MassBank Record: AC000341



 Ergocryptine; LC-ESI-ITFT; MS2; CE: 55; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000341
RECORD_TITLE: Ergocryptine; LC-ESI-ITFT; MS2; CE: 55; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55(NCE) AC$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 208.0756 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: splash10-0a4i-0490000000-c175e83aa85e8d8d54cd PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 167.0728 C12H9N1+ -0.95 178.065 C13H8N1+ -0.74 180.0806 C13H10N1+ -1.02 182.0966 C13H12N1+ 0.9 191.0729 C14H9N1+ -0.3 192.0806 C14H10N1+ -0.96 194.0967 C14H12N1+ 1.36 197.1073 C13H13N2+ -0.16 207.0678 C14H9N1O1+ -0.33 207.0915 C14H11N2+ -0.87 208.0756 C14H10N1O1+ -0.45 208.0988 C14H12N2+ -3.39 211.1441 C11H19N2O2+ -0.04 221.1073 C15H13N2+ -0.14 223.1228 C15H15N2+ -0.82 225.1021 C14H13N2O1+ -0.63 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 70.0659 868138.3125 62 167.073 575281.0625 40 178.0651 441293.25 31 180.0808 6948852.0 506 182.0964 617191.3125 44 191.073 1368412.25 98 192.0808 2181972.5 158 194.0964 677824.9375 48 197.1073 1384067.25 99 207.0679 1792940.0 129 207.0917 1307900.5 94 208.0757 13705110.0 999 208.0995 2690729.0 195 211.1441 637453.5 45 221.1073 973128.5 70 223.123 6009317.0 437 225.1022 2281568.75 165 //

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