MassBank Record: NA000569



 Senecionine; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NA000569
RECORD_TITLE: Senecionine; LC-ESI-ITFT; MS2; CE: 50%; 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 132

CH$NAME: Senecionine CH$NAME: (1R,4Z,6R,7R,17R)-4-ethylidene-7-hydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.0^{14,17}]heptadec-11-ene-3,8-dione CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C18H25NO5 CH$EXACT_MASS: 335.1733 CH$SMILES: C\C=C1\C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23 CH$IUPAC: InChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-/m1/s1 CH$LINK: CAS 130-01-8 CH$LINK: CHEBI 9107 CH$LINK: KEGG C06176 CH$LINK: PUBCHEM CID:5280906 CH$LINK: INCHIKEY HKODIGSRFALUTA-JTLQZVBZSA-N CH$LINK: CHEMSPIDER 10254883
AC$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 50 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50x2.1 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 5.846 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 195.0875 MS$FOCUSED_ION: PRECURSOR_M/Z 336.1805 MS$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: splash10-0a4i-0629000000-54e103dc2c5951112a20 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 103.0541 C8H7+ 1 103.0542 -0.83 118.065 C8H8N+ 1 118.0651 -1.14 120.0807 C8H10N+ 1 120.0808 -0.4 122.0963 C8H12N+ 1 122.0964 -1.31 138.0912 C8H12NO+ 1 138.0913 -0.82 153.0911 C9H13O2+ 1 153.091 0.49 220.1328 C13H18NO2+ 1 220.1332 -1.98 238.1443 C13H20NO3+ 1 238.1438 2.27 290.1749 C17H24NO3+ 1 290.1751 -0.73 292.1902 C17H26NO3+ 1 292.1907 -1.64 308.1856 C17H26NO4+ 1 308.1856 -0.19 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 103.0541 1219.4 13 118.065 2411.8 26 120.0807 35019.7 387 122.0963 2390.8 26 138.0912 19059.2 210 153.0911 2400.2 26 220.1328 2985.1 33 238.1443 2173.1 24 290.1749 14764.1 163 292.1902 2251.6 24 308.1856 90306.9 999 //