MassBank Record: AC000345



 Ergotamine; 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: AC000345
RECORD_TITLE: Ergotamine; 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$NAME: Ergotamine CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40(NCE) AC$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 2.7 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: splash10-0ab9-0090000000-2954a971849e3b0201a2 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 70.0658 C4H8N1+ 9.53 180.0806 C13H10N1+ -1.02 192.0807 C14H10N1+ -0.44 197.1074 C13H13N2+ 0.34 208.0757 C14H10N1O1+ 0.03 208.098 C11H14N1O3+ 5.68 221.1072 C15H13N2+ -0.6 223.1228 C15H15N2+ -0.82 225.1021 C14H13N2O1+ -0.63 245.1283 C14H17N2O2+ -0.64 249.102 C16H13N2O1+ -0.97 251.1178 C16H15N2O1+ -0.37 268.1443 C16H18N3O1+ -0.53 277.0971 C17H13N2O2+ -0.19 297.1233 C17H17N2O3+ -0.22 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 70.0651 935500.0625 65 180.0808 1755587.75 124 192.0808 935787.5 65 197.1073 517580.21875 35 208.0757 14002178.0 999 208.0968 754364.3125 52 221.1073 1236656.625 87 223.123 10648478.0 759 225.1022 3847491.75 273 245.1285 927369.3125 65 249.1022 836772.0625 58 251.1179 571215.875 39 268.1444 1668179.75 118 277.0972 599560.875 41 297.1234 861239.0625 60 //

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