MassBank Record: AC000340



 Ergocryptine; 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: AC000340
RECORD_TITLE: Ergocryptine; 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$NAME: Ergocryptine CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40(NCE) AC$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 2.75 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 208.0757 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: splash10-0adi-0190000000-bf6613f44d75d7c8f116 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 180.0806 C13H10N1+ -1.02 181.1336 C10H17N2O1+ 0.3 192.0806 C14H10N1+ -0.96 197.1072 C13H13N2+ -0.67 208.0757 C14H10N1O1+ 0.03 208.0978 C11H14N1O3+ 4.72 211.144 C11H19N2O2+ -0.51 221.1075 C15H13N2+ 0.76 223.1228 C15H15N2+ -0.82 225.102 C14H13N2O1+ -1.08 237.102 C15H13N2O1+ -1.02 251.1176 C16H15N2O1+ -1.17 268.1442 C16H18N3O1+ -0.9 277.1333 C18H17N2O1+ -0.89 305.128 C19H17N2O2+ -1.49 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 70.0659 721045.125 54 180.0808 1976841.625 151 181.1335 505626.34375 37 192.0808 828068.875 62 197.1073 1850775.625 141 208.0757 13004643.0 999 208.0968 742115.0 56 211.1441 673033.4375 50 221.1073 635979.3125 47 223.123 11019820.0 846 225.1022 7188311.5 551 237.1022 667693.3125 50 251.1179 452732.3125 33 268.1444 3753554.25 287 277.1335 1203649.5 91 305.1285 724002.25 54 //

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