MassBank Record: AC000346



 Ergotamine; 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: AC000346
RECORD_TITLE: Ergotamine; 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$NAME: Ergotamine CH$NAME: Ergotamin CH$NAME: ergotaminum CH$NAME: 12'-Hydroxy-2'-methyl-5'alpha-(phenylmethyl)ergotaman-3',6',18-trione CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C33H35N5O5 CH$EXACT_MASS: 581.26381 CH$SMILES: C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C CH$IUPAC: InChI=1S/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)/t21-,25-,26+,27+,32-,33+/m1/s1 CH$LINK: INCHIKEY XCGSFFUVFURLIX-VFGNJEKYSA-N CH$LINK: CAS 379-79-3 CH$LINK: PUBCHEM CID:8223 CH$LINK: CHEMSPIDER 7930 CH$LINK: KNAPSACK C00001724 CH$LINK: COMPTOX DTXSID9043774
AC$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 2.7 AC$CHROMATOGRAPHY: NAPS_RTI 688 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 208.0757 MS$FOCUSED_ION: PRECURSOR_M/Z 582.2705 MS$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: splash10-0a4i-0490000000-04f17c2bba320a112106 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 120.081 C8H10N1+ 1.8 167.0729 C12H9N1+ -0.35 180.0807 C13H10N1+ -0.47 182.0965 C13H12N1+ 0.35 190.0651 C14H8N1+ -0.17 191.0729 C14H9N1+ -0.3 192.0807 C14H10N1+ -0.44 194.0968 C14H12N1+ 1.88 197.1073 C13H13N2+ -0.16 207.0679 C14H9N1O1+ 0.15 207.0915 C14H11N2+ -0.87 208.0757 C14H10N1O1+ 0.03 208.0989 C14H12N2+ -2.91 221.1073 C15H13N2+ -0.14 223.1228 C15H15N2+ -0.82 225.1022 C14H13N2O1+ -0.19 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 70.0659 1009797.125 88 120.0808 919078.75 80 167.073 456643.4375 39 180.0808 4450462.5 395 182.0964 548093.4375 47 190.0651 468059.46875 40 191.073 1835005.875 162 192.0808 2069001.25 183 194.0964 576677.0 50 197.1073 486447.9375 42 207.0679 2206033.5 195 207.0917 1266919.5 111 208.0757 11221585.0 999 208.0995 2172841.25 192 221.1073 1575817.0 139 223.123 4401680.0 391 225.1022 913020.8125 80 //

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