MassBank Record: AC000344



 Ergotamine; 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: AC000344
RECORD_TITLE: Ergotamine; 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$NAME: Ergotamine CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30(NCE) AC$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 2.7 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 223.1229 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: splash10-0629-0090000000-50bfb36f0bd1e63448c6 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 180.0806 C13H10N1+ -1.02 197.1074 C13H13N2+ 0.34 208.0757 C14H10N1O1+ 0.03 221.107 C15H13N2+ -1.5 223.1229 C15H15N2+ -0.38 225.1021 C14H13N2O1+ -0.63 233.1074 C16H13N2+ 0.29 245.1283 C14H17N2O2+ -0.64 249.1022 C16H13N2O1+ -0.17 251.1179 C16H15N2O1+ 0.02 268.1443 C16H18N3O1+ -0.53 277.0972 C17H13N2O2+ 0.17 292.1443 C18H18N3O1+ -0.49 297.1232 C17H17N2O3+ -0.56 314.1508 C19H22O4+ -1.48 320.1393 C19H18N3O2+ -0.16 536.2659 C32H34N5O3+ 0.53 582.2712 C33H36N5O5+ 0.19 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 70.0659 483498.3125 40 180.0808 593574.625 50 197.1073 378196.90625 31 208.0757 9869481.0 852 221.1073 616899.4375 52 223.123 11569441.0 999 225.1022 5115545.5 441 233.1073 591449.125 50 245.1285 621402.0 52 249.1022 859968.3125 73 251.1179 1152612.875 98 268.1444 7481892.5 645 277.0972 1900215.5 163 292.1444 1047418.0 89 297.1234 1825436.5 156 314.1513 395825.625 33 320.1394 1061868.0 90 536.2656 424022.46875 35 582.2711 498053.875 42 //

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