MassBank Record: AC000334



 Ergosine; 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: AC000334
RECORD_TITLE: Ergosine; 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$NAME: Ergosine CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30(NCE) AC$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 2.66 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 223.1228 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: splash10-0629-0090000000-c9c2ba2046c70c2606fc PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 180.0808 C13H10N1+ 0.09 208.0757 C14H10N1O1+ 0.03 221.1068 C15H13N2+ -2.41 223.1228 C15H15N2+ -0.82 225.102 C14H13N2O1+ -1.08 233.1072 C16H13N2+ -0.57 249.1021 C16H13N2O1+ -0.57 251.1176 C16H15N2O1+ -1.17 263.1389 C14H19N2O3+ -0.45 268.1443 C16H18N3O1+ -0.53 277.0971 C17H13N2O2+ -0.19 292.1441 C18H18N3O1+ -1.17 320.1392 C19H18N3O2+ -0.47 502.2817 C29H36N5O3+ 0.86 530.2762 C30H36N5O4+ 0.04 548.2865 C30H38N5O5+ -0.44 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 180.0808 500839.90625 33 208.0757 10140103.0 698 221.1073 548177.1875 36 223.123 14503359.0 999 225.1022 6061060.0 416 233.1073 670752.625 45 249.1022 929169.5625 63 251.1179 1431257.375 97 263.139 2274317.25 155 268.1444 9971577.0 686 277.0972 2653241.5 181 292.1444 1034184.9375 70 320.1394 1424109.0 97 502.2813 701696.25 47 530.2762 743869.875 50 548.2867 585983.9375 39 //

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