MassBank Record: AC000343



 Ergotamine; LC-ESI-ITFT; MS2; CE: 20; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000343
RECORD_TITLE: Ergotamine; LC-ESI-ITFT; MS2; CE: 20; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20(NCE) AC$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 582.2708 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: splash10-00lr-0090080000-6a0e6193af4edbb8ea17 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 208.0756 C14H10N1O1+ -0.45 223.1228 C15H15N2+ -0.82 225.1022 C14H13N2O1+ -0.19 251.1176 C16H15N2O1+ -1.17 268.1443 C16H18N3O1+ -0.53 277.0971 C17H13N2O2+ -0.19 297.1235 C17H17N2O3+ 0.45 320.1393 C19H18N3O2+ -0.16 536.263 C32H34N5O3+ -4.88 564.2606 C33H34N5O4+ 0.13 582.2708 C33H36N5O5+ -0.5 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 208.0757 2181289.5 143 223.123 3305750.0 218 225.1022 1919236.25 126 251.1179 1057548.25 69 268.1444 7619270.0 504 277.0972 1946600.0 128 297.1234 1089435.875 71 320.1394 1816601.75 119 536.2656 566702.5 36 564.2605 3409176.75 224 582.2711 15086589.0 999 //

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