.1121 64267.8 410 146.0969 2949.2 18 148.112 22849.7 145 150.1276 44487.5 284 152.1432 12087.4 77 174.1273 3217.6 20 249.1962 18972.3 121 //

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