MassBank Record: NA000391



 Lupinine; 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: NA000391
RECORD_TITLE: Lupinine; LC-ESI-ITFT; MS2; CE: 125%; R=15000; [M+H]+
DATE: 2019.02.28
AUTHORS: , Tobias Schulze, Jawameer Hama, Hubert Schupke, 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 55

CH$NAME: Lupinine CH$NAME: [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methanol CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C10H19NO CH$EXACT_MASS: 169.1467 CH$SMILES: OC[C@@H]1CCCN2CCCC[C@H]12 CH$IUPAC: InChI=1S/C10H19NO/c12-8-9-4-3-7-11-6-2-1-5-10(9)11/h9-10,12H,1-8H2/t9-,10+/m0/s1 CH$LINK: CAS 486-70-4 CH$LINK: CHEBI 28012 CH$LINK: KEGG C10773 CH$LINK: PUBCHEM CID:91461 CH$LINK: INCHIKEY HDVAWXXJVMJBAR-VHSXEESVSA-N CH$LINK: CHEMSPIDER 82587
AC$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 Synergi Polar RP, 2.5 um 100x3.0 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5/0 at 0 min, 95/5/0 at 2 min, 5/95/0 at 8 min, 5/80/15 at 12 min, 5/25/70 at 19 min, 3/2/95 at 19.5 min, 3/2/95 at 22 min, 95/5/0 at 23 min, 95/5/0 at 28 min AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 3.846 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 236.074 MS$FOCUSED_ION: PRECURSOR_M/Z 170.1539 MS$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$DATA_PROCESSING: WHOLE RMassBank 2.11.0
PK$SPLASH: splash10-00e9-9700000000-07a98e5342fff6ca9cd2 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0541 C4H7+ 1 55.0542 -2.67 56.0493 C3H6N+ 1 56.0495 -2.68 67.0542 C5H7+ 1 67.0542 -0.25 69.0699 C5H9+ 1 69.0699 0.97 70.0651 C4H8N+ 1 70.0651 -0.92 79.0543 C6H7+ 1 79.0542 0.76 81.0699 C6H9+ 1 81.0699 0.64 82.0652 C5H8N+ 1 82.0651 0.42 83.0729 C5H9N+ 1 83.073 -0.31 84.0808 C5H10N+ 1 84.0808 0.32 91.0546 C7H7+ 1 91.0542 4.29 93.0698 C7H9+ 1 93.0699 -0.76 96.0808 C6H10N+ 1 96.0808 -0.13 98.0963 C6H12N+ 1 98.0964 -1.22 108.0809 C7H10N+ 1 108.0808 0.85 110.0964 C7H12N+ 1 110.0964 0.04 122.0964 C8H12N+ 1 122.0964 0.04 124.112 C8H14N+ 1 124.1121 -0.39 136.112 C9H14N+ 1 136.1121 -0.23 137.1201 C9H15N+ 1 137.1199 1.23 152.1434 C10H18N+ 1 152.1434 0.46 170.154 C10H20NO+ 1 170.1539 0.29 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 55.0541 3172.5 301 56.0493 1426.7 135 67.0542 5696.8 541 69.0699 1792.1 170 70.0651 3672.7 349 79.0543 3713.9 353 81.0699 7632 725 82.0652 3060.4 291 83.0729 1275.8 121 84.0808 5647.4 537 91.0546 1554.3 147 93.0698 1300.6 123 96.0808 10483.6 997 98.0963 3851.9 366 108.0809 1324.1 125 110.0964 3907.8 371 122.0964 3977.2 378 124.112 10276.7 977 136.112 6696.2 636 137.1201 2755.7 262 152.1434 7976.9 758 170.154 10504.5 999 //