MassBank Record: AC000316



 Ergometrine; 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: AC000316
RECORD_TITLE: Ergometrine; 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$NAME: Ergometrine CH$NAME: ergonovine CH$NAME: ergobasine CH$NAME: (6aR,9R)-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-XTQGRXLLSA-N CH$LINK: CAS 60-79-7 CH$LINK: PUBCHEM CID:443884 CH$LINK: CHEMSPIDER 391970 CH$LINK: KNAPSACK C00001722 CH$LINK: COMPTOX DTXSID8046323
AC$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 2.26 AC$CHROMATOGRAPHY: NAPS_RTI 487 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 223.1227 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: splash10-00di-0191000000-236b6afd1f3890439359 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 180.0806 C13H10N1+ -1.02 192.0807 C14H10N1+ -0.44 197.1072 C13H13N2+ -0.67 208.0757 C14H10N1O1+ 0.03 208.0991 C14H12N2+ -1.95 223.1227 C15H15N2+ -1.27 251.1177 C16H15N2O1+ -0.77 283.1437 C17H19N2O2+ -1.44 311.1625 C18H21N3O2+ -1.06 326.1859 C19H24N3O2+ -1.25 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 180.0808 935727.8125 46 192.0808 780467.0 38 197.1073 3297011.0 164 208.0757 4893128.0 245 208.0995 2441152.5 121 223.123 19871346.0 999 251.1179 904648.0 44 283.1441 1018451.9375 50 311.1628 661534.75 32 326.1863 3626899.0 181 //

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