MassBank Record: AC000317



 Ergometrine; LC-ESI-ITFT; MS2; CE: 55; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000317
RECORD_TITLE: Ergometrine; LC-ESI-ITFT; MS2; CE: 55; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55(NCE) AC$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: splash10-0ab9-0390000000-956c50985c68f3ae7782 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 167.0728 C12H9N1+ -0.95 168.0806 C12H10N1+ -1.09 180.0806 C13H10N1+ -1.02 181.0888 C13H11N1+ 1.05 182.0833 C12H10N2+ -3.04 182.0966 C13H12N1+ 0.9 191.073 C14H9N1+ 0.22 192.0806 C14H10N1+ -0.96 193.0746 C13H9N2+ -7.4 194.097 C14H12N1+ 2.91 196.1124 C14H14N1+ 1.59 197.1072 C13H13N2+ -0.67 207.0681 C14H9N1O1+ 1.12 207.0915 C14H11N2+ -0.87 208.0758 C14H10N1O1+ 0.51 208.0992 C14H12N2+ -1.47 221.1072 C15H13N2+ -0.6 222.1152 C15H14N2+ 0.19 223.1227 C15H15N2+ -1.27 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 167.073 488310.8125 44 168.0808 509745.125 46 180.0808 2289624.75 211 181.0886 410242.375 37 182.0839 767305.125 70 182.0964 1065964.375 97 191.073 654147.5 59 192.0808 1884218.125 173 193.076 491297.5625 44 194.0964 986652.6875 90 196.1121 502479.875 45 197.1073 2697542.5 248 207.0679 836404.1875 76 207.0917 3447753.25 318 208.0757 4810215.0 444 208.0995 7333713.0 678 221.1073 1249860.875 114 222.1152 509451.4375 46 223.123 10792904.0 999 //

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