MassBank Record: AC000320



 Ergometrinine; LC-ESI-ITFT; MS2; CE: 30; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000320
RECORD_TITLE: Ergometrinine; LC-ESI-ITFT; MS2; CE: 30; R=17500; [M+H]+
DATE: 2017.07.07
AUTHORS: , Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Claviceps purpurea sclerotia

CH$NAME: Ergometrinine CH$NAME: Ergonovinine CH$NAME: Ergobasinine CH$NAME: (6aR,9S)-N-[(2S)-1-hydroxypropan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C19H23N3O2 CH$EXACT_MASS: 325.17903 CH$SMILES: C[C@@H](CO)NC(=O)[C@@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C CH$IUPAC: InChI=1S/C19H23N3O2/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24)/t11-,13-,17+/m0/s1 CH$LINK: INCHIKEY WVVSZNPYNCNODU-PLQHRBFRSA-N CH$LINK: CAS 479-00-5 CH$LINK: PUBCHEM CID:5486180 CH$LINK: CHEMSPIDER 4588887 CH$LINK: KNAPSACK C00011206 CH$LINK: COMPTOX DTXSID90893241
AC$INSTRUMENT: Q-Exactive Orbitrap 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$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30(NCE) AC$MASS_SPECTROMETRY: RESOLUTION 17500 AC$CHROMATOGRAPHY: COLUMN_NAME Agilent RRHD Eclipse 50 x 2 mm, 1.8 uM AC$CHROMATOGRAPHY: FLOW_GRADIENT 100:0 at 0 min, 100:0 at 0.5 min, 0:100 at 3.5 min, 0:100 at 5.5 min, 100:0 at 7 min AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL min-1 AC$CHROMATOGRAPHY: RETENTION_TIME 2.36 AC$CHROMATOGRAPHY: NAPS_RTI 529 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 326.1857 MS$FOCUSED_ION: PRECURSOR_M/Z 326.1858 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: DEPROFILE Proteowizard MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
PK$SPLASH: splash10-004i-0069000000-d1f753b7b824baf9e3f2 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 197.1071 C13H13N2+ -1.18 208.0754 C14H10N1O1+ -1.41 223.1226 C15H15N2+ -1.72 251.1175 C16H15N2O1+ -1.57 265.1331 C17H17N2O1+ -1.68 283.1437 C17H19N2O2+ -1.44 326.1857 C19H24N3O2+ -1.86 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 197.1073 243861.34375 31 208.0757 2155534.0 290 223.123 1625777.5 218 251.1179 396496.625 52 265.1335 799778.1875 107 283.1441 750032.4375 100 326.1863 7392912.0 999 //

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