MassBank Record: AC000333



 Ergosine; 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: AC000333
RECORD_TITLE: Ergosine; 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$NAME: Ergosine CH$NAME: 12'-hydroxy-2'-methyl-5' alpha-(2-methylpropyl)-8 alpha-ergotaman-3',6',18-trione CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C30H37N5O5 CH$EXACT_MASS: 547.27946 CH$SMILES: CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O CH$IUPAC: InChI=1S/C30H37N5O5/c1-16(2)11-23-27(37)34-10-6-9-24(34)30(39)35(23)28(38)29(3,40-30)32-26(36)18-12-20-19-7-5-8-21-25(19)17(14-31-21)13-22(20)33(4)15-18/h5,7-8,12,14,16,18,22-24,31,39H,6,9-11,13,15H2,1-4H3,(H,32,36)/t18-,22-,23+,24+,29-,30+/m1/s1 CH$LINK: INCHIKEY NESVMZOPWPCFAU-ZPRCMDFASA-N CH$LINK: CAS 561-94-4 CH$LINK: PUBCHEM CID:105137 CH$LINK: CHEMSPIDER 94851 CH$LINK: KNAPSACK C00001723 CH$LINK: COMPTOX DTXSID50893989
AC$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 2.66 AC$CHROMATOGRAPHY: NAPS_RTI 667 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 548.2866 MS$FOCUSED_ION: PRECURSOR_M/Z 548.2862 MS$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: splash10-00kb-0080090000-aadf0c51c201ffab09dd PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 208.0757 C14H10N1O1+ 0.03 223.1229 C15H15N2+ -0.38 225.102 C14H13N2O1+ -1.08 251.1179 C16H15N2O1+ 0.02 263.1389 C14H19N2O3+ -0.45 268.1443 C16H18N3O1+ -0.53 277.0971 C17H13N2O2+ -0.19 320.1393 C19H18N3O2+ -0.16 502.2816 C29H36N5O3+ 0.66 530.2761 C30H36N5O4+ -0.15 548.2866 C30H38N5O5+ -0.26 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 208.0757 2252963.5 137 223.123 4381307.0 269 225.1022 2033786.125 124 251.1179 948461.0625 57 263.139 1120238.125 68 268.1444 9337700.0 574 277.0972 2678721.25 164 320.1394 2078819.375 127 502.2813 829185.75 50 530.2762 6270613.5 385 548.2867 16220712.0 999 //

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