MassBank Record: AC000321



 Ergometrinine; LC-ESI-ITFT; MS2; CE: 40; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000321
RECORD_TITLE: Ergometrinine; LC-ESI-ITFT; MS2; CE: 40; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40(NCE) AC$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 208.0755 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: splash10-0ab9-0191000000-08904c9b89d5eb100f67 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 168.0806 C12H10N1+ -1.09 180.0804 C13H10N1+ -2.13 192.0806 C14H10N1+ -0.96 197.1071 C13H13N2+ -1.18 208.0755 C14H10N1O1+ -0.93 208.0981 C14H12N2+ -6.76 221.1071 C15H13N2+ -1.05 223.1226 C15H15N2+ -1.72 251.1175 C16H15N2O1+ -1.57 265.1332 C17H17N2O1+ -1.31 283.1439 C17H19N2O2+ -0.73 311.1623 C18H21N3O2+ -1.7 326.1857 C19H24N3O2+ -1.86 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 168.0808 212807.1875 40 180.0808 270145.09375 51 192.0808 197386.765625 37 197.1073 515883.4375 98 208.0757 5176206.5 999 208.0995 417075.875 79 221.1073 221331.453125 41 223.123 3055106.75 589 251.1179 528907.75 101 265.1335 534120.9375 102 283.1441 404682.78125 77 311.1628 209486.828125 39 326.1863 1906159.75 367 //

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