MassBank Record: AC000335



 Ergosine; 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: AC000335
RECORD_TITLE: Ergosine; 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$NAME: Ergosine CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40(NCE) AC$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 2.66 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 208.0758 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: splash10-0ab9-0090000000-1d994a4c81f1d2682ae8 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 180.0808 C13H10N1+ 0.09 192.0808 C14H10N1+ 0.08 197.1074 C13H13N2+ 0.34 208.0758 C14H10N1O1+ 0.51 208.0976 C11H14N1O3+ 3.76 211.1442 C11H19N2O2+ 0.44 221.1074 C15H13N2+ 0.31 223.1229 C15H15N2+ -0.38 225.1021 C14H13N2O1+ -0.63 237.1025 C15H13N2O1+ 1.09 249.1021 C16H13N2O1+ -0.57 251.1178 C16H15N2O1+ -0.37 263.1391 C14H19N2O3+ 0.31 268.1444 C16H18N3O1+ -0.16 277.0972 C17H13N2O2+ 0.17 292.144 C18H18N3O1+ -1.51 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 70.0659 713631.375 43 180.0808 2124068.75 131 192.0808 1356644.875 83 197.1073 662856.5625 40 208.0757 15992400.0 999 208.0968 720960.8125 44 211.1441 644496.5 39 221.1073 1804009.75 111 223.123 14093796.0 880 225.1022 4990435.5 311 237.1022 515981.75 31 249.1022 1064366.25 65 251.1179 844021.5625 51 263.139 1385167.0 85 268.1444 2644753.25 164 277.0972 805423.875 49 292.1444 521857.09375 31 //

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