MassBank Record: AC000339



 Ergocryptine; 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: AC000339
RECORD_TITLE: Ergocryptine; 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$NAME: Ergocryptine CH$NAME: 12'-hydroxy-2'-(1-methylethyl)-5'alpha-(2-methylpropyl)ergotaman-3',6',18-trione CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C32H41N5O5 CH$EXACT_MASS: 575.31077 CH$SMILES: CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O CH$IUPAC: InChI=1S/C32H41N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,13,15,17-18,20,24-26,33,41H,7,10-12,14,16H2,1-5H3,(H,34,38)/t20-,24-,25+,26+,31-,32+/m1/s1 CH$LINK: INCHIKEY YDOTUXAWKBPQJW-NSLWYYNWSA-N CH$LINK: CAS 511-09-1 CH$LINK: PUBCHEM CID:134551 CH$LINK: CHEMSPIDER 118591 CH$LINK: KNAPSACK C00001721 CH$LINK: COMPTOX DTXSID70893244
AC$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 2.75 AC$CHROMATOGRAPHY: NAPS_RTI 722 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 268.1443 MS$FOCUSED_ION: PRECURSOR_M/Z 576.3175 MS$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: splash10-06di-0090000000-4808a5b05d7970ef146d PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 197.1073 C13H13N2+ -0.16 208.0757 C14H10N1O1+ 0.03 223.1228 C15H15N2+ -0.82 225.1021 C14H13N2O1+ -0.63 251.1177 C16H15N2O1+ -0.77 268.1443 C16H18N3O1+ -0.53 277.1324 C16H15N5+ 0.74 291.1702 C16H23N2O3+ -0.42 305.1282 C19H17N2O2+ -0.84 348.1703 C21H22N3O2+ -1.02 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 70.0659 603816.625 33 197.1073 1586609.125 89 208.0757 8671037.0 492 223.123 9649489.0 548 225.1022 8512253.0 483 251.1179 957552.4375 53 268.1444 17556940.0 999 277.1322 916634.9375 51 291.1703 1588612.625 89 305.1285 2984572.25 168 348.1707 2321911.0 131 //

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